LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 Created orthogonal box = (0 0 0) to (6.42608 3.7101 175.698) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5681 7.42019 9.08784 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 1 1 21 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.9360282 -9.9360282 335.14869 -26.857767 -26.857767 1059.1616 -9.9360282 0 8 -10.061249 -10.061249 25.654882 38.176713 38.176713 0.61122077 -10.061249 0 Loop time of 2.02461 on 1 procs for 8 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9360281623 -10.0612491541 -10.0612491541 Force two-norm initial, final = 2.91776 0.164699 Force max component initial, final = 2.76918 0.100259 Final line search alpha, max atom move = 2.33364e-07 2.33969e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8451 | 1.8451 | 1.8451 | 0.0 | 91.13 Neigh | 0.087056 | 0.087056 | 0.087056 | 0.0 | 4.30 Comm | 0.044236 | 0.044236 | 0.044236 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04821 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 -10.094845 -10.094845 -41.337834 45.710262 39.309077 -209.03284 -10.094845 0 10 -10.09621 -10.09621 32.350365 35.012487 33.238023 28.800584 -10.09621 0 Loop time of 1.59565 on 1 procs for 2 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0948449587 -10.096209704 -10.096209704 Force two-norm initial, final = 0.59158 0.218437 Force max component initial, final = 0.548364 0.0915379 Final line search alpha, max atom move = 1.78821e-07 1.63689e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5631 | 1.5631 | 1.5631 | 0.0 | 97.96 Neigh | 0.024257 | 0.024257 | 0.024257 | 0.0 | 1.52 Comm | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005784 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 2 Dangerous builds = 2 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 -10.09621 -10.09621 32.350365 35.012487 33.238023 28.800584 -10.09621 0 11 -10.09621 -10.09621 32.350365 35.012487 33.238023 28.800584 -10.09621 0 Loop time of 1.50947 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 = -10.096209704 -10.096209704 -10.096209704 Force two-norm initial, final = 0.218386 0.218386 Force max component initial, final = 0.0916215 0.0916215 Final line search alpha, max atom move = 2.08177e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 96.81 Neigh | 0.0037229 | 0.0037229 | 0.0037229 | 0.0 | 0.25 Comm | 0.0023568 | 0.0023568 | 0.0023568 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.04205 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 -10.095259 -10.095259 34.270213 24.826712 44.287701 33.696224 -10.095259 0 12 -10.095259 -10.095259 34.270213 24.826712 44.287701 33.696224 -10.095259 0 Loop time of 1.538 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 = -10.0952586144 -10.0952586144 -10.0952586144 Force two-norm initial, final = 0.226915 0.226915 Force max component initial, final = 0.115893 0.115893 Final line search alpha, max atom move = 1.64578e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.424 | 1.424 | 1.424 | 0.0 | 92.59 Neigh | 0.0037467 | 0.0037467 | 0.0037467 | 0.0 | 0.24 Comm | 0.084113 | 0.084113 | 0.084113 | 0.0 | 5.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Other | | 0.02609 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9272 ave 9272 max 9272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 -10.092614 -10.092614 39.411642 15.273929 55.686712 47.274286 -10.092614 0 13 -10.092614 -10.092614 39.411642 15.273929 55.686712 47.274286 -10.092614 0 Loop time of 1.53253 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 = -10.0926138676 -10.0926138676 -10.0926138676 Force two-norm initial, final = 0.253624 0.253624 Force max component initial, final = 0.145722 0.145722 Final line search alpha, max atom move = 1.30889e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 94.16 Neigh | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 0.25 Comm | 0.022863 | 0.022863 | 0.022863 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.06278 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 -10.088798 -10.088798 46.6316 6.6297422 67.05197 66.213088 -10.088798 0 14 -10.088798 -10.088798 46.6316 6.6297422 67.05197 66.213088 -10.088798 0 Loop time of 1.51229 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 = -10.08879808 -10.08879808 -10.08879808 Force two-norm initial, final = 0.296145 0.296145 Force max component initial, final = 0.175463 0.175463 Final line search alpha, max atom move = 1.08704e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4639 | 1.4639 | 1.4639 | 0.0 | 96.80 Neigh | 0.0038111 | 0.0038111 | 0.0038111 | 0.0 | 0.25 Comm | 0.018628 | 0.018628 | 0.018628 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 -10.084578 -10.084578 54.626264 -0.9602384 77.708591 87.130438 -10.084578 0 15 -10.084578 -10.084578 54.626264 -0.9602384 77.708591 87.130438 -10.084578 0 Loop time of 1.51048 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 = -10.084577918 -10.084577918 -10.084577918 Force two-norm initial, final = 0.347407 0.347407 Force max component initial, final = 0.228005 0.228005 Final line search alpha, max atom move = 8.36538e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4419 | 1.4419 | 1.4419 | 0.0 | 95.46 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 0.25 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.04206 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 -10.080616 -10.080616 62.228767 -7.407439 86.990207 107.10353 -10.080616 0 16 -10.080616 -10.080616 62.228767 -7.407439 86.990207 107.10353 -10.080616 0 Loop time of 1.507 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 = -10.0806159781 -10.0806159781 -10.0806159781 Force two-norm initial, final = 0.398903 0.398903 Force max component initial, final = 0.280271 0.280271 Final line search alpha, max atom move = 6.80537e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 96.54 Neigh | 0.0037818 | 0.0037818 | 0.0037818 | 0.0 | 0.25 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 -10.077195 -10.077195 68.653337 -12.218818 94.305619 123.87321 -10.077195 0 17 -10.077195 -10.077195 68.653337 -12.218818 94.305619 123.87321 -10.077195 0 Loop time of 1.55379 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 = -10.0771951005 -10.0771951005 -10.0771951005 Force two-norm initial, final = 0.443239 0.443239 Force max component initial, final = 0.324154 0.324154 Final line search alpha, max atom move = 5.88408e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5052 | 1.5052 | 1.5052 | 0.0 | 96.87 Neigh | 0.0038152 | 0.0038152 | 0.0038152 | 0.0 | 0.25 Comm | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.04231 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 -10.074903 -10.074903 73.004837 -15.374253 99.165508 135.22326 -10.074903 0 18 -10.074903 -10.074903 73.004837 -15.374253 99.165508 135.22326 -10.074903 0 Loop time of 1.53255 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 = -10.0749030517 -10.0749030517 -10.0749030517 Force two-norm initial, final = 0.473805 0.473805 Force max component initial, final = 0.353855 0.353855 Final line search alpha, max atom move = 5.39019e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4227 | 1.4227 | 1.4227 | 0.0 | 92.83 Neigh | 0.044623 | 0.044623 | 0.044623 | 0.0 | 2.91 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.04641 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68678 ave 68678 max 68678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68678 Ave neighs/atom = 592.052 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 -10.073977 -10.073977 74.80807 -16.737327 101.19027 139.97127 -10.073977 0 19 -10.073977 -10.073977 74.80807 -16.737327 101.19027 139.97127 -10.073977 0 Loop time of 1.53204 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 = -10.0739770712 -10.0739770712 -10.0739770712 Force two-norm initial, final = 0.48673 0.48673 Force max component initial, final = 0.36628 0.36628 Final line search alpha, max atom move = 5.20735e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 94.17 Neigh | 0.040552 | 0.040552 | 0.040552 | 0.0 | 2.65 Comm | 0.022868 | 0.022868 | 0.022868 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 -10.074564 -10.074564 73.8289 -16.241661 100.21266 137.5157 -10.074564 0 20 -10.074564 -10.074564 73.8289 -16.241661 100.21266 137.5157 -10.074564 0 Loop time of 1.52729 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 = -10.0745641999 -10.0745641999 -10.0745641999 Force two-norm initial, final = 0.480194 0.480194 Force max component initial, final = 0.359854 0.359854 Final line search alpha, max atom move = 5.30034e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4949 | 1.4949 | 1.4949 | 0.0 | 97.88 Neigh | 0.024392 | 0.024392 | 0.024392 | 0.0 | 1.60 Comm | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.00548 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68646 ave 68646 max 68646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68646 Ave neighs/atom = 591.776 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 -10.07654 -10.07654 70.221678 -13.692609 96.163489 128.19415 -10.07654 0 21 -10.07654 -10.07654 70.221678 -13.692609 96.163489 128.19415 -10.07654 0 Loop time of 1.50357 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 = -10.0765396727 -10.0765396727 -10.0765396727 Force two-norm initial, final = 0.454905 0.454905 Force max component initial, final = 0.335461 0.335461 Final line search alpha, max atom move = 5.68575e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4227 | 1.4227 | 1.4227 | 0.0 | 94.62 Neigh | 0.040544 | 0.040544 | 0.040544 | 0.0 | 2.70 Comm | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.03796 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -10.079536 -10.079536 64.502448 -9.3005751 89.689864 113.11806 -10.079536 0 22 -10.079536 -10.079536 64.502448 -9.3005751 89.689864 113.11806 -10.079536 0 Loop time of 1.51249 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 = -10.0795364645 -10.0795364645 -10.0795364645 Force two-norm initial, final = 0.414799 0.414799 Force max component initial, final = 0.29601 0.29601 Final line search alpha, max atom move = 6.44353e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 96.80 Neigh | 0.0037317 | 0.0037317 | 0.0037317 | 0.0 | 0.25 Comm | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.04218 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 -10.083563 -10.083563 57.060389 -3.6091484 80.956551 93.833765 -10.083563 0 23 -10.083563 -10.083563 57.060389 -3.6091484 80.956551 93.833765 -10.083563 0 Loop time of 1.53216 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 = -10.0835631957 -10.0835631957 -10.0835631957 Force two-norm initial, final = 0.364612 0.364612 Force max component initial, final = 0.245546 0.245546 Final line search alpha, max atom move = 7.76777e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4631 | 1.4631 | 1.4631 | 0.0 | 95.49 Neigh | 0.0038688 | 0.0038688 | 0.0038688 | 0.0 | 0.25 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.0463 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -10.087796 -10.087796 49.055305 3.584542 70.70974 72.871632 -10.087796 0 24 -10.087796 -10.087796 49.055305 3.584542 70.70974 72.871632 -10.087796 0 Loop time of 1.51076 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 = -10.0877957836 -10.0877957836 -10.0877957836 Force two-norm initial, final = 0.312253 0.312253 Force max component initial, final = 0.190692 0.190692 Final line search alpha, max atom move = 1.00022e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 97.88 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.25 Comm | 0.0023367 | 0.0023367 | 0.0023367 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 -10.091832 -10.091832 41.426835 11.888888 59.530477 52.86114 -10.091832 0 25 -10.091832 -10.091832 41.426835 11.888888 59.530477 52.86114 -10.091832 0 Loop time of 1.53171 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 = -10.0918324689 -10.0918324689 -10.0918324689 Force two-norm initial, final = 0.265818 0.265818 Force max component initial, final = 0.155781 0.155781 Final line search alpha, max atom move = 1.22438e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4586 | 1.4586 | 1.4586 | 0.0 | 95.23 Neigh | 0.044777 | 0.044777 | 0.044777 | 0.0 | 2.92 Comm | 0.0024054 | 0.0024054 | 0.0024054 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 -10.095052 -10.095052 35.351483 21.13751 48.045279 36.87166 -10.095052 0 26 -10.095052 -10.095052 35.351483 21.13751 48.045279 36.87166 -10.095052 0 Loop time of 1.51992 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 = -10.0950518268 -10.0950518268 -10.0950518268 Force two-norm initial, final = 0.232939 0.232939 Force max component initial, final = 0.125726 0.125726 Final line search alpha, max atom move = 1.51707e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 97.88 Neigh | 0.003829 | 0.003829 | 0.003829 | 0.0 | 0.25 Comm | 0.0024114 | 0.0024114 | 0.0024114 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26 -10.096653 -10.096653 32.179645 31.210747 36.902098 28.42609 -10.096653 0 27 -10.096653 -10.096653 32.179645 31.210747 36.902098 28.42609 -10.096653 0 Loop time of 1.50722 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 = -10.0966526782 -10.0966526782 -10.0966526782 Force two-norm initial, final = 0.218133 0.218133 Force max component initial, final = 0.0965663 0.0965663 Final line search alpha, max atom move = 1.97517e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 96.50 Neigh | 0.0038509 | 0.0038509 | 0.0038509 | 0.0 | 0.26 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27 -10.096235 -10.096235 32.961195 41.966367 26.392934 30.524283 -10.096235 0 28 -10.096235 -10.096235 32.961195 41.966367 26.392934 30.524283 -10.096235 0 Loop time of 1.52892 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 = -10.0962354455 -10.0962354455 -10.0962354455 Force two-norm initial, final = 0.221959 0.221959 Force max component initial, final = 0.109819 0.109819 Final line search alpha, max atom move = 1.73682e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 96.56 Neigh | 0.044602 | 0.044602 | 0.044602 | 0.0 | 2.92 Comm | 0.0024223 | 0.0024223 | 0.0024223 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.005503 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28 -10.092968 -10.092968 39.053914 53.302779 16.878898 46.980064 -10.092968 0 29 -10.092968 -10.092968 39.053914 53.302779 16.878898 46.980064 -10.092968 0 Loop time of 1.52823 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 = -10.0929683464 -10.0929683464 -10.0929683464 Force two-norm initial, final = 0.250418 0.250418 Force max component initial, final = 0.139484 0.139484 Final line search alpha, max atom move = 1.36743e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4961 | 1.4961 | 1.4961 | 0.0 | 97.90 Neigh | 0.024211 | 0.024211 | 0.024211 | 0.0 | 1.58 Comm | 0.0023763 | 0.0023763 | 0.0023763 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.005447 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29 -10.086175 -10.086175 51.644514 64.903656 8.5848513 81.445035 -10.086175 0 30 -10.086175 -10.086175 51.644514 64.903656 8.5848513 81.445035 -10.086175 0 Loop time of 1.52561 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 = -10.0861745638 -10.0861745638 -10.0861745638 Force two-norm initial, final = 0.319208 0.319208 Force max component initial, final = 0.213127 0.213127 Final line search alpha, max atom move = 8.94934e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 91.47 Neigh | 0.024075 | 0.024075 | 0.024075 | 0.0 | 1.58 Comm | 0.039176 | 0.039176 | 0.039176 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.06679 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68678 ave 68678 max 68678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68678 Ave neighs/atom = 592.052 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30 -10.075155 -10.075155 71.848405 76.354845 1.5868725 137.6035 -10.075155 0 31 -10.075155 -10.075155 71.848405 76.354845 1.5868725 137.6035 -10.075155 0 Loop time of 1.53469 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 = -10.075154649 -10.075154649 -10.075154649 Force two-norm initial, final = 0.447352 0.447352 Force max component initial, final = 0.360084 0.360084 Final line search alpha, max atom move = 5.29695e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 93.91 Neigh | 0.044591 | 0.044591 | 0.044591 | 0.0 | 2.91 Comm | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.0464 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31 -10.059534 -10.059534 100.39819 86.719956 -4.1305973 218.60522 -10.059534 0 32 -10.059534 -10.059534 100.39819 86.719956 -4.1305973 218.60522 -10.059534 0 Loop time of 1.6177 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 = -10.0595341707 -10.0595341707 -10.0595341707 Force two-norm initial, final = 0.646859 0.646859 Force max component initial, final = 0.572051 0.572051 Final line search alpha, max atom move = 1.66711e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5277 | 1.5277 | 1.5277 | 0.0 | 94.43 Neigh | 0.024331 | 0.024331 | 0.024331 | 0.0 | 1.50 Comm | 0.04348 | 0.04348 | 0.04348 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Other | | 0.02215 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32 -10.03878 -10.03878 137.95539 95.224963 -8.6467746 327.28799 -10.03878 0 33 -10.03878 -10.03878 137.95539 95.224963 -8.6467746 327.28799 -10.03878 0 Loop time of 1.59391 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 = -10.038779529 -10.038779529 -10.038779529 Force two-norm initial, final = 0.924928 0.924928 Force max component initial, final = 0.856455 0.856455 Final line search alpha, max atom move = 1.11351e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4882 | 1.4882 | 1.4882 | 0.0 | 93.37 Neigh | 0.040503 | 0.040503 | 0.040503 | 0.0 | 2.54 Comm | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.06275 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33 -10.012917 -10.012917 184.49086 100.4049 -12.117356 465.18503 -10.012917 0 34 -10.012917 -10.012917 184.49086 100.4049 -12.117356 465.18503 -10.012917 0 Loop time of 1.66921 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 = -10.0129171118 -10.0129171118 -10.0129171118 Force two-norm initial, final = 1.28414 1.28414 Force max component initial, final = 1.21731 1.21731 Final line search alpha, max atom move = 3.91715e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5751 | 1.5751 | 1.5751 | 0.0 | 94.36 Neigh | 0.044661 | 0.044661 | 0.044661 | 0.0 | 2.68 Comm | 0.022916 | 0.022916 | 0.022916 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.02643 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68754 ave 68754 max 68754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68754 Ave neighs/atom = 592.707 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34 -9.982157 -9.982157 239.49662 101.16832 -14.733393 632.05495 -9.982157 0 42 -10.048988 -10.048988 197.97772 275.6593 53.94372 264.33013 -10.048988 0 Loop time of 3.51438 on 1 procs for 8 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 = -9.98215699869 -10.0489875234 -10.0489875234 Force two-norm initial, final = 1.72309 1.01351 Force max component initial, final = 1.65398 0.722569 Final line search alpha, max atom move = 6.59919e-09 4.76837e-09 Iterations, force evaluations = 8 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3318 | 3.3318 | 3.3318 | 0.0 | 94.81 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 0.86 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Other | | 0.1306 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9226 ave 9226 max 9226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42 -10.036501 -10.036501 221.63418 273.59659 53.387164 337.91879 -10.036501 0 43 -10.036501 -10.036501 221.63418 273.59659 53.387164 337.91879 -10.036501 0 Loop time of 1.69585 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 = -10.0365005366 -10.0365005366 -10.0365005366 Force two-norm initial, final = 1.14907 1.14907 Force max component initial, final = 0.882241 0.882241 Final line search alpha, max atom move = 5.40484e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6058 | 1.6058 | 1.6058 | 0.0 | 94.69 Neigh | 0.024152 | 0.024152 | 0.024152 | 0.0 | 1.42 Comm | 0.059738 | 0.059738 | 0.059738 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.006094 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43 -10.02302 -10.02302 246.90445 269.80637 53.062781 417.84421 -10.02302 0 45 -10.02302 -10.02302 246.9039 269.80582 53.062446 417.84342 -10.02302 0 Loop time of 3.25425 on 1 procs for 2 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0230197381 -10.0230197532 -10.0230197532 Force two-norm initial, final = 1.31309 1.31309 Force max component initial, final = 1.09091 1.09091 Final line search alpha, max atom move = 4.37101e-09 4.76837e-09 Iterations, force evaluations = 2 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.091 | 3.091 | 3.091 | 0.0 | 94.98 Neigh | 0.068785 | 0.068785 | 0.068785 | 0.0 | 2.11 Comm | 0.041751 | 0.041751 | 0.041751 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Other | | 0.05262 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 4 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45 -10.009238 -10.009238 272.59303 264.23467 52.901091 500.64332 -10.009238 0 49 -10.014835 -10.014835 59.84479 6.1049089 59.310125 114.11934 -10.014835 0 Loop time of 1.83151 on 1 procs for 4 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 = -10.009238249 -10.0148346406 -10.0148346406 Force two-norm initial, final = 1.49437 0.370055 Force max component initial, final = 1.30708 0.298336 Final line search alpha, max atom move = 7.39308e-08 2.20563e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7183 | 1.7183 | 1.7183 | 0.0 | 93.82 Neigh | 0.066906 | 0.066906 | 0.066906 | 0.0 | 3.65 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.00 Other | | 0.02286 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49 -10.002842 -10.002842 82.195232 0.10511676 59.23586 187.24472 -10.002842 0 50 -10.002842 -10.002842 82.195232 0.10511676 59.23586 187.24472 -10.002842 0 Loop time of 1.5331 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 = -10.0028416276 -10.0028416276 -10.0028416276 Force two-norm initial, final = 0.548956 0.548956 Force max component initial, final = 0.492068 0.492068 Final line search alpha, max atom move = 3.87619e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 97.90 Neigh | 0.00385 | 0.00385 | 0.00385 | 0.0 | 0.25 Comm | 0.0024238 | 0.0024238 | 0.0024238 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 -9.9918317 -9.9918317 102.5108 -6.1981464 59.22448 254.50607 -9.9918317 0 51 -9.9918317 -9.9918317 102.5108 -6.1981464 59.22448 254.50607 -9.9918317 0 Loop time of 1.62401 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 = -9.99183167684 -9.99183167684 -9.99183167684 Force two-norm initial, final = 0.721534 0.721534 Force max component initial, final = 0.668827 0.668827 Final line search alpha, max atom move = 1.42589e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5526 | 1.5526 | 1.5526 | 0.0 | 95.60 Neigh | 0.022188 | 0.022188 | 0.022188 | 0.0 | 1.37 Comm | 0.0025506 | 0.0025506 | 0.0025506 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.04665 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -9.9826855 -9.9826855 119.37982 -12.12301 59.240302 311.02218 -9.9826855 0 58 -10.012963 -10.012963 31.052667 12.36752 47.739786 33.050694 -10.012963 0 Loop time of 1.97914 on 1 procs for 7 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.98268545113 -10.0129630348 -10.0129630348 Force two-norm initial, final = 0.869466 0.19545 Force max component initial, final = 0.817348 0.125543 Final line search alpha, max atom move = 2.24033e-07 2.81257e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9263 | 1.9263 | 1.9263 | 0.0 | 97.33 Neigh | 0.04246 | 0.04246 | 0.04246 | 0.0 | 2.15 Comm | 0.0031197 | 0.0031197 | 0.0031197 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.00 Other | | 0.007167 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9141 ave 9141 max 9141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68290 Ave neighs/atom = 588.707 Neighbor list builds = 3 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 -10.010343 -10.010343 36.228329 10.663072 47.916155 50.105759 -10.010343 0 59 -10.010343 -10.010343 36.228329 10.663072 47.916155 50.105759 -10.010343 0 Loop time of 1.5897 on 1 procs for 1 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0103427097 -10.0103427097 -10.0103427097 Force two-norm initial, final = 0.217142 0.217142 Force max component initial, final = 0.131895 0.131895 Final line search alpha, max atom move = 1.44611e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5779 | 1.5779 | 1.5779 | 0.0 | 99.26 Neigh | 0.0038528 | 0.0038528 | 0.0038528 | 0.0 | 0.24 Comm | 0.0024192 | 0.0024192 | 0.0024192 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.005504 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 -10.0089 -10.0089 39.098146 9.6364996 48.031071 59.626867 -10.0089 0 60 -10.0089 -10.0089 39.098146 9.6364996 48.031071 59.626867 -10.0089 0 Loop time of 1.50635 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 = -10.0089003511 -10.0089003511 -10.0089003511 Force two-norm initial, final = 0.232311 0.232311 Force max component initial, final = 0.156957 0.156957 Final line search alpha, max atom move = 1.2152e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4743 | 1.4743 | 1.4743 | 0.0 | 97.87 Neigh | 0.0037313 | 0.0037313 | 0.0037313 | 0.0 | 0.25 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.005444 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 -10.00874 -10.00874 39.46504 9.4427728 48.00507 60.947277 -10.00874 0 61 -10.00874 -10.00874 39.46504 9.4427728 48.00507 60.947277 -10.00874 0 Loop time of 1.60196 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 = -10.0087404488 -10.0087404488 -10.0087404488 Force two-norm initial, final = 0.234486 0.234486 Force max component initial, final = 0.160433 0.160433 Final line search alpha, max atom move = 1.18887e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4922 | 1.4922 | 1.4922 | 0.0 | 93.15 Neigh | 0.024207 | 0.024207 | 0.024207 | 0.0 | 1.51 Comm | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.08302 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 -10.009838 -10.009838 37.331727 10.091851 47.992073 53.911258 -10.009838 0 62 -10.009838 -10.009838 37.331727 10.091851 47.992073 53.911258 -10.009838 0 Loop time of 1.50538 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 = -10.0098377678 -10.0098377678 -10.0098377678 Force two-norm initial, final = 0.222962 0.222962 Force max component initial, final = 0.141912 0.141912 Final line search alpha, max atom move = 1.34404e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 95.16 Neigh | 0.044657 | 0.044657 | 0.044657 | 0.0 | 2.97 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.005422 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 -10.011996 -10.011996 32.934186 11.621999 48.003045 39.177514 -10.011996 0 63 -10.011996 -10.011996 32.934186 11.621999 48.003045 39.177514 -10.011996 0 Loop time of 1.43254 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 = -10.0119956671 -10.0119956671 -10.0119956671 Force two-norm initial, final = 0.202646 0.202646 Force max component initial, final = 0.12636 0.12636 Final line search alpha, max atom move = 3.01892e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4214 | 1.4214 | 1.4214 | 0.0 | 99.22 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.26 Comm | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.005084 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 -10.015249 -10.015249 26.426512 13.646721 47.929485 17.703329 -10.015249 0 64 -10.015249 -10.015249 26.426512 13.646721 47.929485 17.703329 -10.015249 0 Loop time of 1.57326 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 = -10.0152485331 -10.0152485331 -10.0152485331 Force two-norm initial, final = 0.184476 0.184476 Force max component initial, final = 0.126166 0.126166 Final line search alpha, max atom move = 3.02355e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5455 | 1.5455 | 1.5455 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022443 | 0.022443 | 0.022443 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.005204 | | | 0.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 -10.019173 -10.019173 18.385328 15.972612 47.974582 -8.7912105 -10.019173 0 65 -10.019173 -10.019173 18.385328 15.972612 47.974582 -8.7912105 -10.019173 0 Loop time of 1.41203 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 = -10.0191727321 -10.0191727321 -10.0191727321 Force two-norm initial, final = 0.186182 0.186182 Force max component initial, final = 0.126285 0.126285 Final line search alpha, max atom move = 3.02071e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.0256 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 -10.023819 -10.023819 9.0755737 18.155615 47.89401 -38.822904 -10.023819 0 66 -10.023819 -10.023819 9.0755737 18.155615 47.89401 -38.822904 -10.023819 0 Loop time of 1.50477 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 = -10.0238193806 -10.0238193806 -10.0238193806 Force two-norm initial, final = 0.217946 0.217946 Force max component initial, final = 0.126073 0.126073 Final line search alpha, max atom move = 1.5129e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3952 | 1.3952 | 1.3952 | 0.0 | 92.72 Neigh | 0.040392 | 0.040392 | 0.040392 | 0.0 | 2.68 Comm | 0.043222 | 0.043222 | 0.043222 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 -10.028519 -10.028519 -0.66969407 20.207033 47.896243 -70.112357 -10.028519 0 67 -10.028519 -10.028519 -0.66969407 20.207033 47.896243 -70.112357 -10.028519 0 Loop time of 1.50577 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 = -10.0285190562 -10.0285190562 -10.0285190562 Force two-norm initial, final = 0.273514 0.273514 Force max component initial, final = 0.184559 0.184559 Final line search alpha, max atom move = 1.03346e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3961 | 1.3961 | 1.3961 | 0.0 | 92.72 Neigh | 0.040671 | 0.040671 | 0.040671 | 0.0 | 2.70 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -10.033408 -10.033408 -10.635627 21.590965 47.873158 -101.371 -10.033408 0 68 -10.033408 -10.033408 -10.635627 21.590965 47.873158 -101.371 -10.033408 0 Loop time of 1.52773 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 = -10.0334077385 -10.0334077385 -10.0334077385 Force two-norm initial, final = 0.340617 0.340617 Force max component initial, final = 0.266842 0.266842 Final line search alpha, max atom move = 7.14786e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 91.47 Neigh | 0.044754 | 0.044754 | 0.044754 | 0.0 | 2.93 Comm | 0.039093 | 0.039093 | 0.039093 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04643 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -10.038064 -10.038064 -20.213168 22.427509 47.881525 -130.94854 -10.038064 0 69 -10.038064 -10.038064 -20.213168 22.427509 47.881525 -130.94854 -10.038064 0 Loop time of 1.52788 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 = -10.0380640823 -10.0380640823 -10.0380640823 Force two-norm initial, final = 0.409737 0.409737 Force max component initial, final = 0.3447 0.3447 Final line search alpha, max atom move = 5.53337e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 93.07 Neigh | 0.040661 | 0.040661 | 0.040661 | 0.0 | 2.66 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.04234 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -10.042305 -10.042305 -29.020423 22.49565 47.999642 -157.55656 -10.042305 0 70 -10.042305 -10.042305 -29.020423 22.49565 47.999642 -157.55656 -10.042305 0 Loop time of 1.50832 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 = -10.0423053168 -10.0423053168 -10.0423053168 Force two-norm initial, final = 0.474563 0.474563 Force max component initial, final = 0.414741 0.414741 Final line search alpha, max atom move = 4.5989e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 97.87 Neigh | 0.0037422 | 0.0037422 | 0.0037422 | 0.0 | 0.25 Comm | 0.00243 | 0.00243 | 0.00243 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -10.045964 -10.045964 -36.742759 22.032515 48.260247 -180.52104 -10.045964 0 71 -10.045964 -10.045964 -36.742759 22.032515 48.260247 -180.52104 -10.045964 0 Loop time of 1.52762 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 = -10.0459635591 -10.0459635591 -10.0459635591 Force two-norm initial, final = 0.531837 0.531837 Force max component initial, final = 0.475191 0.475191 Final line search alpha, max atom move = 4.01386e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 92.83 Neigh | 0.02423 | 0.02423 | 0.02423 | 0.0 | 1.59 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 -10.049004 -10.049004 -43.226299 21.227475 48.626826 -199.5332 -10.049004 0 73 -10.049285 -10.049285 37.507768 36.139428 37.255666 39.128211 -10.049285 0 Loop time of 1.57261 on 1 procs for 2 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0490038376 -10.0492850564 -10.0492850564 Force two-norm initial, final = 0.579911 0.270428 Force max component initial, final = 0.525237 0.103149 Final line search alpha, max atom move = 1.54765e-07 1.59638e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5035 | 1.5035 | 1.5035 | 0.0 | 95.61 Neigh | 0.040471 | 0.040471 | 0.040471 | 0.0 | 2.57 Comm | 0.0024633 | 0.0024633 | 0.0024633 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73 -10.051761 -10.051761 32.0709 34.982645 37.895735 23.334322 -10.051761 0 74 -10.051761 -10.051761 32.0709 34.982645 37.895735 23.334322 -10.051761 0 Loop time of 1.57829 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 = -10.0517606926 -10.0517606926 -10.0517606926 Force two-norm initial, final = 0.262925 0.262925 Force max component initial, final = 0.099483 0.099483 Final line search alpha, max atom move = 9.58631e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5132 | 1.5132 | 1.5132 | 0.0 | 95.88 Neigh | 0.040383 | 0.040383 | 0.040383 | 0.0 | 2.56 Comm | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Other | | 0.02205 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74 -10.053615 -10.053615 28.014882 33.497191 38.730123 11.817333 -10.053615 0 75 -10.053615 -10.053615 28.014882 33.497191 38.730123 11.817333 -10.053615 0 Loop time of 1.57452 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 = -10.0536152285 -10.0536152285 -10.0536152285 Force two-norm initial, final = 0.261579 0.261579 Force max component initial, final = 0.101673 0.101673 Final line search alpha, max atom move = 9.37978e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5255 | 1.5255 | 1.5255 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022912 | 0.0022912 | 0.0022912 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0205 | 0.0205 | 0.0205 | 0.0 | 1.30 Other | | 0.0262 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75 -10.054759 -10.054759 25.372817 31.969651 39.78098 4.3678207 -10.054759 0 76 -10.054759 -10.054759 25.372817 31.969651 39.78098 4.3678207 -10.054759 0 Loop time of 1.55187 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 = -10.0547586133 -10.0547586133 -10.0547586133 Force two-norm initial, final = 0.262775 0.262775 Force max component initial, final = 0.104432 0.104432 Final line search alpha, max atom move = 9.13201e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5235 | 1.5235 | 1.5235 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76 -10.05542 -10.05542 23.89332 30.390725 41.019234 0.27000148 -10.05542 0 77 -10.05542 -10.05542 23.89332 30.390725 41.019234 0.27000148 -10.05542 0 Loop time of 1.46172 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 = -10.0554200518 -10.0554200518 -10.0554200518 Force two-norm initial, final = 0.264201 0.264201 Force max component initial, final = 0.107683 0.107683 Final line search alpha, max atom move = 1.77127e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3971 | 1.3971 | 1.3971 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042863 | 0.042863 | 0.042863 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.02173 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77 -10.055399 -10.055399 23.619853 29.166263 42.47476 -0.78146258 -10.055399 0 78 -10.055399 -10.055399 23.619853 29.166263 42.47476 -0.78146258 -10.055399 0 Loop time of 1.46241 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 = -10.0553990296 -10.0553990296 -10.0553990296 Force two-norm initial, final = 0.265326 0.265326 Force max component initial, final = 0.111504 0.111504 Final line search alpha, max atom move = 1.71057e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005411 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78 -10.055336 -10.055336 23.760437 29.188198 42.492315 -0.39920158 -10.055336 0 79 -10.055336 -10.055336 23.760437 29.188198 42.492315 -0.39920158 -10.055336 0 Loop time of 1.65129 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 = -10.0553363703 -10.0553363703 -10.0553363703 Force two-norm initial, final = 0.265202 0.265202 Force max component initial, final = 0.11155 0.11155 Final line search alpha, max atom move = 1.70986e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6231 | 1.6231 | 1.6231 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022006 | 0.0022006 | 0.0022006 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79 -10.055323 -10.055323 24.057175 27.628348 43.860875 0.68230106 -10.055323 0 80 -10.055323 -10.055323 24.057175 27.628348 43.860875 0.68230106 -10.055323 0 Loop time of 1.5853 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 = -10.0553234451 -10.0553234451 -10.0553234451 Force two-norm initial, final = 0.265118 0.265118 Force max component initial, final = 0.115143 0.115143 Final line search alpha, max atom move = 1.65651e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5165 | 1.5165 | 1.5165 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042893 | 0.042893 | 0.042893 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9282 ave 9282 max 9282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80 -10.054947 -10.054947 25.034387 26.317349 45.415424 3.3703894 -10.054947 0 81 -10.054947 -10.054947 25.034387 26.317349 45.415424 3.3703894 -10.054947 0 Loop time of 1.62628 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 = -10.0549473742 -10.0549473742 -10.0549473742 Force two-norm initial, final = 0.265016 0.265016 Force max component initial, final = 0.119223 0.119223 Final line search alpha, max atom move = 1.59981e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5616 | 1.5616 | 1.5616 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022526 | 0.022526 | 0.022526 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.04212 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81 -10.05443 -10.05443 26.368353 25.116072 46.909049 7.0799384 -10.05443 0 82 -10.05443 -10.05443 26.368353 25.116072 46.909049 7.0799384 -10.05443 0 Loop time of 1.64486 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 = -10.0544297 -10.0544297 -10.0544297 Force two-norm initial, final = 0.265008 0.265008 Force max component initial, final = 0.123145 0.123145 Final line search alpha, max atom move = 1.54887e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.537 | 1.537 | 1.537 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021777 | 0.0021777 | 0.0021777 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.1057 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82 -10.053812 -10.053812 27.87444 24.135051 48.317769 11.170499 -10.053812 0 83 -10.053812 -10.053812 27.87444 24.135051 48.317769 11.170499 -10.053812 0 Loop time of 1.48386 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 = -10.0538123077 -10.0538123077 -10.0538123077 Force two-norm initial, final = 0.26546 0.26546 Force max component initial, final = 0.126843 0.126843 Final line search alpha, max atom move = 1.50371e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4149 | 1.4149 | 1.4149 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043022 | 0.043022 | 0.043022 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83 -10.053187 -10.053187 29.341311 23.303496 49.613998 15.106437 -10.053187 0 84 -10.053187 -10.053187 29.341311 23.303496 49.613998 15.106437 -10.053187 0 Loop time of 1.67898 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 = -10.0531865037 -10.0531865037 -10.0531865037 Force two-norm initial, final = 0.266398 0.266398 Force max component initial, final = 0.130245 0.130245 Final line search alpha, max atom move = 1.46443e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5939 | 1.5939 | 1.5939 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022469 | 0.022469 | 0.022469 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.06252 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84 -10.052672 -10.052672 30.555658 22.658004 50.611733 18.397236 -10.052672 0 85 -10.052672 -10.052672 30.555658 22.658004 50.611733 18.397236 -10.052672 0 Loop time of 1.46318 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 = -10.0526715345 -10.0526715345 -10.0526715345 Force two-norm initial, final = 0.267481 0.267481 Force max component initial, final = 0.132865 0.132865 Final line search alpha, max atom move = 1.43556e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4556 | 1.4556 | 1.4556 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021222 | 0.0021222 | 0.0021222 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.005445 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85 -10.052367 -10.052367 31.34606 22.257995 51.263259 20.516927 -10.052367 0 86 -10.052367 -10.052367 31.34606 22.257995 51.263259 20.516927 -10.052367 0 Loop time of 1.74182 on 1 procs for 1 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0523669071 -10.0523669071 -10.0523669071 Force two-norm initial, final = 0.268323 0.268323 Force max component initial, final = 0.134575 0.134575 Final line search alpha, max atom move = 1.41731e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7137 | 1.7137 | 1.7137 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86 -10.052173 -10.052173 31.72557 22.168465 51.566937 21.441307 -10.052173 0 87 -10.052173 -10.052173 31.72557 22.168465 51.566937 21.441307 -10.052173 0 Loop time of 1.32061 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 = -10.0521732423 -10.0521732423 -10.0521732423 Force two-norm initial, final = 0.268824 0.268824 Force max component initial, final = 0.135372 0.135372 Final line search alpha, max atom move = 1.40897e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2435 | 1.2435 | 1.2435 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.0585 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87 -10.05221 -10.05221 31.577991 22.301681 51.452844 20.979447 -10.05221 0 88 -10.05221 -10.05221 31.577991 22.301681 51.452844 20.979447 -10.05221 0 Loop time of 1.46279 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 = -10.0522095356 -10.0522095356 -10.0522095356 Force two-norm initial, final = 0.268673 0.268673 Force max component initial, final = 0.135073 0.135073 Final line search alpha, max atom move = 1.41209e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.005425 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88 -10.052508 -10.052508 30.892371 22.620167 50.943283 19.113662 -10.052508 0 89 -10.052508 -10.052508 30.892371 22.620167 50.943283 19.113662 -10.052508 0 Loop time of 1.48104 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 = -10.0525075773 -10.0525075773 -10.0525075773 Force two-norm initial, final = 0.267919 0.267919 Force max component initial, final = 0.133735 0.133735 Final line search alpha, max atom move = 1.42621e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4326 | 1.4326 | 1.4326 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89 -10.053093 -10.053093 29.700031 23.090219 49.977856 16.032019 -10.053093 0 90 -10.053093 -10.053093 29.700031 23.090219 49.977856 16.032019 -10.053093 0 Loop time of 1.48168 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 = -10.0530934439 -10.0530934439 -10.0530934439 Force two-norm initial, final = 0.266684 0.266684 Force max component initial, final = 0.131201 0.131201 Final line search alpha, max atom move = 1.45376e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4334 | 1.4334 | 1.4334 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.04611 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -10.053862 -10.053862 28.167002 23.693367 48.700272 12.107368 -10.053862 0 91 -10.053862 -10.053862 28.167002 23.693367 48.700272 12.107368 -10.053862 0 Loop time of 1.50751 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 = -10.053861696 -10.053861696 -10.053861696 Force two-norm initial, final = 0.26545 0.26545 Force max component initial, final = 0.127847 0.127847 Final line search alpha, max atom move = 1.4919e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.04646 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 -10.054551 -10.054551 26.606955 24.573518 47.273278 7.9740685 -10.054551 0 92 -10.054551 -10.054551 26.606955 24.573518 47.273278 7.9740685 -10.054551 0 Loop time of 1.49617 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 = -10.0545511173 -10.0545511173 -10.0545511173 Force two-norm initial, final = 0.264768 0.264768 Force max component initial, final = 0.124101 0.124101 Final line search alpha, max atom move = 1.53694e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.02166 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92 -10.05528 -10.05528 25.066236 25.62674 45.664519 3.9074511 -10.05528 0 93 -10.05528 -10.05528 25.066236 25.62674 45.664519 3.9074511 -10.05528 0 Loop time of 1.52981 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 = -10.0552800733 -10.0552800733 -10.0552800733 Force two-norm initial, final = 0.26446 0.26446 Force max component initial, final = 0.119877 0.119877 Final line search alpha, max atom move = 1.59108e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4854 | 1.4854 | 1.4854 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.0422 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93 -10.055761 -10.055761 23.91396 26.869478 44.079318 0.79308494 -10.055761 0 94 -10.055761 -10.055761 23.91396 26.869478 44.079318 0.79308494 -10.055761 0 Loop time of 1.48369 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 = -10.0557611545 -10.0557611545 -10.0557611545 Force two-norm initial, final = 0.26455 0.26455 Force max component initial, final = 0.115716 0.115716 Final line search alpha, max atom move = 1.6483e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.005419 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9221 ave 9221 max 9221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94 -10.055969 -10.055969 23.324261 28.336994 42.548294 -0.91250571 -10.055969 0 95 -10.055969 -10.055969 23.324261 28.336994 42.548294 -0.91250571 -10.055969 0 Loop time of 1.51356 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 = -10.0559694981 -10.0559694981 -10.0559694981 Force two-norm initial, final = 0.264592 0.264592 Force max component initial, final = 0.111697 0.111697 Final line search alpha, max atom move = 1.70761e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4854 | 1.4854 | 1.4854 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022535 | 0.022535 | 0.022535 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.005558 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95 -10.055978 -10.055978 23.393239 29.771007 41.071238 -0.66252874 -10.055978 0 96 -10.055978 -10.055978 23.393239 29.771007 41.071238 -0.66252874 -10.055978 0 Loop time of 1.52366 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 = -10.0559777695 -10.0559777695 -10.0559777695 Force two-norm initial, final = 0.263937 0.263937 Force max component initial, final = 0.107819 0.107819 Final line search alpha, max atom move = 1.76902e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Other | | 0.0464 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 -10.055488 -10.055488 24.486621 31.334696 39.765037 2.3601305 -10.055488 0 97 -10.055488 -10.055488 24.486621 31.334696 39.765037 2.3601305 -10.055488 0 Loop time of 1.5762 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 = -10.0554883435 -10.0554883435 -10.0554883435 Force two-norm initial, final = 0.262649 0.262649 Force max component initial, final = 0.10439 0.10439 Final line search alpha, max atom move = 9.13567e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022061 | 0.0022061 | 0.0022061 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.02211 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97 -10.054468 -10.054468 26.747666 32.929108 38.665989 8.6479018 -10.054468 0 98 -10.054468 -10.054468 26.747666 32.929108 38.665989 8.6479018 -10.054468 0 Loop time of 1.55544 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 = -10.0544679254 -10.0544679254 -10.0544679254 Force two-norm initial, final = 0.261248 0.261248 Force max component initial, final = 0.101505 0.101505 Final line search alpha, max atom move = 9.39534e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5108 | 1.5108 | 1.5108 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021846 | 0.0021846 | 0.0021846 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.04237 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98 -10.052876 -10.052876 30.29519 34.402324 37.770221 18.713026 -10.052876 0 99 -10.052876 -10.052876 30.29519 34.402324 37.770221 18.713026 -10.052876 0 Loop time of 1.64516 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 = -10.0528761614 -10.0528761614 -10.0528761614 Force two-norm initial, final = 0.261309 0.261309 Force max component initial, final = 0.0991535 0.0991535 Final line search alpha, max atom move = 9.61816e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6166 | 1.6166 | 1.6166 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.005776 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 -10.050538 -10.050538 35.312263 35.781004 37.08823 33.067555 -10.050538 0 100 -10.050538 -10.050538 35.312263 35.781004 37.08823 33.067555 -10.050538 0 Loop time of 1.6044 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 = -10.0505377096 -10.0505377096 -10.0505377096 Force two-norm initial, final = 0.266231 0.266231 Force max component initial, final = 0.0973631 0.0973631 Final line search alpha, max atom move = 9.79502e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5147 | 1.5147 | 1.5147 | 0.0 | 94.41 Neigh | 0.024173 | 0.024173 | 0.024173 | 0.0 | 1.51 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.04249 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -10.047468 -10.047468 41.78912 36.834117 36.644132 51.889112 -10.047468 0 101 -10.047468 -10.047468 41.78912 36.834117 36.644132 51.889112 -10.047468 0 Loop time of 1.52645 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 = -10.0474684449 -10.0474684449 -10.0474684449 Force two-norm initial, final = 0.280464 0.280464 Force max component initial, final = 0.136218 0.136218 Final line search alpha, max atom move = 1.40022e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3963 | 1.3963 | 1.3963 | 0.0 | 91.47 Neigh | 0.040545 | 0.040545 | 0.040545 | 0.0 | 2.66 Comm | 0.02287 | 0.02287 | 0.02287 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.06666 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 -10.043719 -10.043719 49.634503 37.508869 36.34358 75.05106 -10.043719 0 102 -10.043719 -10.043719 49.634503 37.508869 36.34358 75.05106 -10.043719 0 Loop time of 1.57474 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0437190025 -10.0437190025 -10.0437190025 Force two-norm initial, final = 0.308267 0.308267 Force max component initial, final = 0.197022 0.197022 Final line search alpha, max atom move = 9.68088e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5264 | 1.5264 | 1.5264 | 0.0 | 96.93 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.24 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102 -10.039373 -10.039373 58.670911 37.500407 36.178606 102.33372 -10.039373 0 103 -10.039373 -10.039373 58.670911 37.500407 36.178606 102.33372 -10.039373 0 Loop time of 1.50937 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 = -10.0393730609 -10.0393730609 -10.0393730609 Force two-norm initial, final = 0.351967 0.351967 Force max component initial, final = 0.268644 0.268644 Final line search alpha, max atom move = 7.09991e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3794 | 1.3794 | 1.3794 | 0.0 | 91.39 Neigh | 0.044629 | 0.044629 | 0.044629 | 0.0 | 2.96 Comm | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.08289 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103 -10.034589 -10.034589 68.599744 36.77888 36.067093 132.95326 -10.034589 0 104 -10.034589 -10.034589 68.599744 36.77888 36.067093 132.95326 -10.034589 0 Loop time of 1.62433 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0345893656 -10.0345893656 -10.0345893656 Force two-norm initial, final = 0.410683 0.410683 Force max component initial, final = 0.349026 0.349026 Final line search alpha, max atom move = 5.46478e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5348 | 1.5348 | 1.5348 | 0.0 | 94.49 Neigh | 0.0037596 | 0.0037596 | 0.0037596 | 0.0 | 0.23 Comm | 0.023047 | 0.023047 | 0.023047 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Other | | 0.06264 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 -10.029503 -10.029503 79.078405 35.388855 36.042522 165.80384 -10.029503 0 105 -10.029503 -10.029503 79.078405 35.388855 36.042522 165.80384 -10.029503 0 Loop time of 1.51025 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 = -10.0295031024 -10.0295031024 -10.0295031024 Force two-norm initial, final = 0.481058 0.481058 Force max component initial, final = 0.435264 0.435264 Final line search alpha, max atom move = 4.38205e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 93.81 Neigh | 0.044609 | 0.044609 | 0.044609 | 0.0 | 2.95 Comm | 0.0024118 | 0.0024118 | 0.0024118 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.0464 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105 -10.024142 -10.024142 89.792245 33.502813 36.105777 199.76814 -10.024142 0 106 -10.024142 -10.024142 89.792245 33.502813 36.105777 199.76814 -10.024142 0 Loop time of 1.51023 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 = -10.0241423158 -10.0241423158 -10.0241423158 Force two-norm initial, final = 0.559005 0.559005 Force max component initial, final = 0.524427 0.524427 Final line search alpha, max atom move = 3.63702e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 97.87 Neigh | 0.0037341 | 0.0037341 | 0.0037341 | 0.0 | 0.25 Comm | 0.0023997 | 0.0023997 | 0.0023997 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106 -10.019093 -10.019093 99.963736 31.157623 36.176513 232.55707 -10.019093 0 107 -10.019093 -10.019093 99.963736 31.157623 36.176513 232.55707 -10.019093 0 Loop time of 1.6894 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 = -10.019092502 -10.019092502 -10.019092502 Force two-norm initial, final = 0.637388 0.637388 Force max component initial, final = 0.610503 0.610503 Final line search alpha, max atom move = 1.56211e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 95.92 Neigh | 0.020056 | 0.020056 | 0.020056 | 0.0 | 1.19 Comm | 0.0024846 | 0.0024846 | 0.0024846 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107 -10.014412 -10.014412 109.20101 28.717623 36.324623 262.56078 -10.014412 0 108 -10.014412 -10.014412 109.20101 28.717623 36.324623 262.56078 -10.014412 0 Loop time of 1.60338 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 = -10.0144121186 -10.0144121186 -10.0144121186 Force two-norm initial, final = 0.711058 0.711058 Force max component initial, final = 0.689268 0.689268 Final line search alpha, max atom move = 1.3836e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 94.15 Neigh | 0.04447 | 0.04447 | 0.04447 | 0.0 | 2.77 Comm | 0.0025573 | 0.0025573 | 0.0025573 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.00 Other | | 0.04662 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108 -10.01061 -10.01061 116.78141 26.402019 36.398336 287.54387 -10.01061 0 109 -10.01061 -10.01061 116.78141 26.402019 36.398336 287.54387 -10.01061 0 Loop time of 1.62788 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 = -10.0106096691 -10.0106096691 -10.0106096691 Force two-norm initial, final = 0.773374 0.773374 Force max component initial, final = 0.754853 0.754853 Final line search alpha, max atom move = 1.26339e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5792 | 1.5792 | 1.5792 | 0.0 | 97.01 Neigh | 0.0037379 | 0.0037379 | 0.0037379 | 0.0 | 0.23 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.02197 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109 -10.007828 -10.007828 122.30363 24.553587 36.501006 305.8563 -10.007828 0 110 -10.007828 -10.007828 122.30363 24.553587 36.501006 305.8563 -10.007828 0 Loop time of 1.60472 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 = -10.0078275197 -10.0078275197 -10.0078275197 Force two-norm initial, final = 0.819526 0.819526 Force max component initial, final = 0.802927 0.802927 Final line search alpha, max atom move = 1.18775e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5599 | 1.5599 | 1.5599 | 0.0 | 97.21 Neigh | 0.003787 | 0.003787 | 0.003787 | 0.0 | 0.24 Comm | 0.018821 | 0.018821 | 0.018821 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Other | | 0.02214 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110 -10.006327 -10.006327 125.34721 23.358996 36.581309 316.10134 -10.006327 0 111 -10.006327 -10.006327 125.34721 23.358996 36.581309 316.10134 -10.006327 0 Loop time of 1.59909 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 = -10.0063269413 -10.0063269413 -10.0063269413 Force two-norm initial, final = 0.845478 0.845478 Force max component initial, final = 0.829822 0.829822 Final line search alpha, max atom move = 1.14925e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 92.87 Neigh | 0.024111 | 0.024111 | 0.024111 | 0.0 | 1.51 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.06689 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111 -10.006065 -10.006065 125.81838 23.240428 36.624231 317.59047 -10.006065 0 112 -10.006065 -10.006065 125.81838 23.240428 36.624231 317.59047 -10.006065 0 Loop time of 1.6985 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 = -10.0060646266 -10.0060646266 -10.0060646266 Force two-norm initial, final = 0.849279 0.849279 Force max component initial, final = 0.833731 0.833731 Final line search alpha, max atom move = 1.14386e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6003 | 1.6003 | 1.6003 | 0.0 | 94.22 Neigh | 0.048675 | 0.048675 | 0.048675 | 0.0 | 2.87 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Other | | 0.02635 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112 -10.007254 -10.007254 123.53592 23.915136 36.596786 310.09584 -10.007254 0 113 -10.007254 -10.007254 123.53592 23.915136 36.596786 310.09584 -10.007254 0 Loop time of 1.60077 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 = -10.0072544293 -10.0072544293 -10.0072544293 Force two-norm initial, final = 0.830241 0.830241 Force max component initial, final = 0.814056 0.814056 Final line search alpha, max atom move = 1.17151e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4993 | 1.4993 | 1.4993 | 0.0 | 93.66 Neigh | 0.0037148 | 0.0037148 | 0.0037148 | 0.0 | 0.23 Comm | 0.0024824 | 0.0024824 | 0.0024824 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.09524 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113 -10.009615 -10.009615 118.80654 25.547058 36.567692 294.30486 -10.009615 0 114 -10.009615 -10.009615 118.80654 25.547058 36.567692 294.30486 -10.009615 0 Loop time of 1.6751 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0096147783 -10.0096147783 -10.0096147783 Force two-norm initial, final = 0.79037 0.79037 Force max component initial, final = 0.772602 0.772602 Final line search alpha, max atom move = 1.23437e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6223 | 1.6223 | 1.6223 | 0.0 | 96.85 Neigh | 0.003624 | 0.003624 | 0.003624 | 0.0 | 0.22 Comm | 0.043334 | 0.043334 | 0.043334 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Other | | 0.00578 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114 -10.013009 -10.013009 111.92698 27.790755 36.581788 271.40841 -10.013009 0 115 -10.013009 -10.013009 111.92698 27.790755 36.581788 271.40841 -10.013009 0 Loop time of 1.60815 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 = -10.013008912 -10.013008912 -10.013008912 Force two-norm initial, final = 0.73308 0.73308 Force max component initial, final = 0.712495 0.712495 Final line search alpha, max atom move = 1.3385e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4982 | 1.4982 | 1.4982 | 0.0 | 93.16 Neigh | 0.0036349 | 0.0036349 | 0.0036349 | 0.0 | 0.23 Comm | 0.039242 | 0.039242 | 0.039242 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.06705 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115 -10.017351 -10.017351 103.23473 30.274339 36.487731 242.94213 -10.017351 0 116 -10.017351 -10.017351 103.23473 30.274339 36.487731 242.94213 -10.017351 0 Loop time of 1.60364 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 = -10.0173514799 -10.0173514799 -10.0173514799 Force two-norm initial, final = 0.662798 0.662798 Force max component initial, final = 0.637766 0.637766 Final line search alpha, max atom move = 1.49534e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5505 | 1.5505 | 1.5505 | 0.0 | 96.69 Neigh | 0.024159 | 0.024159 | 0.024159 | 0.0 | 1.51 Comm | 0.0025747 | 0.0025747 | 0.0025747 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.00 Other | | 0.02631 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116 -10.022299 -10.022299 93.316078 32.672277 36.436853 210.8391 -10.022299 0 117 -10.022299 -10.022299 93.316078 32.672277 36.436853 210.8391 -10.022299 0 Loop time of 1.5974 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 = -10.0222991399 -10.0222991399 -10.0222991399 Force two-norm initial, final = 0.58529 0.58529 Force max component initial, final = 0.55349 0.55349 Final line search alpha, max atom move = 3.44604e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4881 | 1.4881 | 1.4881 | 0.0 | 93.16 Neigh | 0.040343 | 0.040343 | 0.040343 | 0.0 | 2.53 Comm | 0.0023341 | 0.0023341 | 0.0023341 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.0666 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68370 ave 68370 max 68370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68370 Ave neighs/atom = 589.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117 -10.027455 -10.027455 82.819724 34.813491 36.412764 177.23292 -10.027455 0 118 -10.027455 -10.027455 82.819724 34.813491 36.412764 177.23292 -10.027455 0 Loop time of 1.53062 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 = -10.0274553703 -10.0274553703 -10.0274553703 Force two-norm initial, final = 0.507031 0.507031 Force max component initial, final = 0.465268 0.465268 Final line search alpha, max atom move = 4.09947e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4617 | 1.4617 | 1.4617 | 0.0 | 95.50 Neigh | 0.04049 | 0.04049 | 0.04049 | 0.0 | 2.65 Comm | 0.002383 | 0.002383 | 0.002383 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118 -10.032622 -10.032622 72.23574 36.445284 36.39016 143.87178 -10.032622 0 119 -10.032622 -10.032622 72.23574 36.445284 36.39016 143.87178 -10.032622 0 Loop time of 1.57881 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 = -10.0326224917 -10.0326224917 -10.0326224917 Force two-norm initial, final = 0.433671 0.433671 Force max component initial, final = 0.377689 0.377689 Final line search alpha, max atom move = 5.05005e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5139 | 1.5139 | 1.5139 | 0.0 | 95.89 Neigh | 0.040502 | 0.040502 | 0.040502 | 0.0 | 2.57 Comm | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02186 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119 -10.037577 -10.037577 62.042182 37.349773 36.433985 112.34279 -10.037577 0 120 -10.037577 -10.037577 62.042182 37.349773 36.433985 112.34279 -10.037577 0 Loop time of 1.5972 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 = -10.0375770952 -10.0375770952 -10.0375770952 Force two-norm initial, final = 0.370505 0.370505 Force max component initial, final = 0.29492 0.29492 Final line search alpha, max atom move = 6.46735e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.524 | 1.524 | 1.524 | 0.0 | 95.41 Neigh | 0.02422 | 0.02422 | 0.02422 | 0.0 | 1.52 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120 -10.042143 -10.042143 52.631854 37.448899 36.551639 83.895022 -10.042143 0 121 -10.042143 -10.042143 52.631854 37.448899 36.551639 83.895022 -10.042143 0 Loop time of 1.52861 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 = -10.042142824 -10.042142824 -10.042142824 Force two-norm initial, final = 0.321508 0.321508 Force max component initial, final = 0.220239 0.220239 Final line search alpha, max atom move = 8.66035e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 95.24 Neigh | 0.044435 | 0.044435 | 0.044435 | 0.0 | 2.91 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.005468 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121 -10.046084 -10.046084 44.382552 36.970571 36.822267 59.354817 -10.046084 0 122 -10.046084 -10.046084 44.382552 36.970571 36.822267 59.354817 -10.046084 0 Loop time of 1.52339 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 = -10.0460842922 -10.0460842922 -10.0460842922 Force two-norm initial, final = 0.288538 0.288538 Force max component initial, final = 0.155817 0.155817 Final line search alpha, max atom move = 1.2241e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 95.22 Neigh | 0.044571 | 0.044571 | 0.044571 | 0.0 | 2.93 Comm | 0.0023108 | 0.0023108 | 0.0023108 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122 -10.049301 -10.049301 37.505347 36.126801 37.242678 39.146562 -10.049301 0 123 -10.049301 -10.049301 37.505347 36.126801 37.242678 39.146562 -10.049301 0 Loop time of 1.60375 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 = -10.0493011305 -10.0493011305 -10.0493011305 Force two-norm initial, final = 0.270303 0.270303 Force max component initial, final = 0.102767 0.102767 Final line search alpha, max atom move = 9.28e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5917 | 1.5917 | 1.5917 | 0.0 | 99.25 Neigh | 0.0036011 | 0.0036011 | 0.0036011 | 0.0 | 0.22 Comm | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Other | | 0.005754 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123 -10.051765 -10.051765 32.093809 34.984205 37.873978 23.423243 -10.051765 0 124 -10.051765 -10.051765 32.093809 34.984205 37.873978 23.423243 -10.051765 0 Loop time of 1.6084 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 = -10.0517652685 -10.0517652685 -10.0517652685 Force two-norm initial, final = 0.262925 0.262925 Force max component initial, final = 0.0994259 0.0994259 Final line search alpha, max atom move = 9.59181e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5186 | 1.5186 | 1.5186 | 0.0 | 94.42 Neigh | 0.044461 | 0.044461 | 0.044461 | 0.0 | 2.76 Comm | 0.0026 | 0.0026 | 0.0026 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Other | | 0.04265 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124 -10.053569 -10.053569 28.092382 33.537166 38.706778 12.033204 -10.053569 0 125 -10.053569 -10.053569 28.092382 33.537166 38.706778 12.033204 -10.053569 0 Loop time of 1.5768 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 = -10.0535692358 -10.0535692358 -10.0535692358 Force two-norm initial, final = 0.261593 0.261593 Force max component initial, final = 0.101612 0.101612 Final line search alpha, max atom move = 9.38544e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5689 | 1.5689 | 1.5689 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.005685 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125 -10.054741 -10.054741 25.445044 31.99439 39.74667 4.5940713 -10.054741 0 126 -10.054741 -10.054741 25.445044 31.99439 39.74667 4.5940713 -10.054741 0 Loop time of 1.577 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 = -10.0547407183 -10.0547407183 -10.0547407183 Force two-norm initial, final = 0.262696 0.262696 Force max component initial, final = 0.104342 0.104342 Final line search alpha, max atom move = 9.13989e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022597 | 0.022597 | 0.022597 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.04237 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126 -10.055331 -10.055331 24.036143 30.47625 41.003153 0.62902503 -10.055331 0 127 -10.055331 -10.055331 24.036143 30.47625 41.003153 0.62902503 -10.055331 0 Loop time of 1.50716 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 = -10.0553312832 -10.0553312832 -10.0553312832 Force two-norm initial, final = 0.264136 0.264136 Force max component initial, final = 0.107641 0.107641 Final line search alpha, max atom move = 1.77196e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.479 | 1.479 | 1.479 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021708 | 0.0021708 | 0.0021708 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127 -10.055337 -10.055337 23.759918 29.204219 42.476197 -0.40066314 -10.055337 0 128 -10.055337 -10.055337 23.759918 29.204219 42.476197 -0.40066314 -10.055337 0 Loop time of 1.39787 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 = -10.0553366021 -10.0553366021 -10.0553366021 Force two-norm initial, final = 0.265197 0.265197 Force max component initial, final = 0.111508 0.111508 Final line search alpha, max atom move = 1.71051e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3739 | 1.3739 | 1.3739 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Other | | 0.02174 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128 -10.055329 -10.055329 24.042476 29.191113 42.291408 0.64490779 -10.055329 0 129 -10.055329 -10.055329 24.042476 29.191113 42.291408 0.64490779 -10.055329 0 Loop time of 1.33834 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 = -10.0553292204 -10.0553292204 -10.0553292204 Force two-norm initial, final = 0.264529 0.264529 Force max component initial, final = 0.111022 0.111022 Final line search alpha, max atom move = 1.71799e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3141 | 1.3141 | 1.3141 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022359 | 0.0022359 | 0.0022359 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.02191 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129 -10.055133 -10.055133 24.543358 27.750202 43.822021 2.0578533 -10.055133 0 130 -10.055133 -10.055133 24.543358 27.750202 43.822021 2.0578533 -10.055133 0 Loop time of 1.41851 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 = -10.0551326335 -10.0551326335 -10.0551326335 Force two-norm initial, final = 0.264632 0.264632 Force max component initial, final = 0.115041 0.115041 Final line search alpha, max atom move = 1.65798e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3375 | 1.3375 | 1.3375 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.07884 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9282 ave 9282 max 9282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130 -10.054689 -10.054689 25.634163 26.401835 45.404426 5.0962276 -10.054689 0 131 -10.054689 -10.054689 25.634163 26.401835 45.404426 5.0962276 -10.054689 0 Loop time of 1.51109 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 = -10.0546892422 -10.0546892422 -10.0546892422 Force two-norm initial, final = 0.264562 0.264562 Force max component initial, final = 0.119195 0.119195 Final line search alpha, max atom move = 1.6002e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022609 | 0.022609 | 0.022609 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.06268 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131 -10.054106 -10.054106 27.077251 25.201937 46.936609 9.0932055 -10.054106 0 132 -10.054106 -10.054106 27.077251 25.201937 46.936609 9.0932055 -10.054106 0 Loop time of 1.50544 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 = -10.0541056653 -10.0541056653 -10.0541056653 Force two-norm initial, final = 0.264727 0.264727 Force max component initial, final = 0.123217 0.123217 Final line search alpha, max atom move = 1.54796e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022445 | 0.022445 | 0.022445 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132 -10.053367 -10.053367 28.729615 24.226529 48.43802 13.524295 -10.053367 0 133 -10.053367 -10.053367 28.729615 24.226529 48.43802 13.524295 -10.053367 0 Loop time of 1.55582 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 = -10.0533667095 -10.0533667095 -10.0533667095 Force two-norm initial, final = 0.265533 0.265533 Force max component initial, final = 0.127158 0.127158 Final line search alpha, max atom move = 1.49998e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5071 | 1.5071 | 1.5071 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042957 | 0.042957 | 0.042957 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Other | | 0.005697 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 -10.052763 -10.052763 30.226055 23.339989 49.706004 17.632173 -10.052763 0 134 -10.052763 -10.052763 30.226055 23.339989 49.706004 17.632173 -10.052763 0 Loop time of 1.51678 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 = -10.052762937 -10.052762937 -10.052762937 Force two-norm initial, final = 0.266645 0.266645 Force max component initial, final = 0.130487 0.130487 Final line search alpha, max atom move = 1.46172e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021794 | 0.0021794 | 0.0021794 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.06298 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -10.052238 -10.052238 31.484568 22.689522 50.66744 21.096742 -10.052238 0 135 -10.052238 -10.052238 31.484568 22.689522 50.66744 21.096742 -10.052238 0 Loop time of 1.48169 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 = -10.0522384802 -10.0522384802 -10.0522384802 Force two-norm initial, final = 0.267925 0.267925 Force max component initial, final = 0.133011 0.133011 Final line search alpha, max atom move = 1.43398e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 -10.051894 -10.051894 32.331245 22.295948 51.349751 23.348035 -10.051894 0 136 -10.051894 -10.051894 32.331245 22.295948 51.349751 23.348035 -10.051894 0 Loop time of 1.48519 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 = -10.0518936441 -10.0518936441 -10.0518936441 Force two-norm initial, final = 0.268993 0.268993 Force max component initial, final = 0.134802 0.134802 Final line search alpha, max atom move = 1.41492e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.005365 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 -10.05173 -10.05173 32.700792 22.174684 51.611265 24.316428 -10.05173 0 137 -10.05173 -10.05173 32.700792 22.174684 51.611265 24.316428 -10.05173 0 Loop time of 1.44458 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 = -10.0517299885 -10.0517299885 -10.0517299885 Force two-norm initial, final = 0.269493 0.269493 Force max component initial, final = 0.135489 0.135489 Final line search alpha, max atom move = 1.40776e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3593 | 1.3593 | 1.3593 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.06261 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 -10.051778 -10.051778 32.543915 22.270357 51.530109 23.831278 -10.051778 0 138 -10.051778 -10.051778 32.543915 22.270357 51.530109 23.831278 -10.051778 0 Loop time of 1.57712 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 = -10.0517775452 -10.0517775452 -10.0517775452 Force two-norm initial, final = 0.269321 0.269321 Force max component initial, final = 0.135276 0.135276 Final line search alpha, max atom move = 1.40997e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 -10.052158 -10.052158 31.780854 22.560189 50.931129 21.851244 -10.052158 0 139 -10.052158 -10.052158 31.780854 22.560189 50.931129 21.851244 -10.052158 0 Loop time of 1.48549 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 = -10.0521581702 -10.0521581702 -10.0521581702 Force two-norm initial, final = 0.268257 0.268257 Force max component initial, final = 0.133703 0.133703 Final line search alpha, max atom move = 1.42655e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 -10.052688 -10.052688 30.603274 23.096925 50.026815 18.686081 -10.052688 0 140 -10.052688 -10.052688 30.603274 23.096925 50.026815 18.686081 -10.052688 0 Loop time of 1.48344 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 = -10.0526880746 -10.0526880746 -10.0526880746 Force two-norm initial, final = 0.26693 0.26693 Force max component initial, final = 0.131329 0.131329 Final line search alpha, max atom move = 1.45234e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140 -10.053458 -10.053458 29.028672 23.730402 48.788566 14.567048 -10.053458 0 141 -10.053458 -10.053458 29.028672 23.730402 48.788566 14.567048 -10.053458 0 Loop time of 1.48337 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 = -10.0534581897 -10.0534581897 -10.0534581897 Force two-norm initial, final = 0.265487 0.265487 Force max component initial, final = 0.128079 0.128079 Final line search alpha, max atom move = 1.4892e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.04204 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 -10.054217 -10.054217 27.364448 24.60901 47.344032 10.140301 -10.054217 0 142 -10.054217 -10.054217 27.364448 24.60901 47.344032 10.140301 -10.054217 0 Loop time of 1.50901 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 = -10.0542174846 -10.0542174846 -10.0542174846 Force two-norm initial, final = 0.264526 0.264526 Force max component initial, final = 0.124286 0.124286 Final line search alpha, max atom move = 1.53464e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021865 | 0.0021865 | 0.0021865 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 -10.054953 -10.054953 25.758834 25.693245 45.749134 5.8341239 -10.054953 0 143 -10.054953 -10.054953 25.758834 25.693245 45.749134 5.8341239 -10.054953 0 Loop time of 1.50812 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 = -10.0549528299 -10.0549528299 -10.0549528299 Force two-norm initial, final = 0.264091 0.264091 Force max component initial, final = 0.1201 0.1201 Final line search alpha, max atom move = 1.58814e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021262 | 0.0021262 | 0.0021262 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 -10.055484 -10.055484 24.501145 26.957657 44.152252 2.3935255 -10.055484 0 144 -10.055484 -10.055484 24.501145 26.957657 44.152252 2.3935255 -10.055484 0 Loop time of 1.48644 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 = -10.0554838642 -10.0554838642 -10.0554838642 Force two-norm initial, final = 0.264117 0.264117 Force max component initial, final = 0.115907 0.115907 Final line search alpha, max atom move = 1.64558e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.02599 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9221 ave 9221 max 9221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144 -10.055883 -10.055883 23.692671 28.329918 42.519489 0.2286037 -10.055883 0 145 -10.055883 -10.055883 23.692671 28.329918 42.519489 0.2286037 -10.055883 0 Loop time of 1.50245 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 = -10.0558834422 -10.0558834422 -10.0558834422 Force two-norm initial, final = 0.264034 0.264034 Force max component initial, final = 0.111621 0.111621 Final line search alpha, max atom move = 1.70877e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4784 | 1.4784 | 1.4784 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021756 | 0.0021756 | 0.0021756 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.02177 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145 -10.055888 -10.055888 23.687029 29.797043 41.070829 0.19321485 -10.055888 0 146 -10.055888 -10.055888 23.687029 29.797043 41.070829 0.19321485 -10.055888 0 Loop time of 1.48548 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 = -10.0558879029 -10.0558879029 -10.0558879029 Force two-norm initial, final = 0.263581 0.263581 Force max component initial, final = 0.107818 0.107818 Final line search alpha, max atom move = 1.76904e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.441 | 1.441 | 1.441 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02255 | 0.02255 | 0.02255 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016373 | 0.016373 | 0.016373 | 0.0 | 1.10 Other | | 0.005534 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 -10.055455 -10.055455 24.656308 31.320092 39.815759 2.8330736 -10.055455 0 147 -10.055455 -10.055455 24.656308 31.320092 39.815759 2.8330736 -10.055455 0 Loop time of 1.55869 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 = -10.0554551036 -10.0554551036 -10.0554551036 Force two-norm initial, final = 0.262497 0.262497 Force max component initial, final = 0.104523 0.104523 Final line search alpha, max atom move = 9.12403e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022573 | 0.022573 | 0.022573 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.04243 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147 -10.054474 -10.054474 26.803802 32.915895 38.708196 8.7873138 -10.054474 0 148 -10.054474 -10.054474 26.803802 32.915895 38.708196 8.7873138 -10.054474 0 Loop time of 1.57448 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 = -10.0544737944 -10.0544737944 -10.0544737944 Force two-norm initial, final = 0.261232 0.261232 Force max component initial, final = 0.101616 0.101616 Final line search alpha, max atom move = 9.3851e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5257 | 1.5257 | 1.5257 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 -10.052903 -10.052903 30.24919 34.358876 37.855937 18.532759 -10.052903 0 149 -10.052903 -10.052903 30.24919 34.358876 37.855937 18.532759 -10.052903 0 Loop time of 1.584 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 = -10.0529030271 -10.0529030271 -10.0529030271 Force two-norm initial, final = 0.261338 0.261338 Force max component initial, final = 0.0993785 0.0993785 Final line search alpha, max atom move = 9.59638e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5555 | 1.5555 | 1.5555 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022285 | 0.0022285 | 0.0022285 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.02618 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149 -10.050628 -10.050628 35.129806 35.64577 37.207824 32.535823 -10.050628 0 150 -10.050628 -10.050628 35.129806 35.64577 37.207824 32.535823 -10.050628 0 Loop time of 1.60301 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 = -10.0506279091 -10.0506279091 -10.0506279091 Force two-norm initial, final = 0.265979 0.265979 Force max component initial, final = 0.0976771 0.0976771 Final line search alpha, max atom move = 9.76354e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5706 | 1.5706 | 1.5706 | 0.0 | 97.98 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 1.51 Comm | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.005763 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 -10.047626 -10.047626 41.465819 36.73166 36.768844 50.896953 -10.047626 0 151 -10.047626 -10.047626 41.465819 36.73166 36.768844 50.896953 -10.047626 0 Loop time of 1.53214 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 = -10.0476255189 -10.0476255189 -10.0476255189 Force two-norm initial, final = 0.279555 0.279555 Force max component initial, final = 0.133613 0.133613 Final line search alpha, max atom move = 1.42751e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 95.24 Neigh | 0.044538 | 0.044538 | 0.044538 | 0.0 | 2.91 Comm | 0.0024159 | 0.0024159 | 0.0024159 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 -10.044013 -10.044013 49.115718 37.292814 36.458902 73.595437 -10.044013 0 152 -10.044013 -10.044013 49.115718 37.292814 36.458902 73.595437 -10.044013 0 Loop time of 1.50593 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 = -10.0440133055 -10.0440133055 -10.0440133055 Force two-norm initial, final = 0.306151 0.306151 Force max component initial, final = 0.193201 0.193201 Final line search alpha, max atom move = 9.87235e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 97.87 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 0.25 Comm | 0.002394 | 0.002394 | 0.002394 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 -10.039749 -10.039749 57.999323 37.289267 36.325606 100.3831 -10.039749 0 153 -10.039749 -10.039749 57.999323 37.289267 36.325606 100.3831 -10.039749 0 Loop time of 1.51551 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 = -10.0397485905 -10.0397485905 -10.0397485905 Force two-norm initial, final = 0.348447 0.348447 Force max component initial, final = 0.263523 0.263523 Final line search alpha, max atom move = 7.23787e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 94.09 Neigh | 0.044633 | 0.044633 | 0.044633 | 0.0 | 2.95 Comm | 0.002512 | 0.002512 | 0.002512 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.04231 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -10.034938 -10.034938 67.859226 36.681024 36.304983 130.59167 -10.034938 0 154 -10.034938 -10.034938 67.859226 36.681024 36.304983 130.59167 -10.034938 0 Loop time of 1.4864 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 = -10.0349381527 -10.0349381527 -10.0349381527 Force two-norm initial, final = 0.405912 0.405912 Force max component initial, final = 0.342826 0.342826 Final line search alpha, max atom move = 5.5636e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4746 | 1.4746 | 1.4746 | 0.0 | 99.20 Neigh | 0.003849 | 0.003849 | 0.003849 | 0.0 | 0.26 Comm | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.00548 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 -10.029961 -10.029961 78.169036 35.250045 36.300809 162.95625 -10.029961 0 155 -10.029961 -10.029961 78.169036 35.250045 36.300809 162.95625 -10.029961 0 Loop time of 1.50853 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 = -10.0299613282 -10.0299613282 -10.0299613282 Force two-norm initial, final = 0.474722 0.474722 Force max component initial, final = 0.427789 0.427789 Final line search alpha, max atom move = 4.45862e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 95.45 Neigh | 0.0036838 | 0.0036838 | 0.0036838 | 0.0 | 0.24 Comm | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.06252 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155 -10.024687 -10.024687 88.737726 33.39023 36.397784 196.42516 -10.024687 0 156 -10.024687 -10.024687 88.737726 33.39023 36.397784 196.42516 -10.024687 0 Loop time of 1.48875 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 = -10.0246874199 -10.0246874199 -10.0246874199 Force two-norm initial, final = 0.55116 0.55116 Force max component initial, final = 0.515651 0.515651 Final line search alpha, max atom move = 3.69892e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 97.03 Neigh | 0.0037069 | 0.0037069 | 0.0037069 | 0.0 | 0.25 Comm | 0.035038 | 0.035038 | 0.035038 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.005407 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156 -10.0196 -10.0196 98.868208 31.106802 36.598654 228.89917 -10.0196 0 157 -10.0196 -10.0196 98.868208 31.106802 36.598654 228.89917 -10.0196 0 Loop time of 1.58066 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 = -10.0196003226 -10.0196003226 -10.0196003226 Force two-norm initial, final = 0.628585 0.628585 Force max component initial, final = 0.600901 0.600901 Final line search alpha, max atom move = 1.58707e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 94.07 Neigh | 0.003813 | 0.003813 | 0.003813 | 0.0 | 0.24 Comm | 0.043349 | 0.043349 | 0.043349 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.04657 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 -10.015031 -10.015031 107.96414 28.668394 36.718662 258.50538 -10.015031 0 158 -10.015031 -10.015031 107.96414 28.668394 36.718662 258.50538 -10.015031 0 Loop time of 1.60408 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 = -10.0150309951 -10.0150309951 -10.0150309951 Force two-norm initial, final = 0.701053 0.701053 Force max component initial, final = 0.678622 0.678622 Final line search alpha, max atom move = 1.40531e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.539 | 1.539 | 1.539 | 0.0 | 95.94 Neigh | 0.040424 | 0.040424 | 0.040424 | 0.0 | 2.52 Comm | 0.018818 | 0.018818 | 0.018818 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Other | | 0.00578 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 -10.011228 -10.011228 115.50402 26.400843 36.87463 283.23658 -10.011228 0 159 -10.011228 -10.011228 115.50402 26.400843 36.87463 283.23658 -10.011228 0 Loop time of 1.60504 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 = -10.0112276342 -10.0112276342 -10.0112276342 Force two-norm initial, final = 0.762637 0.762637 Force max component initial, final = 0.743546 0.743546 Final line search alpha, max atom move = 1.2826e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5521 | 1.5521 | 1.5521 | 0.0 | 96.70 Neigh | 0.044568 | 0.044568 | 0.044568 | 0.0 | 2.78 Comm | 0.0025356 | 0.0025356 | 0.0025356 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.00 Other | | 0.005789 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 -10.008528 -10.008528 120.93983 24.512332 36.952437 301.35473 -10.008528 0 160 -10.008528 -10.008528 120.93983 24.512332 36.952437 301.35473 -10.008528 0 Loop time of 1.58165 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 = -10.008528099 -10.008528099 -10.008528099 Force two-norm initial, final = 0.80819 0.80819 Force max component initial, final = 0.791109 0.791109 Final line search alpha, max atom move = 1.20549e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 96.67 Neigh | 0.0037379 | 0.0037379 | 0.0037379 | 0.0 | 0.24 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.0261 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 -10.007053 -10.007053 123.95949 23.337744 36.983641 311.55709 -10.007053 0 161 -10.007053 -10.007053 123.95949 23.337744 36.983641 311.55709 -10.007053 0 Loop time of 1.59805 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 = -10.0070531062 -10.0070531062 -10.0070531062 Force two-norm initial, final = 0.833978 0.833978 Force max component initial, final = 0.817892 0.817892 Final line search alpha, max atom move = 1.16601e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 95.67 Neigh | 0.040461 | 0.040461 | 0.040461 | 0.0 | 2.53 Comm | 0.002528 | 0.002528 | 0.002528 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02608 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161 -10.006777 -10.006777 124.45561 23.211353 37.031426 313.12405 -10.006777 0 162 -10.006777 -10.006777 124.45561 23.211353 37.031426 313.12405 -10.006777 0 Loop time of 1.62415 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 = -10.006777431 -10.006777431 -10.006777431 Force two-norm initial, final = 0.837973 0.837973 Force max component initial, final = 0.822006 0.822006 Final line search alpha, max atom move = 1.16018e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 91.96 Neigh | 0.040501 | 0.040501 | 0.040501 | 0.0 | 2.49 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.06699 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -10.00784 -10.00784 122.30317 23.905477 37.116921 305.88712 -10.00784 0 163 -10.00784 -10.00784 122.30317 23.905477 37.116921 305.88712 -10.00784 0 Loop time of 1.60263 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 = -10.0078398352 -10.0078398352 -10.0078398352 Force two-norm initial, final = 0.819663 0.819663 Force max component initial, final = 0.803008 0.803008 Final line search alpha, max atom move = 1.18763e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5905 | 1.5905 | 1.5905 | 0.0 | 99.24 Neigh | 0.0037258 | 0.0037258 | 0.0037258 | 0.0 | 0.23 Comm | 0.0025544 | 0.0025544 | 0.0025544 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005812 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 -10.010168 -10.010168 117.64727 25.497917 37.065151 290.37875 -10.010168 0 164 -10.010168 -10.010168 117.64727 25.497917 37.065151 290.37875 -10.010168 0 Loop time of 1.58497 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 = -10.0101681409 -10.0101681409 -10.0101681409 Force two-norm initial, final = 0.780563 0.780563 Force max component initial, final = 0.762295 0.762295 Final line search alpha, max atom move = 1.25106e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5406 | 1.5406 | 1.5406 | 0.0 | 97.20 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 0.23 Comm | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.03817 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -10.013597 -10.013597 110.80352 27.67357 36.959196 267.7778 -10.013597 0 165 -10.013597 -10.013597 110.80352 27.67357 36.959196 267.7778 -10.013597 0 Loop time of 1.60261 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 = -10.013597009 -10.013597009 -10.013597009 Force two-norm initial, final = 0.724065 0.724065 Force max component initial, final = 0.702964 0.702964 Final line search alpha, max atom move = 1.35665e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4968 | 1.4968 | 1.4968 | 0.0 | 93.40 Neigh | 0.024155 | 0.024155 | 0.024155 | 0.0 | 1.51 Comm | 0.0024447 | 0.0024447 | 0.0024447 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.07916 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -10.017837 -10.017837 102.26124 30.14243 36.88368 239.7576 -10.017837 0 166 -10.017837 -10.017837 102.26124 30.14243 36.88368 239.7576 -10.017837 0 Loop time of 1.60481 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 = -10.0178372855 -10.0178372855 -10.0178372855 Force two-norm initial, final = 0.655048 0.655048 Force max component initial, final = 0.629406 0.629406 Final line search alpha, max atom move = 1.5152e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 96.69 Neigh | 0.04483 | 0.04483 | 0.04483 | 0.0 | 2.79 Comm | 0.0025401 | 0.0025401 | 0.0025401 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.005747 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68398 ave 68398 max 68398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68398 Ave neighs/atom = 589.638 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 : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 -10.022718 -10.022718 92.472229 32.530141 36.766624 208.11992 -10.022718 0 167 -10.022718 -10.022718 92.472229 32.530141 36.766624 208.11992 -10.022718 0 Loop time of 1.52955 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 = -10.022717596 -10.022717596 -10.022717596 Force two-norm initial, final = 0.57885 0.57885 Force max component initial, final = 0.546351 0.546351 Final line search alpha, max atom move = 3.49107e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 95.23 Neigh | 0.003659 | 0.003659 | 0.003659 | 0.0 | 0.24 Comm | 0.022904 | 0.022904 | 0.022904 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Other | | 0.04634 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -10.027885 -10.027885 82.048889 34.618882 36.636153 174.89163 -10.027885 0 168 -10.027885 -10.027885 82.048889 34.618882 36.636153 174.89163 -10.027885 0 Loop time of 1.50344 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 = -10.0278848738 -10.0278848738 -10.0278848738 Force two-norm initial, final = 0.501668 0.501668 Force max component initial, final = 0.459121 0.459121 Final line search alpha, max atom move = 4.15435e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 97.07 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 1.33 Comm | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.02173 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -10.032926 -10.032926 71.642894 36.265566 36.627057 142.03606 -10.032926 0 169 -10.032926 -10.032926 71.642894 36.265566 36.627057 142.03606 -10.032926 0 Loop time of 1.50435 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 = -10.032925787 -10.032925787 -10.032925787 Force two-norm initial, final = 0.429793 0.429793 Force max component initial, final = 0.37287 0.37287 Final line search alpha, max atom move = 5.11532e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 96.53 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.24 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 -10.037795 -10.037795 61.594525 37.168893 36.627693 110.98699 -10.037795 0 170 -10.037795 -10.037795 61.594525 37.168893 36.627693 110.98699 -10.037795 0 Loop time of 1.49898 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 = -10.0377952412 -10.0377952412 -10.0377952412 Force two-norm initial, final = 0.367968 0.367968 Force max component initial, final = 0.29136 0.29136 Final line search alpha, max atom move = 6.54636e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4671 | 1.4671 | 1.4671 | 0.0 | 97.87 Neigh | 0.003695 | 0.003695 | 0.003695 | 0.0 | 0.25 Comm | 0.0023956 | 0.0023956 | 0.0023956 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 -10.042321 -10.042321 52.292282 37.319919 36.703384 82.853543 -10.042321 0 171 -10.042321 -10.042321 52.292282 37.319919 36.703384 82.853543 -10.042321 0 Loop time of 1.5326 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 = -10.0423210004 -10.0423210004 -10.0423210004 Force two-norm initial, final = 0.319919 0.319919 Force max component initial, final = 0.217505 0.217505 Final line search alpha, max atom move = 8.76921e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4395 | 1.4395 | 1.4395 | 0.0 | 93.92 Neigh | 0.044376 | 0.044376 | 0.044376 | 0.0 | 2.90 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 -10.046187 -10.046187 44.174855 36.876007 36.950982 58.697576 -10.046187 0 172 -10.046187 -10.046187 44.174855 36.876007 36.950982 58.697576 -10.046187 0 Loop time of 1.5146 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 = -10.0461871609 -10.0461871609 -10.0461871609 Force two-norm initial, final = 0.287845 0.287845 Force max component initial, final = 0.154091 0.154091 Final line search alpha, max atom move = 1.2378e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 96.53 Neigh | 0.044526 | 0.044526 | 0.044526 | 0.0 | 2.94 Comm | 0.0024273 | 0.0024273 | 0.0024273 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.005541 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -10.049312 -10.049312 37.438879 36.076052 37.365009 38.875577 -10.049312 0 173 -10.049312 -10.049312 37.438879 36.076052 37.365009 38.875577 -10.049312 0 Loop time of 1.60092 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 = -10.0493124947 -10.0493124947 -10.0493124947 Force two-norm initial, final = 0.270217 0.270217 Force max component initial, final = 0.102055 0.102055 Final line search alpha, max atom move = 9.34469e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5278 | 1.5278 | 1.5278 | 0.0 | 95.43 Neigh | 0.044393 | 0.044393 | 0.044393 | 0.0 | 2.77 Comm | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02617 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -10.051787 -10.051787 32.088838 34.919939 37.949158 23.397418 -10.051787 0 174 -10.051787 -10.051787 32.088838 34.919939 37.949158 23.397418 -10.051787 0 Loop time of 1.58096 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 = -10.0517865881 -10.0517865881 -10.0517865881 Force two-norm initial, final = 0.262935 0.262935 Force max component initial, final = 0.0996232 0.0996232 Final line search alpha, max atom move = 9.57281e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 97.97 Neigh | 0.0035892 | 0.0035892 | 0.0035892 | 0.0 | 0.23 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.005666 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -10.053524 -10.053524 28.205568 33.548008 38.766781 12.301915 -10.053524 0 175 -10.053524 -10.053524 28.205568 33.548008 38.766781 12.301915 -10.053524 0 Loop time of 1.5775 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 = -10.0535238709 -10.0535238709 -10.0535238709 Force two-norm initial, final = 0.261643 0.261643 Force max component initial, final = 0.10177 0.10177 Final line search alpha, max atom move = 9.37091e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021808 | 0.0021808 | 0.0021808 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.04638 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -10.054688 -10.054688 25.62996 32.035443 39.76122 5.0932178 -10.054688 0 176 -10.054688 -10.054688 25.62996 32.035443 39.76122 5.0932178 -10.054688 0 Loop time of 1.5778 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 = -10.0546882495 -10.0546882495 -10.0546882495 Force two-norm initial, final = 0.262584 0.262584 Force max component initial, final = 0.10438 0.10438 Final line search alpha, max atom move = 9.13654e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022438 | 0.0022438 | 0.0022438 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -10.055194 -10.055194 24.351725 30.613879 41.010396 1.4309007 -10.055194 0 177 -10.055194 -10.055194 24.351725 30.613879 41.010396 1.4309007 -10.055194 0 Loop time of 1.51015 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 = -10.0551935726 -10.0551935726 -10.0551935726 Force two-norm initial, final = 0.263931 0.263931 Force max component initial, final = 0.10766 0.10766 Final line search alpha, max atom move = 1.77165e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.005528 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -10.05533 -10.05533 24.040873 29.207 42.275361 0.64025718 -10.05533 0 178 -10.05533 -10.05533 24.040873 29.207 42.275361 0.64025718 -10.05533 0 Loop time of 1.50951 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 = -10.0553299493 -10.0553299493 -10.0553299493 Force two-norm initial, final = 0.264525 0.264525 Force max component initial, final = 0.11098 0.11098 Final line search alpha, max atom move = 1.71864e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021636 | 0.0021636 | 0.0021636 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178 -10.055064 -10.055064 24.701093 29.293226 42.337106 2.4729467 -10.055064 0 179 -10.055064 -10.055064 24.701093 29.293226 42.337106 2.4729467 -10.055064 0 Loop time of 1.48278 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 = -10.0550637366 -10.0550637366 -10.0550637366 Force two-norm initial, final = 0.263969 0.263969 Force max component initial, final = 0.111142 0.111142 Final line search alpha, max atom move = 1.71613e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4139 | 1.4139 | 1.4139 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022456 | 0.022456 | 0.022456 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179 -10.054747 -10.054747 25.403241 27.886271 43.876381 4.4470719 -10.054747 0 180 -10.054747 -10.054747 25.403241 27.886271 43.876381 4.4470719 -10.054747 0 Loop time of 1.50281 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 = -10.0547469569 -10.0547469569 -10.0547469569 Force two-norm initial, final = 0.264037 0.264037 Force max component initial, final = 0.115183 0.115183 Final line search alpha, max atom move = 1.65593e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4953 | 1.4953 | 1.4953 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020866 | 0.0020866 | 0.0020866 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.005417 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9282 ave 9282 max 9282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -10.054224 -10.054224 26.660222 26.536658 45.461692 7.9823162 -10.054224 0 181 -10.054224 -10.054224 26.660222 26.536658 45.461692 7.9823162 -10.054224 0 Loop time of 1.48819 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 = -10.0542239505 -10.0542239505 -10.0542239505 Force two-norm initial, final = 0.264073 0.264073 Force max component initial, final = 0.119345 0.119345 Final line search alpha, max atom move = 1.59818e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04289 | 0.04289 | 0.04289 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04635 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181 -10.053525 -10.053525 28.290167 25.348814 47.045906 12.47578 -10.053525 0 182 -10.053525 -10.053525 28.290167 25.348814 47.045906 12.47578 -10.053525 0 Loop time of 1.50765 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 = -10.0535249199 -10.0535249199 -10.0535249199 Force two-norm initial, final = 0.264586 0.264586 Force max component initial, final = 0.123504 0.123504 Final line search alpha, max atom move = 1.54436e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4182 | 1.4182 | 1.4182 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Other | | 0.0668 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -10.052745 -10.052745 30.063273 24.334633 48.498392 17.356796 -10.052745 0 183 -10.052745 -10.052745 30.063273 24.334633 48.498392 17.356796 -10.052745 0 Loop time of 1.50202 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 = -10.0527446317 -10.0527446317 -10.0527446317 Force two-norm initial, final = 0.265744 0.265744 Force max component initial, final = 0.127317 0.127317 Final line search alpha, max atom move = 1.49811e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02244 | 0.02244 | 0.02244 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.005449 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 -10.05211 -10.05211 31.659753 23.412342 49.741202 21.825716 -10.05211 0 184 -10.05211 -10.05211 31.659753 23.412342 49.741202 21.825716 -10.05211 0 Loop time of 1.48688 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 = -10.0521096413 -10.0521096413 -10.0521096413 Force two-norm initial, final = 0.267282 0.267282 Force max component initial, final = 0.130579 0.130579 Final line search alpha, max atom move = 1.46068e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184 -10.051497 -10.051497 33.045245 22.74528 50.778669 25.611787 -10.051497 0 185 -10.051497 -10.051497 33.045245 22.74528 50.778669 25.611787 -10.051497 0 Loop time of 1.48684 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 = -10.0514971822 -10.0514971822 -10.0514971822 Force two-norm initial, final = 0.269132 0.269132 Force max component initial, final = 0.133303 0.133303 Final line search alpha, max atom move = 1.43084e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022501 | 0.022501 | 0.022501 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 -10.051139 -10.051139 33.942769 22.324383 51.454124 28.049801 -10.051139 0 186 -10.051139 -10.051139 33.942769 22.324383 51.454124 28.049801 -10.051139 0 Loop time of 1.50446 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 = -10.0511390356 -10.0511390356 -10.0511390356 Force two-norm initial, final = 0.270498 0.270498 Force max component initial, final = 0.135076 0.135076 Final line search alpha, max atom move = 1.41205e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.0218 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186 -10.050902 -10.050902 34.387702 22.256167 51.748469 29.158469 -10.050902 0 187 -10.050902 -10.050902 34.387702 22.256167 51.748469 29.158469 -10.050902 0 Loop time of 1.50952 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 = -10.050901746 -10.050901746 -10.050901746 Force two-norm initial, final = 0.271257 0.271257 Force max component initial, final = 0.135849 0.135849 Final line search alpha, max atom move = 1.40402e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022687 | 0.022687 | 0.022687 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187 -10.051062 -10.051062 34.14147 22.262685 51.579865 28.581858 -10.051062 0 188 -10.051062 -10.051062 34.14147 22.262685 51.579865 28.581858 -10.051062 0 Loop time of 1.50782 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 = -10.0510622584 -10.0510622584 -10.0510622584 Force two-norm initial, final = 0.270806 0.270806 Force max component initial, final = 0.135406 0.135406 Final line search alpha, max atom move = 1.40861e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.005462 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188 -10.051415 -10.051415 33.37333 22.590075 51.03447 26.495444 -10.051415 0 189 -10.051415 -10.051415 33.37333 22.590075 51.03447 26.495444 -10.051415 0 Loop time of 1.50223 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 = -10.0514154466 -10.0514154466 -10.0514154466 Force two-norm initial, final = 0.269564 0.269564 Force max component initial, final = 0.133974 0.133974 Final line search alpha, max atom move = 1.42367e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.06228 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189 -10.052024 -10.052024 32.0886 23.131111 50.071255 23.063436 -10.052024 0 190 -10.052024 -10.052024 32.0886 23.131111 50.071255 23.063436 -10.052024 0 Loop time of 1.51064 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 = -10.0520235049 -10.0520235049 -10.0520235049 Force two-norm initial, final = 0.267707 0.267707 Force max component initial, final = 0.131446 0.131446 Final line search alpha, max atom move = 1.45105e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4825 | 1.4825 | 1.4825 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021596 | 0.0021596 | 0.0021596 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190 -10.052788 -10.052788 30.450744 23.822435 48.872451 18.657346 -10.052788 0 191 -10.052788 -10.052788 30.450744 23.822435 48.872451 18.657346 -10.052788 0 Loop time of 1.50497 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 = -10.0527883479 -10.0527883479 -10.0527883479 Force two-norm initial, final = 0.265858 0.265858 Force max component initial, final = 0.128299 0.128299 Final line search alpha, max atom move = 1.48665e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.005404 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191 -10.053634 -10.053634 28.636167 24.702832 47.420903 13.784766 -10.053634 0 192 -10.053634 -10.053634 28.636167 24.702832 47.420903 13.784766 -10.053634 0 Loop time of 1.51065 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 = -10.053634384 -10.053634384 -10.053634384 Force two-norm initial, final = 0.264402 0.264402 Force max component initial, final = 0.124488 0.124488 Final line search alpha, max atom move = 1.53215e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4824 | 1.4824 | 1.4824 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022573 | 0.022573 | 0.022573 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Other | | 0.005559 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192 -10.054445 -10.054445 26.874898 25.792127 45.858285 8.9742826 -10.054445 0 193 -10.054445 -10.054445 26.874898 25.792127 45.858285 8.9742826 -10.054445 0 Loop time of 1.48377 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 = -10.0544450249 -10.0544450249 -10.0544450249 Force two-norm initial, final = 0.263649 0.263649 Force max component initial, final = 0.120386 0.120386 Final line search alpha, max atom move = 1.58436e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.005355 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193 -10.055038 -10.055038 25.460524 27.102429 44.245759 5.0333843 -10.055038 0 194 -10.055038 -10.055038 25.460524 27.102429 44.245759 5.0333843 -10.055038 0 Loop time of 1.53166 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 = -10.0550382095 -10.0550382095 -10.0550382095 Force two-norm initial, final = 0.263526 0.263526 Force max component initial, final = 0.116153 0.116153 Final line search alpha, max atom move = 1.6421e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04635 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9221 ave 9221 max 9221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 -10.055484 -10.055484 24.499247 28.431028 42.674769 2.3919448 -10.055484 0 195 -10.055484 -10.055484 24.499247 28.431028 42.674769 2.3919448 -10.055484 0 Loop time of 1.50528 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 = -10.0554838468 -10.0554838468 -10.0554838468 Force two-norm initial, final = 0.263507 0.263507 Force max component initial, final = 0.112029 0.112029 Final line search alpha, max atom move = 1.70255e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.005511 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195 -10.055636 -10.055636 24.256907 29.872675 41.160466 1.7375809 -10.055636 0 196 -10.055636 -10.055636 24.256907 29.872675 41.160466 1.7375809 -10.055636 0 Loop time of 1.50996 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 = -10.0556363229 -10.0556363229 -10.0556363229 Force two-norm initial, final = 0.263153 0.263153 Force max component initial, final = 0.108053 0.108053 Final line search alpha, max atom move = 1.76519e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4656 | 1.4656 | 1.4656 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038861 | 0.038861 | 0.038861 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.005472 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196 -10.055284 -10.055284 25.035997 31.367388 39.900527 3.8400762 -10.055284 0 197 -10.055284 -10.055284 25.035997 31.367388 39.900527 3.8400762 -10.055284 0 Loop time of 1.60591 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 = -10.0552843046 -10.0552843046 -10.0552843046 Force two-norm initial, final = 0.262321 0.262321 Force max component initial, final = 0.104746 0.104746 Final line search alpha, max atom move = 9.10464e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5649 | 1.5649 | 1.5649 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.03856 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197 -10.054416 -10.054416 26.965185 32.895436 38.818875 9.1812448 -10.054416 0 198 -10.054416 -10.054416 26.965185 32.895436 38.818875 9.1812448 -10.054416 0 Loop time of 1.58461 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 = -10.0544157128 -10.0544157128 -10.0544157128 Force two-norm initial, final = 0.261261 0.261261 Force max component initial, final = 0.101906 0.101906 Final line search alpha, max atom move = 9.35834e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022684 | 0.022684 | 0.022684 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198 -10.052911 -10.052911 30.224707 34.321062 37.98071 18.37235 -10.052911 0 199 -10.052911 -10.052911 30.224707 34.321062 37.98071 18.37235 -10.052911 0 Loop time of 1.59127 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 = -10.0529107034 -10.0529107034 -10.0529107034 Force two-norm initial, final = 0.26142 0.26142 Force max component initial, final = 0.0997061 0.0997061 Final line search alpha, max atom move = 9.56486e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5671 | 1.5671 | 1.5671 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002213 | 0.002213 | 0.002213 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02193 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 -10.050736 -10.050736 34.890004 35.612493 37.373313 31.684207 -10.050736 0 200 -10.050736 -10.050736 34.890004 35.612493 37.373313 31.684207 -10.050736 0 Loop time of 1.59031 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 = -10.0507359096 -10.0507359096 -10.0507359096 Force two-norm initial, final = 0.265694 0.265694 Force max component initial, final = 0.0981115 0.0981115 Final line search alpha, max atom move = 9.72031e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5378 | 1.5378 | 1.5378 | 0.0 | 96.70 Neigh | 0.0036671 | 0.0036671 | 0.0036671 | 0.0 | 0.23 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 -10.047896 -10.047896 40.960763 36.571092 36.934699 49.376499 -10.047896 0 201 -10.047896 -10.047896 40.960763 36.571092 36.934699 49.376499 -10.047896 0 Loop time of 1.54407 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 = -10.0478956536 -10.0478956536 -10.0478956536 Force two-norm initial, final = 0.27816 0.27816 Force max component initial, final = 0.129622 0.129622 Final line search alpha, max atom move = 1.47147e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 91.59 Neigh | 0.040318 | 0.040318 | 0.040318 | 0.0 | 2.61 Comm | 0.043224 | 0.043224 | 0.043224 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -10.044323 -10.044323 48.436762 37.120938 36.720609 71.468739 -10.044323 0 202 -10.044323 -10.044323 48.436762 37.120938 36.720609 71.468739 -10.044323 0 Loop time of 1.52812 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 = -10.044322738 -10.044322738 -10.044322738 Force two-norm initial, final = 0.303339 0.303339 Force max component initial, final = 0.187618 0.187618 Final line search alpha, max atom move = 1.01661e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 95.24 Neigh | 0.003732 | 0.003732 | 0.003732 | 0.0 | 0.24 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.04619 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202 -10.040181 -10.040181 57.081595 37.07425 36.638154 97.532381 -10.040181 0 203 -10.040181 -10.040181 57.081595 37.07425 36.638154 97.532381 -10.040181 0 Loop time of 1.52899 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 = -10.0401812679 -10.0401812679 -10.0401812679 Force two-norm initial, final = 0.343549 0.343549 Force max component initial, final = 0.25604 0.25604 Final line search alpha, max atom move = 7.44943e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 96.56 Neigh | 0.024203 | 0.024203 | 0.024203 | 0.0 | 1.58 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005515 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203 -10.035525 -10.035525 66.680566 36.450653 36.659655 126.93139 -10.035525 0 204 -10.035525 -10.035525 66.680566 36.450653 36.659655 126.93139 -10.035525 0 Loop time of 1.52203 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 = -10.0355248044 -10.0355248044 -10.0355248044 Force two-norm initial, final = 0.398544 0.398544 Force max component initial, final = 0.333217 0.333217 Final line search alpha, max atom move = 5.72404e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3885 | 1.3885 | 1.3885 | 0.0 | 91.23 Neigh | 0.044349 | 0.044349 | 0.044349 | 0.0 | 2.91 Comm | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.08674 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 -10.030523 -10.030523 76.86989 35.112839 36.824003 158.67283 -10.030523 0 205 -10.030523 -10.030523 76.86989 35.112839 36.824003 158.67283 -10.030523 0 Loop time of 1.52885 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 = -10.0305233555 -10.0305233555 -10.0305233555 Force two-norm initial, final = 0.465394 0.465394 Force max component initial, final = 0.416544 0.416544 Final line search alpha, max atom move = 4.57898e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3826 | 1.3826 | 1.3826 | 0.0 | 90.43 Neigh | 0.040532 | 0.040532 | 0.040532 | 0.0 | 2.65 Comm | 0.043067 | 0.043067 | 0.043067 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.06261 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -10.02544 -10.02544 87.163001 33.218548 36.966892 191.30356 -10.02544 0 206 -10.02544 -10.02544 87.163001 33.218548 36.966892 191.30356 -10.02544 0 Loop time of 1.53522 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 = -10.0254395497 -10.0254395497 -10.0254395497 Force two-norm initial, final = 0.53928 0.53928 Force max component initial, final = 0.502206 0.502206 Final line search alpha, max atom move = 3.79794e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3845 | 1.3845 | 1.3845 | 0.0 | 90.18 Neigh | 0.044614 | 0.044614 | 0.044614 | 0.0 | 2.91 Comm | 0.04333 | 0.04333 | 0.04333 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.06271 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 -10.020494 -10.020494 97.067915 30.965845 37.170704 223.0672 -10.020494 0 207 -10.020494 -10.020494 97.067915 30.965845 37.170704 223.0672 -10.020494 0 Loop time of 1.50938 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 = -10.0204942948 -10.0204942948 -10.0204942948 Force two-norm initial, final = 0.614548 0.614548 Force max component initial, final = 0.585591 0.585591 Final line search alpha, max atom move = 3.25714e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 96.78 Neigh | 0.0038631 | 0.0038631 | 0.0038631 | 0.0 | 0.26 Comm | 0.0024383 | 0.0024383 | 0.0024383 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.04221 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -10.015974 -10.015974 106.02735 28.595407 37.40456 252.08208 -10.015974 0 208 -10.015974 -10.015974 106.02735 28.595407 37.40456 252.08208 -10.015974 0 Loop time of 1.58163 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 = -10.0159739409 -10.0159739409 -10.0159739409 Force two-norm initial, final = 0.685289 0.685289 Force max component initial, final = 0.66176 0.66176 Final line search alpha, max atom move = 1.44112e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 96.93 Neigh | 0.0036802 | 0.0036802 | 0.0036802 | 0.0 | 0.23 Comm | 0.002522 | 0.002522 | 0.002522 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.04238 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -10.01228 -10.01228 113.40767 26.340799 37.564503 276.31771 -10.01228 0 209 -10.01228 -10.01228 113.40767 26.340799 37.564503 276.31771 -10.01228 0 Loop time of 1.60321 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 = -10.0122802367 -10.0122802367 -10.0122802367 Force two-norm initial, final = 0.745403 0.745403 Force max component initial, final = 0.725383 0.725383 Final line search alpha, max atom move = 1.31472e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 94.42 Neigh | 0.0037241 | 0.0037241 | 0.0037241 | 0.0 | 0.23 Comm | 0.059568 | 0.059568 | 0.059568 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -10.009646 -10.009646 118.74484 24.452331 37.682254 294.09995 -10.009646 0 210 -10.009646 -10.009646 118.74484 24.452331 37.682254 294.09995 -10.009646 0 Loop time of 1.60454 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 = -10.0096461392 -10.0096461392 -10.0096461392 Force two-norm initial, final = 0.789973 0.789973 Force max component initial, final = 0.772064 0.772064 Final line search alpha, max atom move = 1.23523e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5149 | 1.5149 | 1.5149 | 0.0 | 94.42 Neigh | 0.024075 | 0.024075 | 0.024075 | 0.0 | 1.50 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.04247 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -10.00817 -10.00817 121.74631 23.317025 37.73726 304.18466 -10.00817 0 211 -10.00817 -10.00817 121.74631 23.317025 37.73726 304.18466 -10.00817 0 Loop time of 1.60408 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 = -10.0081703045 -10.0081703045 -10.0081703045 Force two-norm initial, final = 0.815402 0.815402 Force max component initial, final = 0.798538 0.798538 Final line search alpha, max atom move = 1.19427e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5348 | 1.5348 | 1.5348 | 0.0 | 95.68 Neigh | 0.040445 | 0.040445 | 0.040445 | 0.0 | 2.52 Comm | 0.022958 | 0.022958 | 0.022958 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.005849 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211 -10.007846 -10.007846 122.29169 23.205016 37.821119 305.84894 -10.007846 0 212 -10.007846 -10.007846 122.29169 23.205016 37.821119 305.84894 -10.007846 0 Loop time of 1.5815 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 = -10.0078459199 -10.0078459199 -10.0078459199 Force two-norm initial, final = 0.819649 0.819649 Force max component initial, final = 0.802907 0.802907 Final line search alpha, max atom move = 1.18778e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 97.96 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 1.53 Comm | 0.0024707 | 0.0024707 | 0.0024707 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.00566 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212 -10.00895 -10.00895 120.14951 23.813465 37.811611 298.82347 -10.00895 0 213 -10.00895 -10.00895 120.14951 23.813465 37.811611 298.82347 -10.00895 0 Loop time of 1.59773 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 = -10.0089503636 -10.0089503636 -10.0089503636 Force two-norm initial, final = 0.801881 0.801881 Force max component initial, final = 0.784464 0.784464 Final line search alpha, max atom move = 1.2157e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 92.86 Neigh | 0.024119 | 0.024119 | 0.024119 | 0.0 | 1.51 Comm | 0.043277 | 0.043277 | 0.043277 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.04658 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213 -10.011148 -10.011148 115.66319 25.418788 37.809335 283.76144 -10.011148 0 214 -10.011148 -10.011148 115.66319 25.418788 37.809335 283.76144 -10.011148 0 Loop time of 1.58159 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 = -10.0111476401 -10.0111476401 -10.0111476401 Force two-norm initial, final = 0.764048 0.764048 Force max component initial, final = 0.744924 0.744924 Final line search alpha, max atom move = 1.28023e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5534 | 1.5534 | 1.5534 | 0.0 | 98.22 Neigh | 0.0037038 | 0.0037038 | 0.0037038 | 0.0 | 0.23 Comm | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.02199 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214 -10.014505 -10.014505 108.96735 27.543465 37.645749 261.71282 -10.014505 0 215 -10.014505 -10.014505 108.96735 27.543465 37.645749 261.71282 -10.014505 0 Loop time of 1.60311 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 = -10.0145045778 -10.0145045778 -10.0145045778 Force two-norm initial, final = 0.709092 0.709092 Force max component initial, final = 0.687042 0.687042 Final line search alpha, max atom move = 1.38809e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5707 | 1.5707 | 1.5707 | 0.0 | 97.98 Neigh | 0.0037179 | 0.0037179 | 0.0037179 | 0.0 | 0.23 Comm | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.02614 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215 -10.018726 -10.018726 100.55077 29.922544 37.453282 234.27647 -10.018726 0 216 -10.018726 -10.018726 100.55077 29.922544 37.453282 234.27647 -10.018726 0 Loop time of 1.60427 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 = -10.0187260714 -10.0187260714 -10.0187260714 Force two-norm initial, final = 0.641715 0.641715 Force max component initial, final = 0.615017 0.615017 Final line search alpha, max atom move = 1.55065e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 94.16 Neigh | 0.0036619 | 0.0036619 | 0.0036619 | 0.0 | 0.23 Comm | 0.043319 | 0.043319 | 0.043319 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.04668 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216 -10.023499 -10.023499 90.967492 32.288651 37.264187 203.34964 -10.023499 0 217 -10.023499 -10.023499 90.967492 32.288651 37.264187 203.34964 -10.023499 0 Loop time of 1.50969 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 = -10.0234993952 -10.0234993952 -10.0234993952 Force two-norm initial, final = 0.567564 0.567564 Force max component initial, final = 0.533829 0.533829 Final line search alpha, max atom move = 3.57296e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 95.45 Neigh | 0.0037391 | 0.0037391 | 0.0037391 | 0.0 | 0.25 Comm | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.06252 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217 -10.028507 -10.028507 80.797861 34.37863 37.098492 170.91646 -10.028507 0 218 -10.028507 -10.028507 80.797861 34.37863 37.098492 170.91646 -10.028507 0 Loop time of 1.50652 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 = -10.0285067039 -10.0285067039 -10.0285067039 Force two-norm initial, final = 0.492714 0.492714 Force max component initial, final = 0.448686 0.448686 Final line search alpha, max atom move = 4.25097e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 95.73 Neigh | 0.040293 | 0.040293 | 0.040293 | 0.0 | 2.67 Comm | 0.0023375 | 0.0023375 | 0.0023375 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.02167 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68398 ave 68398 max 68398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68398 Ave neighs/atom = 589.638 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 : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218 -10.033486 -10.033486 70.573672 36.007592 36.972527 138.7409 -10.033486 0 219 -10.033486 -10.033486 70.573672 36.007592 36.972527 138.7409 -10.033486 0 Loop time of 1.52858 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 = -10.0334861084 -10.0334861084 -10.0334861084 Force two-norm initial, final = 0.42287 0.42287 Force max component initial, final = 0.364219 0.364219 Final line search alpha, max atom move = 5.23681e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 95.24 Neigh | 0.024146 | 0.024146 | 0.024146 | 0.0 | 1.58 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 -10.038248 -10.038248 60.742006 36.913647 36.932794 108.37958 -10.038248 0 220 -10.038248 -10.038248 60.742006 36.913647 36.932794 108.37958 -10.038248 0 Loop time of 1.52589 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 = -10.0382477374 -10.0382477374 -10.0382477374 Force two-norm initial, final = 0.363126 0.363126 Force max component initial, final = 0.284515 0.284515 Final line search alpha, max atom move = 6.70385e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4367 | 1.4367 | 1.4367 | 0.0 | 94.16 Neigh | 0.040465 | 0.040465 | 0.040465 | 0.0 | 2.65 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -10.042572 -10.042572 51.725321 37.183074 36.978981 81.013909 -10.042572 0 221 -10.042572 -10.042572 51.725321 37.183074 36.978981 81.013909 -10.042572 0 Loop time of 1.53252 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 = -10.04257174 -10.04257174 -10.04257174 Force two-norm initial, final = 0.317251 0.317251 Force max component initial, final = 0.212676 0.212676 Final line search alpha, max atom move = 8.96834e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 92.58 Neigh | 0.044509 | 0.044509 | 0.044509 | 0.0 | 2.90 Comm | 0.043118 | 0.043118 | 0.043118 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221 -10.046401 -10.046401 43.764313 36.716481 37.14596 57.430497 -10.046401 0 222 -10.046401 -10.046401 43.764313 36.716481 37.14596 57.430497 -10.046401 0 Loop time of 1.52787 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 = -10.046400586 -10.046400586 -10.046400586 Force two-norm initial, final = 0.286499 0.286499 Force max component initial, final = 0.150765 0.150765 Final line search alpha, max atom move = 1.26511e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 94.18 Neigh | 0.024049 | 0.024049 | 0.024049 | 0.0 | 1.57 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.04215 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222 -10.049456 -10.049456 37.205653 35.969401 37.499148 38.14841 -10.049456 0 223 -10.049456 -10.049456 37.205653 35.969401 37.499148 38.14841 -10.049456 0 Loop time of 1.60297 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 = -10.0494557997 -10.0494557997 -10.0494557997 Force two-norm initial, final = 0.269767 0.269767 Force max component initial, final = 0.100146 0.100146 Final line search alpha, max atom move = 9.52281e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5338 | 1.5338 | 1.5338 | 0.0 | 95.69 Neigh | 0.040452 | 0.040452 | 0.040452 | 0.0 | 2.52 Comm | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.02608 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 -10.051805 -10.051805 32.071077 34.879732 38.069209 23.264289 -10.051805 0 224 -10.051805 -10.051805 32.071077 34.879732 38.069209 23.264289 -10.051805 0 Loop time of 1.59771 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 = -10.0518049248 -10.0518049248 -10.0518049248 Force two-norm initial, final = 0.262982 0.262982 Force max component initial, final = 0.0999384 0.0999384 Final line search alpha, max atom move = 9.54262e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5082 | 1.5082 | 1.5082 | 0.0 | 94.40 Neigh | 0.040437 | 0.040437 | 0.040437 | 0.0 | 2.53 Comm | 0.0025127 | 0.0025127 | 0.0025127 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224 -10.053499 -10.053499 28.337997 33.555697 38.836395 12.621898 -10.053499 0 225 -10.053499 -10.053499 28.337997 33.555697 38.836395 12.621898 -10.053499 0 Loop time of 1.58329 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 = -10.0534992169 -10.0534992169 -10.0534992169 Force two-norm initial, final = 0.261675 0.261675 Force max component initial, final = 0.101952 0.101952 Final line search alpha, max atom move = 9.35412e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022674 | 0.0022674 | 0.0022674 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.005749 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225 -10.054543 -10.054543 25.969671 32.106496 39.857134 5.9453839 -10.054543 0 226 -10.054543 -10.054543 25.969671 32.106496 39.857134 5.9453839 -10.054543 0 Loop time of 1.58222 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 = -10.0545429991 -10.0545429991 -10.0545429991 Force two-norm initial, final = 0.262515 0.262515 Force max component initial, final = 0.104632 0.104632 Final line search alpha, max atom move = 9.11456e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022399 | 0.0022399 | 0.0022399 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.1036 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226 -10.055028 -10.055028 24.820417 30.688352 40.981682 2.7912169 -10.055028 0 227 -10.055028 -10.055028 24.820417 30.688352 40.981682 2.7912169 -10.055028 0 Loop time of 1.50273 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 = -10.0550284903 -10.0550284903 -10.0550284903 Force two-norm initial, final = 0.263481 0.263481 Force max component initial, final = 0.107584 0.107584 Final line search alpha, max atom move = 1.77289e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4583 | 1.4583 | 1.4583 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227 -10.055065 -10.055065 24.697617 29.308899 42.321119 2.462833 -10.055065 0 228 -10.055065 -10.055065 24.697617 29.308899 42.321119 2.462833 -10.055065 0 Loop time of 1.50923 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 = -10.055065335 -10.055065335 -10.055065335 Force two-norm initial, final = 0.263967 0.263967 Force max component initial, final = 0.1111 0.1111 Final line search alpha, max atom move = 1.71678e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022591 | 0.022591 | 0.022591 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228 -10.054699 -10.054699 25.609364 29.395806 42.400754 5.0315309 -10.054699 0 229 -10.054699 -10.054699 25.609364 29.395806 42.400754 5.0315309 -10.054699 0 Loop time of 1.50902 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 = -10.0546988517 -10.0546988517 -10.0546988517 Force two-norm initial, final = 0.263317 0.263317 Force max component initial, final = 0.111309 0.111309 Final line search alpha, max atom move = 1.71355e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022416 | 0.0022416 | 0.0022416 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.06268 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229 -10.054209 -10.054209 26.597197 28.072443 43.944834 7.7743133 -10.054209 0 230 -10.054209 -10.054209 26.597197 28.072443 43.944834 7.7743133 -10.054209 0 Loop time of 1.51238 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 = -10.0542090261 -10.0542090261 -10.0542090261 Force two-norm initial, final = 0.263457 0.263457 Force max component initial, final = 0.115363 0.115363 Final line search alpha, max atom move = 1.65335e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4637 | 1.4637 | 1.4637 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022576 | 0.022576 | 0.022576 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9282 ave 9282 max 9282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230 -10.053575 -10.053575 28.086355 26.720947 45.53015 12.007968 -10.053575 0 231 -10.053575 -10.053575 28.086355 26.720947 45.53015 12.007968 -10.053575 0 Loop time of 1.48742 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 = -10.0535750153 -10.0535750153 -10.0535750153 Force two-norm initial, final = 0.263747 0.263747 Force max component initial, final = 0.119525 0.119525 Final line search alpha, max atom move = 1.59578e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4228 | 1.4228 | 1.4228 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020804 | 0.0020804 | 0.0020804 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.06248 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231 -10.052809 -10.052809 29.905319 25.514525 47.087036 17.114395 -10.052809 0 232 -10.052809 -10.052809 29.905319 25.514525 47.087036 17.114395 -10.052809 0 Loop time of 1.49213 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 = -10.0528089637 -10.0528089637 -10.0528089637 Force two-norm initial, final = 0.264717 0.264717 Force max component initial, final = 0.123612 0.123612 Final line search alpha, max atom move = 1.54302e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4642 | 1.4642 | 1.4642 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68638 ave 68638 max 68638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68638 Ave neighs/atom = 591.707 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 : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232 -10.051902 -10.051902 31.899082 24.475122 48.57316 22.648963 -10.051902 0 233 -10.051902 -10.051902 31.899082 24.475122 48.57316 22.648963 -10.051902 0 Loop time of 1.53418 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 = -10.0519019429 -10.0519019429 -10.0519019429 Force two-norm initial, final = 0.266652 0.266652 Force max component initial, final = 0.127513 0.127513 Final line search alpha, max atom move = 1.49581e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4885 | 1.4885 | 1.4885 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.04347 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233 -10.051152 -10.051152 33.688533 23.540049 49.844644 27.680905 -10.051152 0 234 -10.051152 -10.051152 33.688533 23.540049 49.844644 27.680905 -10.051152 0 Loop time of 1.53166 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 = -10.0511523351 -10.0511523351 -10.0511523351 Force two-norm initial, final = 0.269041 0.269041 Force max component initial, final = 0.130851 0.130851 Final line search alpha, max atom move = 1.45765e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5037 | 1.5037 | 1.5037 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234 -10.050552 -10.050552 35.147245 22.806239 50.821027 31.81447 -10.050552 0 235 -10.050552 -10.050552 35.147245 22.806239 50.821027 31.81447 -10.050552 0 Loop time of 1.53474 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 = -10.0505522733 -10.0505522733 -10.0505522733 Force two-norm initial, final = 0.271477 0.271477 Force max component initial, final = 0.133414 0.133414 Final line search alpha, max atom move = 1.42964e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 96.57 Neigh | 0.003638 | 0.003638 | 0.003638 | 0.0 | 0.24 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Other | | 0.005599 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235 -10.05009 -10.05009 36.179487 22.419294 51.54214 34.577027 -10.05009 0 236 -10.05009 -10.05009 36.179487 22.419294 51.54214 34.577027 -10.05009 0 Loop time of 1.50755 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 = -10.0500904099 -10.0500904099 -10.0500904099 Force two-norm initial, final = 0.27349 0.27349 Force max component initial, final = 0.135307 0.135307 Final line search alpha, max atom move = 1.40964e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4756 | 1.4756 | 1.4756 | 0.0 | 97.88 Neigh | 0.0035951 | 0.0035951 | 0.0035951 | 0.0 | 0.24 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.005491 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236 -10.049893 -10.049893 36.620241 22.292334 51.793004 35.775386 -10.049893 0 237 -10.049893 -10.049893 36.620241 22.292334 51.793004 35.775386 -10.049893 0 Loop time of 1.51387 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 = -10.0498925288 -10.0498925288 -10.0498925288 Force two-norm initial, final = 0.274378 0.274378 Force max component initial, final = 0.135966 0.135966 Final line search alpha, max atom move = 1.40282e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4817 | 1.4817 | 1.4817 | 0.0 | 97.88 Neigh | 0.0036941 | 0.0036941 | 0.0036941 | 0.0 | 0.24 Comm | 0.0024822 | 0.0024822 | 0.0024822 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237 -10.050098 -10.050098 36.334057 22.244396 51.590446 35.167329 -10.050098 0 238 -10.050098 -10.050098 36.334057 22.244396 51.590446 35.167329 -10.050098 0 Loop time of 1.51355 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 = -10.0500982095 -10.0500982095 -10.0500982095 Force two-norm initial, final = 0.27374 0.27374 Force max component initial, final = 0.135434 0.135434 Final line search alpha, max atom move = 1.40832e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 95.44 Neigh | 0.0037982 | 0.0037982 | 0.0037982 | 0.0 | 0.25 Comm | 0.002445 | 0.002445 | 0.002445 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.06273 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238 -10.050442 -10.050442 35.536317 22.632439 51.076728 32.899784 -10.050442 0 239 -10.050442 -10.050442 35.536317 22.632439 51.076728 32.899784 -10.050442 0 Loop time of 1.53309 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 = -10.0504418346 -10.0504418346 -10.0504418346 Force two-norm initial, final = 0.272144 0.272144 Force max component initial, final = 0.134085 0.134085 Final line search alpha, max atom move = 1.42249e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 95.24 Neigh | 0.003726 | 0.003726 | 0.003726 | 0.0 | 0.24 Comm | 0.0024526 | 0.0024526 | 0.0024526 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.06669 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239 -10.051065 -10.051065 34.173699 23.210773 50.186569 29.123753 -10.051065 0 240 -10.051065 -10.051065 34.173699 23.210773 50.186569 29.123753 -10.051065 0 Loop time of 1.51239 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 = -10.0510646529 -10.0510646529 -10.0510646529 Force two-norm initial, final = 0.269704 0.269704 Force max component initial, final = 0.131749 0.131749 Final line search alpha, max atom move = 1.44772e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 94.10 Neigh | 0.024019 | 0.024019 | 0.024019 | 0.0 | 1.59 Comm | 0.039205 | 0.039205 | 0.039205 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02591 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240 -10.051926 -10.051926 32.368803 23.922573 48.950085 24.23375 -10.051926 0 241 -10.051926 -10.051926 32.368803 23.922573 48.950085 24.23375 -10.051926 0 Loop time of 1.48855 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 = -10.0519260044 -10.0519260044 -10.0519260044 Force two-norm initial, final = 0.266989 0.266989 Force max component initial, final = 0.128503 0.128503 Final line search alpha, max atom move = 1.48429e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021393 | 0.0021393 | 0.0021393 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -10.052862 -10.052862 30.368782 24.83443 47.494915 18.777 -10.052862 0 242 -10.052862 -10.052862 30.368782 24.83443 47.494915 18.777 -10.052862 0 Loop time of 1.50977 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 = -10.0528624146 -10.0528624146 -10.0528624146 Force two-norm initial, final = 0.264752 0.264752 Force max component initial, final = 0.124683 0.124683 Final line search alpha, max atom move = 1.52976e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4204 | 1.4204 | 1.4204 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.0668 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242 -10.053699 -10.053699 28.452376 25.96413 45.972575 13.420425 -10.053699 0 243 -10.053699 -10.053699 28.452376 25.96413 45.972575 13.420425 -10.053699 0 Loop time of 1.48864 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 = -10.0536989214 -10.0536989214 -10.0536989214 Force two-norm initial, final = 0.263484 0.263484 Force max component initial, final = 0.120686 0.120686 Final line search alpha, max atom move = 1.58042e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4442 | 1.4442 | 1.4442 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.04222 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243 -10.054405 -10.054405 26.801977 27.275796 44.38751 8.7426253 -10.054405 0 244 -10.054405 -10.054405 26.801977 27.275796 44.38751 8.7426253 -10.054405 0 Loop time of 1.51188 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 = -10.0544049534 -10.0544049534 -10.0544049534 Force two-norm initial, final = 0.263024 0.263024 Force max component initial, final = 0.116525 0.116525 Final line search alpha, max atom move = 1.63686e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4264 | 1.4264 | 1.4264 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.06272 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244 -10.055009 -10.055009 25.559211 28.576867 42.775036 5.3257312 -10.055009 0 245 -10.055009 -10.055009 25.559211 28.576867 42.775036 5.3257312 -10.055009 0 Loop time of 1.50982 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 = -10.0550088303 -10.0550088303 -10.0550088303 Force two-norm initial, final = 0.262849 0.262849 Force max component initial, final = 0.112292 0.112292 Final line search alpha, max atom move = 1.69856e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018479 | 0.018479 | 0.018479 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.005441 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245 -10.055282 -10.055282 25.055966 29.972895 41.30589 3.8891139 -10.055282 0 246 -10.055282 -10.055282 25.055966 29.972895 41.30589 3.8891139 -10.055282 0 Loop time of 1.5086 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 = -10.0552821502 -10.0552821502 -10.0552821502 Force two-norm initial, final = 0.262669 0.262669 Force max component initial, final = 0.108435 0.108435 Final line search alpha, max atom move = 1.75897e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246 -10.055004 -10.055004 25.603731 31.447547 40.056771 5.306876 -10.055004 0 247 -10.055004 -10.055004 25.603731 31.447547 40.056771 5.306876 -10.055004 0 Loop time of 1.48907 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 = -10.0550044993 -10.0550044993 -10.0550044993 Force two-norm initial, final = 0.262164 0.262164 Force max component initial, final = 0.105156 0.105156 Final line search alpha, max atom move = 1.81383e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247 -10.054281 -10.054281 27.243069 32.913995 38.986829 9.8283824 -10.054281 0 248 -10.054281 -10.054281 27.243069 32.913995 38.986829 9.8283824 -10.054281 0 Loop time of 1.58426 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 = -10.0542810406 -10.0542810406 -10.0542810406 Force two-norm initial, final = 0.261363 0.261363 Force max component initial, final = 0.102347 0.102347 Final line search alpha, max atom move = 9.31802e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5763 | 1.5763 | 1.5763 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002254 | 0.002254 | 0.002254 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.005698 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248 -10.052916 -10.052916 30.212829 34.264954 38.151818 18.221716 -10.052916 0 249 -10.052916 -10.052916 30.212829 34.264954 38.151818 18.221716 -10.052916 0 Loop time of 1.58366 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 = -10.0529156538 -10.0529156538 -10.0529156538 Force two-norm initial, final = 0.261538 0.261538 Force max component initial, final = 0.100155 0.100155 Final line search alpha, max atom move = 9.52196e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042915 | 0.042915 | 0.042915 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.02614 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249 -10.050895 -10.050895 34.573376 35.468607 37.580972 30.67055 -10.050895 0 250 -10.050895 -10.050895 34.573376 35.468607 37.580972 30.67055 -10.050895 0 Loop time of 1.60407 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 = -10.0508949435 -10.0508949435 -10.0508949435 Force two-norm initial, final = 0.265318 0.265318 Force max component initial, final = 0.0986567 0.0986567 Final line search alpha, max atom move = 9.6666e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 94.41 Neigh | 0.040329 | 0.040329 | 0.040329 | 0.0 | 2.51 Comm | 0.0025315 | 0.0025315 | 0.0025315 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.04672 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250 -10.048193 -10.048193 40.347399 36.361371 37.193517 47.487309 -10.048193 0 251 -10.048193 -10.048193 40.347399 36.361371 37.193517 47.487309 -10.048193 0 Loop time of 1.50807 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 = -10.0481932405 -10.0481932405 -10.0481932405 Force two-norm initial, final = 0.276568 0.276568 Force max component initial, final = 0.124663 0.124663 Final line search alpha, max atom move = 1.53001e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4557 | 1.4557 | 1.4557 | 0.0 | 96.53 Neigh | 0.0038199 | 0.0038199 | 0.0038199 | 0.0 | 0.25 Comm | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251 -10.044767 -10.044767 47.517456 36.865571 37.034156 68.652642 -10.044767 0 252 -10.044767 -10.044767 47.517456 36.865571 37.034156 68.652642 -10.044767 0 Loop time of 1.52805 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 = -10.0447667669 -10.0447667669 -10.0447667669 Force two-norm initial, final = 0.299686 0.299686 Force max component initial, final = 0.180225 0.180225 Final line search alpha, max atom move = 1.05831e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 95.50 Neigh | 0.040513 | 0.040513 | 0.040513 | 0.0 | 2.65 Comm | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252 -10.040817 -10.040817 55.820381 36.737185 37.041215 93.682742 -10.040817 0 253 -10.040817 -10.040817 55.820381 36.737185 37.041215 93.682742 -10.040817 0 Loop time of 1.53535 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 = -10.0408167139 -10.0408167139 -10.0408167139 Force two-norm initial, final = 0.337024 0.337024 Force max component initial, final = 0.245934 0.245934 Final line search alpha, max atom move = 7.75554e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 95.24 Neigh | 0.044519 | 0.044519 | 0.044519 | 0.0 | 2.90 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.005609 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253 -10.036276 -10.036276 65.135888 36.143329 37.18328 122.08105 -10.036276 0 254 -10.036276 -10.036276 65.135888 36.143329 37.18328 122.08105 -10.036276 0 Loop time of 1.55609 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 = -10.0362762212 -10.0362762212 -10.0362762212 Force two-norm initial, final = 0.388982 0.388982 Force max component initial, final = 0.320484 0.320484 Final line search alpha, max atom move = 5.95146e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5075 | 1.5075 | 1.5075 | 0.0 | 96.88 Neigh | 0.0037229 | 0.0037229 | 0.0037229 | 0.0 | 0.24 Comm | 0.0025063 | 0.0025063 | 0.0025063 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.04224 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254 -10.03143 -10.03143 75.017158 34.821508 37.396784 152.83318 -10.03143 0 255 -10.03143 -10.03143 75.017158 34.821508 37.396784 152.83318 -10.03143 0 Loop time of 1.50187 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 = -10.031429598 -10.031429598 -10.031429598 Force two-norm initial, final = 0.452691 0.452691 Force max component initial, final = 0.401214 0.401214 Final line search alpha, max atom move = 4.75394e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4904 | 1.4904 | 1.4904 | 0.0 | 99.23 Neigh | 0.0037222 | 0.0037222 | 0.0037222 | 0.0 | 0.25 Comm | 0.002331 | 0.002331 | 0.002331 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.00539 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255 -10.026497 -10.026497 85.015461 32.96456 37.634633 184.44719 -10.026497 0 256 -10.026497 -10.026497 85.015461 32.96456 37.634633 184.44719 -10.026497 0 Loop time of 1.50028 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 = -10.0264968232 -10.0264968232 -10.0264968232 Force two-norm initial, final = 0.523465 0.523465 Force max component initial, final = 0.484206 0.484206 Final line search alpha, max atom move = 3.93912e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4277 | 1.4277 | 1.4277 | 0.0 | 95.16 Neigh | 0.0037291 | 0.0037291 | 0.0037291 | 0.0 | 0.25 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.0257 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256 -10.021733 -10.021733 94.619471 30.75021 37.911899 215.1963 -10.021733 0 257 -10.021733 -10.021733 94.619471 30.75021 37.911899 215.1963 -10.021733 0 Loop time of 1.52124 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 = -10.0217325637 -10.0217325637 -10.0217325637 Force two-norm initial, final = 0.595707 0.595707 Force max component initial, final = 0.564928 0.564928 Final line search alpha, max atom move = 3.37627e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4527 | 1.4527 | 1.4527 | 0.0 | 95.50 Neigh | 0.019968 | 0.019968 | 0.019968 | 0.0 | 1.31 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257 -10.017297 -10.017297 103.37522 28.450387 38.250486 243.4248 -10.017297 0 258 -10.017297 -10.017297 103.37522 28.450387 38.250486 243.4248 -10.017297 0 Loop time of 1.62205 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 = -10.0172965887 -10.0172965887 -10.0172965887 Force two-norm initial, final = 0.664118 0.664118 Force max component initial, final = 0.639033 0.639033 Final line search alpha, max atom move = 1.49237e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 94.23 Neigh | 0.0037718 | 0.0037718 | 0.0037718 | 0.0 | 0.23 Comm | 0.063668 | 0.063668 | 0.063668 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258 -10.013702 -10.013702 110.57136 26.250092 38.482968 266.98102 -10.013702 0 259 -10.013702 -10.013702 110.57136 26.250092 38.482968 266.98102 -10.013702 0 Loop time of 1.6224 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 = -10.0137015001 -10.0137015001 -10.0137015001 Force two-norm initial, final = 0.72225 0.72225 Force max component initial, final = 0.700872 0.700872 Final line search alpha, max atom move = 1.3607e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4918 | 1.4918 | 1.4918 | 0.0 | 91.95 Neigh | 0.024287 | 0.024287 | 0.024287 | 0.0 | 1.50 Comm | 0.039137 | 0.039137 | 0.039137 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.06708 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259 -10.011115 -10.011115 115.79918 24.375388 38.695254 284.3269 -10.011115 0 260 -10.011115 -10.011115 115.79918 24.375388 38.695254 284.3269 -10.011115 0 Loop time of 1.60212 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 = -10.01111519 -10.01111519 -10.01111519 Force two-norm initial, final = 0.765547 0.765547 Force max component initial, final = 0.746408 0.746408 Final line search alpha, max atom move = 1.27768e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 97.98 Neigh | 0.003767 | 0.003767 | 0.003767 | 0.0 | 0.24 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.005607 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260 -10.009632 -10.009632 118.77364 23.32445 38.801853 294.19463 -10.009632 0 261 -10.009632 -10.009632 118.77364 23.32445 38.801853 294.19463 -10.009632 0 Loop time of 1.60293 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 = -10.0096318089 -10.0096318089 -10.0096318089 Force two-norm initial, final = 0.790351 0.790351 Force max component initial, final = 0.772313 0.772313 Final line search alpha, max atom move = 1.23483e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 94.41 Neigh | 0.0037067 | 0.0037067 | 0.0037067 | 0.0 | 0.23 Comm | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.08331 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261 -10.009341 -10.009341 119.30246 23.179125 38.847384 295.88086 -10.009341 0 262 -10.009341 -10.009341 119.30246 23.179125 38.847384 295.88086 -10.009341 0 Loop time of 1.6026 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 = -10.0093413568 -10.0093413568 -10.0093413568 Force two-norm initial, final = 0.794618 0.794618 Force max component initial, final = 0.776739 0.776739 Final line search alpha, max atom move = 1.22779e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 94.40 Neigh | 0.0037973 | 0.0037973 | 0.0037973 | 0.0 | 0.24 Comm | 0.039253 | 0.039253 | 0.039253 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.04663 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262 -10.010421 -10.010421 117.23006 23.73413 38.798279 289.15778 -10.010421 0 263 -10.010421 -10.010421 117.23006 23.73413 38.798279 289.15778 -10.010421 0 Loop time of 1.60867 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 = -10.0104206595 -10.0104206595 -10.0104206595 Force two-norm initial, final = 0.777667 0.777667 Force max component initial, final = 0.75909 0.75909 Final line search alpha, max atom move = 1.25634e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5968 | 1.5968 | 1.5968 | 0.0 | 99.26 Neigh | 0.0036309 | 0.0036309 | 0.0036309 | 0.0 | 0.23 Comm | 0.0024831 | 0.0024831 | 0.0024831 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.005695 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263 -10.012578 -10.012578 112.86282 25.293606 38.693027 274.60182 -10.012578 0 264 -10.012578 -10.012578 112.86282 25.293606 38.693027 274.60182 -10.012578 0 Loop time of 1.59978 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 = -10.0125782384 -10.0125782384 -10.0125782384 Force two-norm initial, final = 0.741231 0.741231 Force max component initial, final = 0.720878 0.720878 Final line search alpha, max atom move = 1.32293e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 95.69 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.23 Comm | 0.022795 | 0.022795 | 0.022795 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016376 | 0.016376 | 0.016376 | 0.0 | 1.02 Other | | 0.02608 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264 -10.015787 -10.015787 106.40148 27.371271 38.528702 253.30448 -10.015787 0 265 -10.015787 -10.015787 106.40148 27.371271 38.528702 253.30448 -10.015787 0 Loop time of 1.60141 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 = -10.0157872597 -10.0157872597 -10.0157872597 Force two-norm initial, final = 0.688412 0.688412 Force max component initial, final = 0.664969 0.664969 Final line search alpha, max atom move = 1.43416e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5363 | 1.5363 | 1.5363 | 0.0 | 95.94 Neigh | 0.00365 | 0.00365 | 0.00365 | 0.0 | 0.23 Comm | 0.0025058 | 0.0025058 | 0.0025058 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.05886 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265 -10.019939 -10.019939 98.186533 29.676273 38.236104 226.64722 -10.019939 0 266 -10.019939 -10.019939 98.186533 29.676273 38.236104 226.64722 -10.019939 0 Loop time of 1.50802 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 = -10.0199386007 -10.0199386007 -10.0199386007 Force two-norm initial, final = 0.623278 0.623278 Force max component initial, final = 0.594989 0.594989 Final line search alpha, max atom move = 3.20569e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 96.80 Neigh | 0.0036671 | 0.0036671 | 0.0036671 | 0.0 | 0.24 Comm | 0.022775 | 0.022775 | 0.022775 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02182 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266 -10.024528 -10.024528 88.910727 32.004833 37.976299 196.75105 -10.024528 0 267 -10.024528 -10.024528 88.910727 32.004833 37.976299 196.75105 -10.024528 0 Loop time of 1.51248 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 = -10.0245279069 -10.0245279069 -10.0245279069 Force two-norm initial, final = 0.552105 0.552105 Force max component initial, final = 0.516506 0.516506 Final line search alpha, max atom move = 3.69279e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4439 | 1.4439 | 1.4439 | 0.0 | 95.46 Neigh | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 0.24 Comm | 0.043213 | 0.043213 | 0.043213 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267 -10.029384 -10.029384 79.035404 34.05361 37.708426 165.34418 -10.029384 0 268 -10.029384 -10.029384 79.035404 34.05361 37.708426 165.34418 -10.029384 0 Loop time of 1.53285 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 = -10.0293842418 -10.0293842418 -10.0293842418 Force two-norm initial, final = 0.48027 0.48027 Force max component initial, final = 0.434058 0.434058 Final line search alpha, max atom move = 4.39423e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.464 | 1.464 | 1.464 | 0.0 | 95.51 Neigh | 0.044552 | 0.044552 | 0.044552 | 0.0 | 2.91 Comm | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.0218 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268 -10.034232 -10.034232 69.096612 35.665584 37.476411 134.14784 -10.034232 0 269 -10.034232 -10.034232 69.096612 35.665584 37.476411 134.14784 -10.034232 0 Loop time of 1.5348 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 = -10.0342319346 -10.0342319346 -10.0342319346 Force two-norm initial, final = 0.413379 0.413379 Force max component initial, final = 0.352162 0.352162 Final line search alpha, max atom move = 5.41612e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 92.84 Neigh | 0.040431 | 0.040431 | 0.040431 | 0.0 | 2.63 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.04654 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269 -10.038905 -10.038905 59.518642 36.552275 37.284839 104.71881 -10.038905 0 270 -10.038905 -10.038905 59.518642 36.552275 37.284839 104.71881 -10.038905 0 Loop time of 1.51145 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 = -10.0389045529 -10.0389045529 -10.0389045529 Force two-norm initial, final = 0.356402 0.356402 Force max component initial, final = 0.274905 0.274905 Final line search alpha, max atom move = 6.9382e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 96.52 Neigh | 0.0036759 | 0.0036759 | 0.0036759 | 0.0 | 0.24 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270 -10.043026 -10.043026 50.839267 36.904691 37.300481 78.312628 -10.043026 0 271 -10.043026 -10.043026 50.839267 36.904691 37.300481 78.312628 -10.043026 0 Loop time of 1.50628 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 = -10.043026411 -10.043026411 -10.043026411 Force two-norm initial, final = 0.313282 0.313282 Force max component initial, final = 0.205584 0.205584 Final line search alpha, max atom move = 9.27769e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3968 | 1.3968 | 1.3968 | 0.0 | 92.73 Neigh | 0.044568 | 0.044568 | 0.044568 | 0.0 | 2.96 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04208 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271 -10.0467 -10.0467 43.175041 36.501879 37.411472 55.611773 -10.0467 0 272 -10.0467 -10.0467 43.175041 36.501879 37.411472 55.611773 -10.0467 0 Loop time of 1.53321 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 = -10.0467004824 -10.0467004824 -10.0467004824 Force two-norm initial, final = 0.284632 0.284632 Force max component initial, final = 0.145991 0.145991 Final line search alpha, max atom move = 1.30649e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 96.85 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.24 Comm | 0.0023355 | 0.0023355 | 0.0023355 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.04221 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272 -10.049629 -10.049629 36.886911 35.82326 37.720406 37.117069 -10.049629 0 273 -10.049629 -10.049629 36.886911 35.82326 37.720406 37.117069 -10.049629 0 Loop time of 1.6028 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 = -10.0496288154 -10.0496288154 -10.0496288154 Force two-norm initial, final = 0.269203 0.269203 Force max component initial, final = 0.0990227 0.0990227 Final line search alpha, max atom move = 9.63086e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 95.69 Neigh | 0.044477 | 0.044477 | 0.044477 | 0.0 | 2.77 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.005733 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273 -10.051857 -10.051857 32.013339 34.811248 38.241867 22.986903 -10.051857 0 274 -10.051857 -10.051857 32.013339 34.811248 38.241867 22.986903 -10.051857 0 Loop time of 1.59694 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 = -10.0518574946 -10.0518574946 -10.0518574946 Force two-norm initial, final = 0.263011 0.263011 Force max component initial, final = 0.100392 0.100392 Final line search alpha, max atom move = 9.49954e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5685 | 1.5685 | 1.5685 | 0.0 | 98.22 Neigh | 0.019997 | 0.019997 | 0.019997 | 0.0 | 1.25 Comm | 0.0025287 | 0.0025287 | 0.0025287 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.005829 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274 -10.053416 -10.053416 28.549537 33.560193 38.932159 13.15626 -10.053416 0 275 -10.053416 -10.053416 28.549537 33.560193 38.932159 13.15626 -10.053416 0 Loop time of 1.57865 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 = -10.0534155649 -10.0534155649 -10.0534155649 Force two-norm initial, final = 0.261761 0.261761 Force max component initial, final = 0.102204 0.102204 Final line search alpha, max atom move = 9.33111e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5136 | 1.5136 | 1.5136 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.04242 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275 -10.054425 -10.054425 26.369973 32.146226 39.866421 7.0972711 -10.054425 0 276 -10.054425 -10.054425 26.369973 32.146226 39.866421 7.0972711 -10.054425 0 Loop time of 1.56136 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 = -10.0544251069 -10.0544251069 -10.0544251069 Force two-norm initial, final = 0.262278 0.262278 Force max component initial, final = 0.104656 0.104656 Final line search alpha, max atom move = 9.11243e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4922 | 1.4922 | 1.4922 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.04654 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276 -10.054758 -10.054758 25.49702 30.790095 41.021613 4.679352 -10.054758 0 277 -10.054758 -10.054758 25.49702 30.790095 41.021613 4.679352 -10.054758 0 Loop time of 1.50786 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 = -10.0547583866 -10.0547583866 -10.0547583866 Force two-norm initial, final = 0.263025 0.263025 Force max component initial, final = 0.107689 0.107689 Final line search alpha, max atom move = 1.77116e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4839 | 1.4839 | 1.4839 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02176 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277 -10.054702 -10.054702 25.603244 29.411195 42.384859 5.0136776 -10.054702 0 278 -10.054702 -10.054702 25.603244 29.411195 42.384859 5.0136776 -10.054702 0 Loop time of 1.51292 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 = -10.0547016901 -10.0547016901 -10.0547016901 Force two-norm initial, final = 0.263316 0.263316 Force max component initial, final = 0.111268 0.111268 Final line search alpha, max atom move = 1.7142e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.08731 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278 -10.054199 -10.054199 26.786938 29.60934 42.447159 8.3043153 -10.054199 0 279 -10.054199 -10.054199 26.786938 29.60934 42.447159 8.3043153 -10.054199 0 Loop time of 1.51069 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 = -10.054198667 -10.054198667 -10.054198667 Force two-norm initial, final = 0.262779 0.262779 Force max component initial, final = 0.111431 0.111431 Final line search alpha, max atom move = 1.71168e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5029 | 1.5029 | 1.5029 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021985 | 0.0021985 | 0.0021985 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.00556 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68654 ave 68654 max 68654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68654 Ave neighs/atom = 591.845 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279 -10.053584 -10.053584 28.066348 28.280861 43.966025 11.952159 -10.053584 0 280 -10.053584 -10.053584 28.066348 28.280861 43.966025 11.952159 -10.053584 0 Loop time of 1.48668 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 = -10.0535835597 -10.0535835597 -10.0535835597 Force two-norm initial, final = 0.263042 0.263042 Force max component initial, final = 0.115419 0.115419 Final line search alpha, max atom move = 1.65255e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4179 | 1.4179 | 1.4179 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.06661 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9282 ave 9282 max 9282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 -10.052788 -10.052788 29.866875 26.954904 45.563442 17.082278 -10.052788 0 281 -10.052788 -10.052788 29.866875 26.954904 45.563442 17.082278 -10.052788 0 Loop time of 1.5053 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 = -10.0527876839 -10.0527876839 -10.0527876839 Force two-norm initial, final = 0.263884 0.263884 Force max component initial, final = 0.119612 0.119612 Final line search alpha, max atom move = 1.59461e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020723 | 0.0020723 | 0.0020723 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.06261 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281 -10.051827 -10.051827 32.009948 25.724004 47.143525 23.162315 -10.051827 0 282 -10.051827 -10.051827 32.009948 25.724004 47.143525 23.162315 -10.051827 0 Loop time of 1.51448 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 = -10.0518267229 -10.0518267229 -10.0518267229 Force two-norm initial, final = 0.26581 0.26581 Force max component initial, final = 0.12376 0.12376 Final line search alpha, max atom move = 1.54117e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4904 | 1.4904 | 1.4904 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021286 | 0.0021286 | 0.0021286 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.02186 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282 -10.050815 -10.050815 34.241049 24.646805 48.642727 29.433616 -10.050815 0 283 -10.050815 -10.050815 34.241049 24.646805 48.642727 29.433616 -10.050815 0 Loop time of 1.53288 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 = -10.0508153678 -10.0508153678 -10.0508153678 Force two-norm initial, final = 0.268879 0.268879 Force max component initial, final = 0.127696 0.127696 Final line search alpha, max atom move = 1.49367e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4315 | 1.4315 | 1.4315 | 0.0 | 93.39 Neigh | 0.040395 | 0.040395 | 0.040395 | 0.0 | 2.64 Comm | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.05849 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283 -10.049948 -10.049948 36.254101 23.683426 49.929077 35.149799 -10.049948 0 284 -10.049948 -10.049948 36.254101 23.683426 49.929077 35.149799 -10.049948 0 Loop time of 1.512 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 = -10.049948446 -10.049948446 -10.049948446 Force two-norm initial, final = 0.272509 0.272509 Force max component initial, final = 0.131073 0.131073 Final line search alpha, max atom move = 1.45518e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.484 | 1.484 | 1.484 | 0.0 | 98.15 Neigh | 0.0036821 | 0.0036821 | 0.0036821 | 0.0 | 0.24 Comm | 0.0024166 | 0.0024166 | 0.0024166 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.02184 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284 -10.049273 -10.049273 37.875128 22.897281 50.898208 39.829895 -10.049273 0 285 -10.049273 -10.049273 37.875128 22.897281 50.898208 39.829895 -10.049273 0 Loop time of 1.51195 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 = -10.0492729638 -10.0492729638 -10.0492729638 Force two-norm initial, final = 0.276034 0.276034 Force max component initial, final = 0.133617 0.133617 Final line search alpha, max atom move = 1.42748e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 96.54 Neigh | 0.0037003 | 0.0037003 | 0.0037003 | 0.0 | 0.24 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285 -10.048794 -10.048794 38.990541 22.473767 51.571983 42.925872 -10.048794 0 286 -10.048794 -10.048794 38.990541 22.473767 51.571983 42.925872 -10.048794 0 Loop time of 1.531 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 = -10.048794457 -10.048794457 -10.048794457 Force two-norm initial, final = 0.278736 0.278736 Force max component initial, final = 0.135386 0.135386 Final line search alpha, max atom move = 1.40883e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4661 | 1.4661 | 1.4661 | 0.0 | 95.76 Neigh | 0.040502 | 0.040502 | 0.040502 | 0.0 | 2.65 Comm | 0.0024269 | 0.0024269 | 0.0024269 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02188 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 -10.048532 -10.048532 39.512872 22.325855 51.887812 44.324949 -10.048532 0 287 -10.048532 -10.048532 39.512872 22.325855 51.887812 44.324949 -10.048532 0 Loop time of 1.52816 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 = -10.0485321155 -10.0485321155 -10.0485321155 Force two-norm initial, final = 0.280096 0.280096 Force max component initial, final = 0.136215 0.136215 Final line search alpha, max atom move = 1.40025e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 95.51 Neigh | 0.024057 | 0.024057 | 0.024057 | 0.0 | 1.57 Comm | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287 -10.048706 -10.048706 39.243808 22.301508 51.741758 43.688157 -10.048706 0 288 -10.048706 -10.048706 39.243808 22.301508 51.741758 43.688157 -10.048706 0 Loop time of 1.53138 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 = -10.048705599 -10.048705599 -10.048705599 Force two-norm initial, final = 0.279406 0.279406 Force max component initial, final = 0.135831 0.135831 Final line search alpha, max atom move = 1.4042e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3807 | 1.3807 | 1.3807 | 0.0 | 90.16 Neigh | 0.044566 | 0.044566 | 0.044566 | 0.0 | 2.91 Comm | 0.059664 | 0.059664 | 0.059664 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.04642 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288 -10.049166 -10.049166 38.309791 22.612115 51.198112 41.119146 -10.049166 0 289 -10.049166 -10.049166 38.309791 22.612115 51.198112 41.119146 -10.049166 0 Loop time of 1.53417 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 = -10.0491662352 -10.0491662352 -10.0491662352 Force two-norm initial, final = 0.277039 0.277039 Force max component initial, final = 0.134404 0.134404 Final line search alpha, max atom move = 1.41912e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4655 | 1.4655 | 1.4655 | 0.0 | 95.53 Neigh | 0.003684 | 0.003684 | 0.003684 | 0.0 | 0.24 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289 -10.049818 -10.049818 36.840051 23.318482 50.230647 36.971023 -10.049818 0 290 -10.049818 -10.049818 36.840051 23.318482 50.230647 36.971023 -10.049818 0 Loop time of 1.53474 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 = -10.0498183934 -10.0498183934 -10.0498183934 Force two-norm initial, final = 0.273607 0.273607 Force max component initial, final = 0.131864 0.131864 Final line search alpha, max atom move = 1.44645e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 97.90 Neigh | 0.00383 | 0.00383 | 0.00383 | 0.0 | 0.25 Comm | 0.0024335 | 0.0024335 | 0.0024335 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290 -10.050776 -10.050776 34.843192 24.054042 49.048833 31.426701 -10.050776 0 291 -10.050776 -10.050776 34.843192 24.054042 49.048833 31.426701 -10.050776 0 Loop time of 1.53535 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 = -10.050776003 -10.050776003 -10.050776003 Force two-norm initial, final = 0.269692 0.269692 Force max component initial, final = 0.128762 0.128762 Final line search alpha, max atom move = 1.4813e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 95.78 Neigh | 0.040558 | 0.040558 | 0.040558 | 0.0 | 2.64 Comm | 0.0023835 | 0.0023835 | 0.0023835 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.02175 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291 -10.051809 -10.051809 32.622261 25.024637 47.604453 25.237693 -10.051809 0 292 -10.051809 -10.051809 32.622261 25.024637 47.604453 25.237693 -10.051809 0 Loop time of 1.51057 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 = -10.0518086886 -10.0518086886 -10.0518086886 Force two-norm initial, final = 0.266266 0.266266 Force max component initial, final = 0.12497 0.12497 Final line search alpha, max atom move = 1.52624e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.503 | 1.503 | 1.503 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.005383 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292 -10.052837 -10.052837 30.388763 26.163397 46.036736 18.966156 -10.052837 0 293 -10.052837 -10.052837 30.388763 26.163397 46.036736 18.966156 -10.052837 0 Loop time of 1.51028 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 = -10.0528369522 -10.0528369522 -10.0528369522 Force two-norm initial, final = 0.26388 0.26388 Force max component initial, final = 0.120855 0.120855 Final line search alpha, max atom move = 1.57822e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Other | | 0.0462 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293 -10.053726 -10.053726 28.40991 27.463305 44.441754 13.324671 -10.053726 0 294 -10.053726 -10.053726 28.40991 27.463305 44.441754 13.324671 -10.053726 0 Loop time of 1.5074 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 = -10.0537259897 -10.0537259897 -10.0537259897 Force two-norm initial, final = 0.262704 0.262704 Force max component initial, final = 0.116667 0.116667 Final line search alpha, max atom move = 1.63486e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021205 | 0.0021205 | 0.0021205 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294 -10.0544 -10.0544 26.911096 28.785798 42.887452 9.0600394 -10.0544 0 295 -10.0544 -10.0544 26.911096 28.785798 42.887452 9.0600394 -10.0544 0 Loop time of 1.50403 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 = -10.0544004744 -10.0544004744 -10.0544004744 Force two-norm initial, final = 0.262347 0.262347 Force max component initial, final = 0.112587 0.112587 Final line search alpha, max atom move = 1.69411e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.005513 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295 -10.054807 -10.054807 26.094682 30.154043 41.446624 6.6833795 -10.054807 0 296 -10.054807 -10.054807 26.094682 30.154043 41.446624 6.6833795 -10.054807 0 Loop time of 1.52518 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 = -10.0548070596 -10.0548070596 -10.0548070596 Force two-norm initial, final = 0.262233 0.262233 Force max component initial, final = 0.108805 0.108805 Final line search alpha, max atom move = 1.753e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296 -10.054743 -10.054743 26.261018 31.533551 40.163786 7.0857189 -10.054743 0 297 -10.054743 -10.054743 26.261018 31.533551 40.163786 7.0857189 -10.054743 0 Loop time of 1.51003 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 = -10.0547434309 -10.0547434309 -10.0547434309 Force two-norm initial, final = 0.261907 0.261907 Force max component initial, final = 0.105437 0.105437 Final line search alpha, max atom move = 1.80899e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4453 | 1.4453 | 1.4453 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018406 | 0.018406 | 0.018406 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68638 ave 68638 max 68638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68638 Ave neighs/atom = 591.707 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297 -10.054099 -10.054099 27.616774 32.928885 39.172886 10.748551 -10.054099 0 298 -10.054099 -10.054099 27.616774 32.928885 39.172886 10.748551 -10.054099 0 Loop time of 1.6062 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 = -10.0540986703 -10.0540986703 -10.0540986703 Force two-norm initial, final = 0.261475 0.261475 Force max component initial, final = 0.102836 0.102836 Final line search alpha, max atom move = 9.27376e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5245 | 1.5245 | 1.5245 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002291 | 0.002291 | 0.002291 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.0793 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298 -10.052874 -10.052874 30.251073 34.258093 38.38447 18.110655 -10.052874 0 299 -10.052874 -10.052874 30.251073 34.258093 38.38447 18.110655 -10.052874 0 Loop time of 1.58431 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 = -10.0528739862 -10.0528739862 -10.0528739862 Force two-norm initial, final = 0.261769 0.261769 Force max component initial, final = 0.100766 0.100766 Final line search alpha, max atom move = 9.46425e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.005752 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299 -10.051078 -10.051078 34.2074 35.301083 37.823727 29.497389 -10.051078 0 300 -10.051078 -10.051078 34.2074 35.301083 37.823727 29.497389 -10.051078 0 Loop time of 1.59943 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 = -10.0510782324 -10.0510782324 -10.0510782324 Force two-norm initial, final = 0.26492 0.26492 Force max component initial, final = 0.0992939 0.0992939 Final line search alpha, max atom move = 9.60456e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.51 | 1.51 | 1.51 | 0.0 | 94.41 Neigh | 0.0037377 | 0.0037377 | 0.0037377 | 0.0 | 0.23 Comm | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.08316 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300 -10.04849 -10.04849 39.657849 36.132958 37.53616 45.30443 -10.04849 0 301 -10.04849 -10.04849 39.657849 36.132958 37.53616 45.30443 -10.04849 0 Loop time of 1.53992 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 = -10.0484896858 -10.0484896858 -10.0484896858 Force two-norm initial, final = 0.274914 0.274914 Force max component initial, final = 0.118932 0.118932 Final line search alpha, max atom move = 1.60373e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4546 | 1.4546 | 1.4546 | 0.0 | 94.46 Neigh | 0.040467 | 0.040467 | 0.040467 | 0.0 | 2.63 Comm | 0.0024247 | 0.0024247 | 0.0024247 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.04231 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301 -10.045324 -10.045324 46.387935 36.473123 37.458128 65.232554 -10.045324 0 302 -10.045324 -10.045324 46.387935 36.473123 37.458128 65.232554 -10.045324 0 Loop time of 1.55474 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 = -10.0453240154 -10.0453240154 -10.0453240154 Force two-norm initial, final = 0.295418 0.295418 Force max component initial, final = 0.171247 0.171247 Final line search alpha, max atom move = 1.1138e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 95.56 Neigh | 0.024224 | 0.024224 | 0.024224 | 0.0 | 1.56 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.02187 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302 -10.041542 -10.041542 54.319044 36.369015 37.513846 89.074271 -10.041542 0 303 -10.041542 -10.041542 54.319044 36.369015 37.513846 89.074271 -10.041542 0 Loop time of 1.5398 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 = -10.0415423101 -10.0415423101 -10.0415423101 Force two-norm initial, final = 0.329513 0.329513 Force max component initial, final = 0.233836 0.233836 Final line search alpha, max atom move = 8.15679e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4665 | 1.4665 | 1.4665 | 0.0 | 95.24 Neigh | 0.024226 | 0.024226 | 0.024226 | 0.0 | 1.57 Comm | 0.0025005 | 0.0025005 | 0.0025005 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.04647 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303 -10.037213 -10.037213 63.23065 35.760222 37.743064 116.18866 -10.037213 0 304 -10.037213 -10.037213 63.23065 35.760222 37.743064 116.18866 -10.037213 0 Loop time of 1.53798 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 = -10.0372133993 -10.0372133993 -10.0372133993 Force two-norm initial, final = 0.377595 0.377595 Force max component initial, final = 0.305016 0.305016 Final line search alpha, max atom move = 6.25328e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5263 | 1.5263 | 1.5263 | 0.0 | 99.24 Neigh | 0.003701 | 0.003701 | 0.003701 | 0.0 | 0.24 Comm | 0.0024817 | 0.0024817 | 0.0024817 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.005481 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304 -10.0326 -10.0326 72.697575 34.47303 38.048134 145.57156 -10.0326 0 305 -10.0326 -10.0326 72.697575 34.47303 38.048134 145.57156 -10.0326 0 Loop time of 1.51285 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 = -10.032599505 -10.032599505 -10.032599505 Force two-norm initial, final = 0.437126 0.437126 Force max component initial, final = 0.382151 0.382151 Final line search alpha, max atom move = 4.99109e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 96.80 Neigh | 0.0037501 | 0.0037501 | 0.0037501 | 0.0 | 0.25 Comm | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.04222 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305 -10.027814 -10.027814 82.358462 32.655141 38.418215 176.00203 -10.027814 0 306 -10.027814 -10.027814 82.358462 32.655141 38.418215 176.00203 -10.027814 0 Loop time of 1.5124 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 = -10.0278144037 -10.0278144037 -10.0278144037 Force two-norm initial, final = 0.504209 0.504209 Force max component initial, final = 0.462036 0.462036 Final line search alpha, max atom move = 4.12814e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4395 | 1.4395 | 1.4395 | 0.0 | 95.18 Neigh | 0.003731 | 0.003731 | 0.003731 | 0.0 | 0.25 Comm | 0.022864 | 0.022864 | 0.022864 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306 -10.023168 -10.023168 91.667681 30.515575 38.874692 205.61278 -10.023168 0 307 -10.023168 -10.023168 91.667681 30.515575 38.874692 205.61278 -10.023168 0 Loop time of 1.53495 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 = -10.0231680514 -10.0231680514 -10.0231680514 Force two-norm initial, final = 0.573034 0.573034 Force max component initial, final = 0.53977 0.53977 Final line search alpha, max atom move = 3.53363e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 96.57 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.24 Comm | 0.002423 | 0.002423 | 0.002423 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.04642 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307 -10.018966 -10.018966 100.0684 28.249527 39.246478 232.7092 -10.018966 0 308 -10.018966 -10.018966 100.0684 28.249527 39.246478 232.7092 -10.018966 0 Loop time of 1.58162 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 = -10.0189664516 -10.0189664516 -10.0189664516 Force two-norm initial, final = 0.638087 0.638087 Force max component initial, final = 0.610903 0.610903 Final line search alpha, max atom move = 1.56109e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5125 | 1.5125 | 1.5125 | 0.0 | 95.63 Neigh | 0.003756 | 0.003756 | 0.003756 | 0.0 | 0.24 Comm | 0.0024874 | 0.0024874 | 0.0024874 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.06285 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308 -10.015438 -10.015438 107.07439 26.108533 39.635549 255.4791 -10.015438 0 309 -10.015438 -10.015438 107.07439 26.108533 39.635549 255.4791 -10.015438 0 Loop time of 1.60794 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 = -10.0154376977 -10.0154376977 -10.0154376977 Force two-norm initial, final = 0.693919 0.693919 Force max component initial, final = 0.670678 0.670678 Final line search alpha, max atom move = 1.42196e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5754 | 1.5754 | 1.5754 | 0.0 | 97.98 Neigh | 0.0037408 | 0.0037408 | 0.0037408 | 0.0 | 0.23 Comm | 0.002528 | 0.002528 | 0.002528 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.02622 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309 -10.012959 -10.012959 112.12471 24.308064 39.862327 272.20375 -10.012959 0 310 -10.012959 -10.012959 112.12471 24.308064 39.862327 272.20375 -10.012959 0 Loop time of 1.58484 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 = -10.0129591597 -10.0129591597 -10.0129591597 Force two-norm initial, final = 0.735401 0.735401 Force max component initial, final = 0.714583 0.714583 Final line search alpha, max atom move = 1.33459e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4955 | 1.4955 | 1.4955 | 0.0 | 94.36 Neigh | 0.003777 | 0.003777 | 0.003777 | 0.0 | 0.24 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.06682 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310 -10.01146 -10.01146 115.06511 23.308263 40.067624 281.81945 -10.01146 0 311 -10.01146 -10.01146 115.06511 23.308263 40.067624 281.81945 -10.01146 0 Loop time of 1.6041 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 = -10.0114602729 -10.0114602729 -10.0114602729 Force two-norm initial, final = 0.759473 0.759473 Force max component initial, final = 0.739826 0.739826 Final line search alpha, max atom move = 1.28905e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5715 | 1.5715 | 1.5715 | 0.0 | 97.97 Neigh | 0.0038228 | 0.0038228 | 0.0038228 | 0.0 | 0.24 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.005873 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311 -10.011186 -10.011186 115.58773 23.149434 40.102786 283.51096 -10.011186 0 312 -10.011186 -10.011186 115.58773 23.149434 40.102786 283.51096 -10.011186 0 Loop time of 1.60172 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 = -10.0111861499 -10.0111861499 -10.0111861499 Force two-norm initial, final = 0.763724 0.763724 Force max component initial, final = 0.744266 0.744266 Final line search alpha, max atom move = 1.28136e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5693 | 1.5693 | 1.5693 | 0.0 | 97.97 Neigh | 0.024104 | 0.024104 | 0.024104 | 0.0 | 1.50 Comm | 0.0025337 | 0.0025337 | 0.0025337 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.005744 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312 -10.012215 -10.012215 113.61186 23.729887 39.98931 277.11638 -10.012215 0 313 -10.012215 -10.012215 113.61186 23.729887 39.98931 277.11638 -10.012215 0 Loop time of 1.60511 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 = -10.0122146998 -10.0122146998 -10.0122146998 Force two-norm initial, final = 0.747678 0.747678 Force max component initial, final = 0.727479 0.727479 Final line search alpha, max atom move = 1.31093e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 94.68 Neigh | 0.0036829 | 0.0036829 | 0.0036829 | 0.0 | 0.23 Comm | 0.039233 | 0.039233 | 0.039233 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04243 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68414 ave 68414 max 68414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68414 Ave neighs/atom = 589.776 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 : 313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313 -10.014336 -10.014336 109.37783 25.144835 39.808674 263.17998 -10.014336 0 314 -10.014336 -10.014336 109.37783 25.144835 39.808674 263.17998 -10.014336 0 Loop time of 1.60488 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 = -10.0143364309 -10.0143364309 -10.0143364309 Force two-norm initial, final = 0.712958 0.712958 Force max component initial, final = 0.690894 0.690894 Final line search alpha, max atom move = 1.38035e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 94.15 Neigh | 0.00367 | 0.00367 | 0.00367 | 0.0 | 0.23 Comm | 0.0025802 | 0.0025802 | 0.0025802 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.08754 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314 -10.017454 -10.017454 103.13364 27.152195 39.52759 242.72114 -10.017454 0 315 -10.017454 -10.017454 103.13364 27.152195 39.52759 242.72114 -10.017454 0 Loop time of 1.60234 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 = -10.0174543937 -10.0174543937 -10.0174543937 Force two-norm initial, final = 0.662517 0.662517 Force max component initial, final = 0.637186 0.637186 Final line search alpha, max atom move = 1.4967e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 94.68 Neigh | 0.040294 | 0.040294 | 0.040294 | 0.0 | 2.51 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.02199 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315 -10.021427 -10.021427 95.236407 29.38205 39.141325 217.18585 -10.021427 0 316 -10.021427 -10.021427 95.236407 29.38205 39.141325 217.18585 -10.021427 0 Loop time of 1.53351 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 = -10.0214270967 -10.0214270967 -10.0214270967 Force two-norm initial, final = 0.600587 0.600587 Force max component initial, final = 0.570151 0.570151 Final line search alpha, max atom move = 3.34534e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4241 | 1.4241 | 1.4241 | 0.0 | 92.86 Neigh | 0.044533 | 0.044533 | 0.044533 | 0.0 | 2.90 Comm | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.06253 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316 -10.025838 -10.025838 86.303044 31.634511 38.803782 188.47084 -10.025838 0 317 -10.025838 -10.025838 86.303044 31.634511 38.803782 188.47084 -10.025838 0 Loop time of 1.53413 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 = -10.0258380764 -10.0258380764 -10.0258380764 Force two-norm initial, final = 0.532876 0.532876 Force max component initial, final = 0.494769 0.494769 Final line search alpha, max atom move = 3.85503e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 95.26 Neigh | 0.044447 | 0.044447 | 0.044447 | 0.0 | 2.90 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.005422 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317 -10.030507 -10.030507 76.793076 33.701232 38.414885 158.26311 -10.030507 0 318 -10.030507 -10.030507 76.793076 33.701232 38.414885 158.26311 -10.030507 0 Loop time of 1.52896 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 = -10.0305072574 -10.0305072574 -10.0305072574 Force two-norm initial, final = 0.464664 0.464664 Force max component initial, final = 0.415469 0.415469 Final line search alpha, max atom move = 4.59084e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 96.83 Neigh | 0.024207 | 0.024207 | 0.024207 | 0.0 | 1.58 Comm | 0.0023732 | 0.0023732 | 0.0023732 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02185 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318 -10.035166 -10.035166 67.229335 35.259186 38.076374 128.35244 -10.035166 0 319 -10.035166 -10.035166 67.229335 35.259186 38.076374 128.35244 -10.035166 0 Loop time of 1.52539 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 = -10.0351660548 -10.0351660548 -10.0351660548 Force two-norm initial, final = 0.401622 0.401622 Force max component initial, final = 0.336948 0.336948 Final line search alpha, max atom move = 5.66067e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4568 | 1.4568 | 1.4568 | 0.0 | 95.50 Neigh | 0.024036 | 0.024036 | 0.024036 | 0.0 | 1.58 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319 -10.039603 -10.039603 58.06382 36.174541 37.811049 100.20587 -10.039603 0 320 -10.039603 -10.039603 58.06382 36.174541 37.811049 100.20587 -10.039603 0 Loop time of 1.53184 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 = -10.0396034525 -10.0396034525 -10.0396034525 Force two-norm initial, final = 0.348467 0.348467 Force max component initial, final = 0.263058 0.263058 Final line search alpha, max atom move = 7.25068e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5201 | 1.5201 | 1.5201 | 0.0 | 99.23 Neigh | 0.00368 | 0.00368 | 0.00368 | 0.0 | 0.24 Comm | 0.0024772 | 0.0024772 | 0.0024772 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.005547 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320 -10.043575 -10.043575 49.729654 36.573205 37.686469 74.929287 -10.043575 0 321 -10.043575 -10.043575 49.729654 36.573205 37.686469 74.929287 -10.043575 0 Loop time of 1.52971 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 = -10.0435753823 -10.0435753823 -10.0435753823 Force two-norm initial, final = 0.308502 0.308502 Force max component initial, final = 0.196703 0.196703 Final line search alpha, max atom move = 9.69661e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 96.58 Neigh | 0.024034 | 0.024034 | 0.024034 | 0.0 | 1.57 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Other | | 0.005507 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321 -10.047059 -10.047059 42.43659 36.232693 37.749576 53.327502 -10.047059 0 322 -10.047059 -10.047059 42.43659 36.232693 37.749576 53.327502 -10.047059 0 Loop time of 1.53297 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 = -10.047059177 -10.047059177 -10.047059177 Force two-norm initial, final = 0.28241 0.28241 Force max component initial, final = 0.139994 0.139994 Final line search alpha, max atom move = 1.36245e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 93.91 Neigh | 0.024064 | 0.024064 | 0.024064 | 0.0 | 1.57 Comm | 0.043174 | 0.043174 | 0.043174 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322 -10.049806 -10.049806 36.506931 35.680744 37.977907 35.862141 -10.049806 0 323 -10.049806 -10.049806 36.506931 35.680744 37.977907 35.862141 -10.049806 0 Loop time of 1.58256 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 = -10.0498064563 -10.0498064563 -10.0498064563 Force two-norm initial, final = 0.2686 0.2686 Force max component initial, final = 0.0996987 0.0996987 Final line search alpha, max atom move = 9.56556e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5381 | 1.5381 | 1.5381 | 0.0 | 97.19 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.23 Comm | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.03835 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323 -10.051902 -10.051902 31.95003 34.73895 38.391671 22.719468 -10.051902 0 324 -10.051902 -10.051902 31.95003 34.73895 38.391671 22.719468 -10.051902 0 Loop time of 1.57649 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 = -10.0519019184 -10.0519019184 -10.0519019184 Force two-norm initial, final = 0.26305 0.26305 Force max component initial, final = 0.100785 0.100785 Final line search alpha, max atom move = 9.46247e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4912 | 1.4912 | 1.4912 | 0.0 | 94.59 Neigh | 0.003721 | 0.003721 | 0.003721 | 0.0 | 0.24 Comm | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.0791 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324 -10.053332 -10.053332 28.794303 33.585184 39.075224 13.722501 -10.053332 0 325 -10.053332 -10.053332 28.794303 33.585184 39.075224 13.722501 -10.053332 0 Loop time of 1.58365 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 = -10.0533322672 -10.0533322672 -10.0533322672 Force two-norm initial, final = 0.261889 0.261889 Force max component initial, final = 0.102579 0.102579 Final line search alpha, max atom move = 9.29694e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5143 | 1.5143 | 1.5143 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043044 | 0.043044 | 0.043044 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Other | | 0.02623 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325 -10.054177 -10.054177 26.94793 32.247982 39.940826 8.6549813 -10.054177 0 326 -10.054177 -10.054177 26.94793 32.247982 39.940826 8.6549813 -10.054177 0 Loop time of 1.59977 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 = -10.054176652 -10.054176652 -10.054176652 Force two-norm initial, final = 0.262162 0.262162 Force max component initial, final = 0.104852 0.104852 Final line search alpha, max atom move = 9.09546e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4487 | 1.4487 | 1.4487 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043064 | 0.043064 | 0.043064 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.00 Other | | 0.1079 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326 -10.054424 -10.054424 26.344641 30.945159 41.079841 7.0089224 -10.054424 0 327 -10.054424 -10.054424 26.344641 30.945159 41.079841 7.0089224 -10.054424 0 Loop time of 1.48255 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 = -10.0544243874 -10.0544243874 -10.0544243874 Force two-norm initial, final = 0.262605 0.262605 Force max component initial, final = 0.107842 0.107842 Final line search alpha, max atom move = 1.76865e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4748 | 1.4748 | 1.4748 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.005496 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327 -10.054203 -10.054203 26.777448 29.624351 42.431406 8.2765867 -10.054203 0 328 -10.054203 -10.054203 26.777448 29.624351 42.431406 8.2765867 -10.054203 0 Loop time of 1.50694 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 = -10.054203086 -10.054203086 -10.054203086 Force two-norm initial, final = 0.262778 0.262778 Force max component initial, final = 0.11139 0.11139 Final line search alpha, max atom move = 1.71232e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4993 | 1.4993 | 1.4993 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.005429 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328 -10.053548 -10.053548 28.235906 29.870146 42.512603 12.324967 -10.053548 0 329 -10.053548 -10.053548 28.235906 29.870146 42.512603 12.324967 -10.053548 0 Loop time of 1.48822 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 = -10.0535477627 -10.0535477627 -10.0535477627 Force two-norm initial, final = 0.262553 0.262553 Force max component initial, final = 0.111603 0.111603 Final line search alpha, max atom move = 1.70905e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021403 | 0.0021403 | 0.0021403 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.005465 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329 -10.052797 -10.052797 29.854434 28.546516 44.005604 17.011183 -10.052797 0 330 -10.052797 -10.052797 29.854434 28.546516 44.005604 17.011183 -10.052797 0 Loop time of 1.50967 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 = -10.0527972357 -10.0527972357 -10.0527972357 Force two-norm initial, final = 0.26321 0.26321 Force max component initial, final = 0.115522 0.115522 Final line search alpha, max atom move = 1.65106e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022247 | 0.0022247 | 0.0022247 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04636 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330 -10.05177 -10.05177 32.057402 27.274421 45.611176 23.286609 -10.05177 0 331 -10.05177 -10.05177 32.057402 27.274421 45.611176 23.286609 -10.05177 0 Loop time of 1.49208 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 = -10.0517701821 -10.0517701821 -10.0517701821 Force two-norm initial, final = 0.26506 0.26506 Force max component initial, final = 0.119737 0.119737 Final line search alpha, max atom move = 1.59294e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4844 | 1.4844 | 1.4844 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021803 | 0.0021803 | 0.0021803 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.005478 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331 -10.050685 -10.050685 34.506532 25.975546 47.140186 30.403863 -10.050685 0 332 -10.050685 -10.050685 34.506532 25.975546 47.140186 30.403863 -10.050685 0 Loop time of 1.53243 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 = -10.0506850096 -10.0506850096 -10.0506850096 Force two-norm initial, final = 0.268292 0.268292 Force max component initial, final = 0.123751 0.123751 Final line search alpha, max atom move = 1.54128e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 95.26 Neigh | 0.0036628 | 0.0036628 | 0.0036628 | 0.0 | 0.24 Comm | 0.04311 | 0.04311 | 0.04311 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68582 ave 68582 max 68582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68582 Ave neighs/atom = 591.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332 -10.049543 -10.049543 37.02708 24.845195 48.616351 37.619693 -10.049543 0 333 -10.049543 -10.049543 37.02708 24.845195 48.616351 37.619693 -10.049543 0 Loop time of 1.50486 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 = -10.0495432001 -10.0495432001 -10.0495432001 Force two-norm initial, final = 0.273011 0.273011 Force max component initial, final = 0.127626 0.127626 Final line search alpha, max atom move = 1.49448e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4364 | 1.4364 | 1.4364 | 0.0 | 95.45 Neigh | 0.0036361 | 0.0036361 | 0.0036361 | 0.0 | 0.24 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.04193 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333 -10.048517 -10.048517 39.322883 23.835275 49.946944 44.186429 -10.048517 0 334 -10.048517 -10.048517 39.322883 23.835275 49.946944 44.186429 -10.048517 0 Loop time of 1.52562 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 = -10.0485172889 -10.0485172889 -10.0485172889 Force two-norm initial, final = 0.278462 0.278462 Force max component initial, final = 0.13112 0.13112 Final line search alpha, max atom move = 1.45466e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.453 | 1.453 | 1.453 | 0.0 | 95.24 Neigh | 0.044489 | 0.044489 | 0.044489 | 0.0 | 2.92 Comm | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334 -10.04769 -10.04769 41.186053 23.027394 50.961532 49.569232 -10.04769 0 335 -10.04769 -10.04769 41.186053 23.027394 50.961532 49.569232 -10.04769 0 Loop time of 1.53403 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 = -10.0476896938 -10.0476896938 -10.0476896938 Force two-norm initial, final = 0.283654 0.283654 Force max component initial, final = 0.133783 0.133783 Final line search alpha, max atom move = 1.4257e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.506 | 1.506 | 1.506 | 0.0 | 98.17 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.24 Comm | 0.0025017 | 0.0025017 | 0.0025017 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.02184 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335 -10.047123 -10.047123 42.453537 22.585691 51.667476 53.107443 -10.047123 0 336 -10.047123 -10.047123 42.453537 22.585691 51.667476 53.107443 -10.047123 0 Loop time of 1.53715 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 = -10.0471229803 -10.0471229803 -10.0471229803 Force two-norm initial, final = 0.287488 0.287488 Force max component initial, final = 0.139416 0.139416 Final line search alpha, max atom move = 1.36809e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 95.26 Neigh | 0.023968 | 0.023968 | 0.023968 | 0.0 | 1.56 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02591 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336 -10.046908 -10.046908 42.978652 22.343272 51.916818 54.675866 -10.046908 0 337 -10.046908 -10.046908 42.978652 22.343272 51.916818 54.675866 -10.046908 0 Loop time of 1.53156 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 = -10.0469083189 -10.0469083189 -10.0469083189 Force two-norm initial, final = 0.289188 0.289188 Force max component initial, final = 0.143534 0.143534 Final line search alpha, max atom move = 1.32885e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 92.85 Neigh | 0.040522 | 0.040522 | 0.040522 | 0.0 | 2.65 Comm | 0.0024052 | 0.0024052 | 0.0024052 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.06654 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337 -10.04709 -10.04709 42.69426 22.31233 51.815215 53.955234 -10.04709 0 338 -10.04709 -10.04709 42.69426 22.31233 51.815215 53.955234 -10.04709 0 Loop time of 1.513 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 = -10.047090268 -10.047090268 -10.047090268 Force two-norm initial, final = 0.288313 0.288313 Force max component initial, final = 0.141642 0.141642 Final line search alpha, max atom move = 1.3466e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 94.10 Neigh | 0.0037479 | 0.0037479 | 0.0037479 | 0.0 | 0.25 Comm | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.08309 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338 -10.047559 -10.047559 41.697448 22.696937 51.282435 51.112971 -10.047559 0 339 -10.047559 -10.047559 41.697448 22.696937 51.282435 51.112971 -10.047559 0 Loop time of 1.53314 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 = -10.0475589894 -10.0475589894 -10.0475589894 Force two-norm initial, final = 0.285172 0.285172 Force max component initial, final = 0.134625 0.134625 Final line search alpha, max atom move = 1.41678e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 95.26 Neigh | 0.0037479 | 0.0037479 | 0.0037479 | 0.0 | 0.24 Comm | 0.0023391 | 0.0023391 | 0.0023391 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.06656 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339 -10.048275 -10.048275 40.077465 23.43549 50.359829 46.437076 -10.048275 0 340 -10.048275 -10.048275 40.077465 23.43549 50.359829 46.437076 -10.048275 0 Loop time of 1.53584 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 = -10.0482747534 -10.0482747534 -10.0482747534 Force two-norm initial, final = 0.280428 0.280428 Force max component initial, final = 0.132203 0.132203 Final line search alpha, max atom move = 1.44274e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4631 | 1.4631 | 1.4631 | 0.0 | 95.26 Neigh | 0.024031 | 0.024031 | 0.024031 | 0.0 | 1.56 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340 -10.049366 -10.049366 37.836161 24.218573 49.14033 40.149581 -10.049366 0 341 -10.049366 -10.049366 37.836161 24.218573 49.14033 40.149581 -10.049366 0 Loop time of 1.56009 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 = -10.0493664257 -10.0493664257 -10.0493664257 Force two-norm initial, final = 0.274728 0.274728 Force max component initial, final = 0.129002 0.129002 Final line search alpha, max atom move = 1.47854e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 94.53 Neigh | 0.024136 | 0.024136 | 0.024136 | 0.0 | 1.55 Comm | 0.035136 | 0.035136 | 0.035136 | 0.0 | 2.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341 -10.05052 -10.05052 35.34661 25.285026 47.64629 33.108515 -10.05052 0 342 -10.05052 -10.05052 35.34661 25.285026 47.64629 33.108515 -10.05052 0 Loop time of 1.50893 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 = -10.0505196184 -10.0505196184 -10.0505196184 Force two-norm initial, final = 0.269532 0.269532 Force max component initial, final = 0.12508 0.12508 Final line search alpha, max atom move = 1.5249e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 96.53 Neigh | 0.0037279 | 0.0037279 | 0.0037279 | 0.0 | 0.25 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342 -10.051766 -10.051766 32.742646 26.388903 46.083423 25.755612 -10.051766 0 343 -10.051766 -10.051766 32.742646 26.388903 46.083423 25.755612 -10.051766 0 Loop time of 1.48438 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 = -10.0517655955 -10.0517655955 -10.0517655955 Force two-norm initial, final = 0.265474 0.265474 Force max component initial, final = 0.120977 0.120977 Final line search alpha, max atom move = 1.57662e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3994 | 1.3994 | 1.3994 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.08286 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343 -10.052827 -10.052827 30.406311 27.694186 44.50086 19.023886 -10.052827 0 344 -10.052827 -10.052827 30.406311 27.694186 44.50086 19.023886 -10.052827 0 Loop time of 1.50592 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 = -10.0528274917 -10.0528274917 -10.0528274917 Force two-norm initial, final = 0.263146 0.263146 Force max component initial, final = 0.116823 0.116823 Final line search alpha, max atom move = 1.63269e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344 -10.053701 -10.053701 28.514531 29.001391 42.967452 13.57475 -10.053701 0 345 -10.053701 -10.053701 28.514531 29.001391 42.967452 13.57475 -10.053701 0 Loop time of 1.51062 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 = -10.0537013163 -10.0537013163 -10.0537013163 Force two-norm initial, final = 0.26214 0.26214 Force max component initial, final = 0.112797 0.112797 Final line search alpha, max atom move = 1.69095e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022018 | 0.0022018 | 0.0022018 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.0219 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345 -10.054222 -10.054222 27.359505 30.364059 41.567929 10.146525 -10.054222 0 346 -10.054222 -10.054222 27.359505 30.364059 41.567929 10.146525 -10.054222 0 Loop time of 1.50954 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 = -10.0542219063 -10.0542219063 -10.0542219063 Force two-norm initial, final = 0.261937 0.261937 Force max component initial, final = 0.109123 0.109123 Final line search alpha, max atom move = 1.74789e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4814 | 1.4814 | 1.4814 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021799 | 0.0021799 | 0.0021799 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346 -10.054314 -10.054314 27.1479 31.676927 40.35964 9.407133 -10.054314 0 347 -10.054314 -10.054314 27.1479 31.676927 40.35964 9.407133 -10.054314 0 Loop time of 1.51488 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 = -10.0543141626 -10.0543141626 -10.0543141626 Force two-norm initial, final = 0.261834 0.261834 Force max component initial, final = 0.105951 0.105951 Final line search alpha, max atom move = 1.80021e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4704 | 1.4704 | 1.4704 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347 -10.053915 -10.053915 28.051721 33.002423 39.336867 11.815872 -10.053915 0 348 -10.053915 -10.053915 28.051721 33.002423 39.336867 11.815872 -10.053915 0 Loop time of 1.58415 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 = -10.0539150653 -10.0539150653 -10.0539150653 Force two-norm initial, final = 0.261592 0.261592 Force max component initial, final = 0.103266 0.103266 Final line search alpha, max atom move = 9.23511e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.0262 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348 -10.052881 -10.052881 30.271047 34.202133 38.596195 18.014813 -10.052881 0 349 -10.052881 -10.052881 30.271047 34.202133 38.596195 18.014813 -10.052881 0 Loop time of 1.58028 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 = -10.0528810718 -10.0528810718 -10.0528810718 Force two-norm initial, final = 0.261918 0.261918 Force max component initial, final = 0.101322 0.101322 Final line search alpha, max atom move = 9.41233e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.04644 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349 -10.051201 -10.051201 33.864863 35.136951 38.200053 28.257587 -10.051201 0 350 -10.051201 -10.051201 33.864863 35.136951 38.200053 28.257587 -10.051201 0 Loop time of 1.60513 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 = -10.0512007255 -10.0512007255 -10.0512007255 Force two-norm initial, final = 0.264693 0.264693 Force max component initial, final = 0.100282 0.100282 Final line search alpha, max atom move = 9.50994e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5521 | 1.5521 | 1.5521 | 0.0 | 96.70 Neigh | 0.003828 | 0.003828 | 0.003828 | 0.0 | 0.24 Comm | 0.0024774 | 0.0024774 | 0.0024774 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.04663 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350 -10.048874 -10.048874 38.836061 35.852732 37.924632 42.730821 -10.048874 0 351 -10.048874 -10.048874 38.836061 35.852732 37.924632 42.730821 -10.048874 0 Loop time of 1.60879 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 = -10.0488743786 -10.0488743786 -10.0488743786 Force two-norm initial, final = 0.27306 0.27306 Force max component initial, final = 0.112176 0.112176 Final line search alpha, max atom move = 8.50159e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5394 | 1.5394 | 1.5394 | 0.0 | 95.69 Neigh | 0.044708 | 0.044708 | 0.044708 | 0.0 | 2.78 Comm | 0.0025296 | 0.0025296 | 0.0025296 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.02208 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351 -10.045941 -10.045941 45.105602 36.102107 37.881274 61.333426 -10.045941 0 352 -10.045941 -10.045941 45.105602 36.102107 37.881274 61.333426 -10.045941 0 Loop time of 1.53541 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 = -10.0459406275 -10.0459406275 -10.0459406275 Force two-norm initial, final = 0.290853 0.290853 Force max component initial, final = 0.161011 0.161011 Final line search alpha, max atom move = 1.18461e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 95.50 Neigh | 0.003726 | 0.003726 | 0.003726 | 0.0 | 0.24 Comm | 0.022832 | 0.022832 | 0.022832 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.04243 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352 -10.042378 -10.042378 52.583365 35.943415 38.040001 83.76668 -10.042378 0 353 -10.042378 -10.042378 52.583365 35.943415 38.040001 83.76668 -10.042378 0 Loop time of 1.52936 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 = -10.0423779964 -10.0423779964 -10.0423779964 Force two-norm initial, final = 0.321227 0.321227 Force max component initial, final = 0.219902 0.219902 Final line search alpha, max atom move = 8.67362e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 91.77 Neigh | 0.040464 | 0.040464 | 0.040464 | 0.0 | 2.65 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.06244 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353 -10.038314 -10.038314 61.00791 35.270075 38.354936 109.39872 -10.038314 0 354 -10.038314 -10.038314 61.00791 35.270075 38.354936 109.39872 -10.038314 0 Loop time of 1.53579 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 = -10.0383136036 -10.0383136036 -10.0383136036 Force two-norm initial, final = 0.36484 0.36484 Force max component initial, final = 0.287191 0.287191 Final line search alpha, max atom move = 6.6414e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4096 | 1.4096 | 1.4096 | 0.0 | 91.78 Neigh | 0.024248 | 0.024248 | 0.024248 | 0.0 | 1.58 Comm | 0.059592 | 0.059592 | 0.059592 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.04229 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354 -10.033888 -10.033888 70.052589 34.043104 38.815095 137.29957 -10.033888 0 355 -10.033888 -10.033888 70.052589 34.043104 38.815095 137.29957 -10.033888 0 Loop time of 1.53435 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 = -10.0338875099 -10.0338875099 -10.0338875099 Force two-norm initial, final = 0.419817 0.419817 Force max component initial, final = 0.360436 0.360436 Final line search alpha, max atom move = 5.29179e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 96.85 Neigh | 0.0036697 | 0.0036697 | 0.0036697 | 0.0 | 0.24 Comm | 0.00246 | 0.00246 | 0.00246 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.04212 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355 -10.029343 -10.029343 79.26478 32.270769 39.345333 166.17824 -10.029343 0 356 -10.029343 -10.029343 79.26478 32.270769 39.345333 166.17824 -10.029343 0 Loop time of 1.53066 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 = -10.0293430721 -10.0293430721 -10.0293430721 Force two-norm initial, final = 0.482188 0.482188 Force max component initial, final = 0.436247 0.436247 Final line search alpha, max atom move = 4.37217e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 97.90 Neigh | 0.0038531 | 0.0038531 | 0.0038531 | 0.0 | 0.25 Comm | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356 -10.024885 -10.024885 88.188383 30.210191 39.916631 194.43833 -10.024885 0 357 -10.024885 -10.024885 88.188383 30.210191 39.916631 194.43833 -10.024885 0 Loop time of 1.53428 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 = -10.024884585 -10.024884585 -10.024884585 Force two-norm initial, final = 0.546891 0.546891 Force max component initial, final = 0.510435 0.510435 Final line search alpha, max atom move = 3.73671e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 96.84 Neigh | 0.024226 | 0.024226 | 0.024226 | 0.0 | 1.58 Comm | 0.01872 | 0.01872 | 0.01872 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.005497 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357 -10.020867 -10.020867 96.239276 28.027551 40.403845 220.28643 -10.020867 0 358 -10.020867 -10.020867 96.239276 28.027551 40.403845 220.28643 -10.020867 0 Loop time of 1.53027 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 = -10.0208669324 -10.0208669324 -10.0208669324 Force two-norm initial, final = 0.608233 0.608233 Force max component initial, final = 0.578291 0.578291 Final line search alpha, max atom move = 3.29825e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 95.51 Neigh | 0.003742 | 0.003742 | 0.003742 | 0.0 | 0.24 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.04619 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358 -10.017507 -10.017507 102.9499 25.957071 40.860562 242.03205 -10.017507 0 359 -10.017507 -10.017507 102.9499 25.957071 40.860562 242.03205 -10.017507 0 Loop time of 1.60276 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 = -10.017506666 -10.017506666 -10.017506666 Force two-norm initial, final = 0.661046 0.661046 Force max component initial, final = 0.635377 0.635377 Final line search alpha, max atom move = 1.50096e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5742 | 1.5742 | 1.5742 | 0.0 | 98.22 Neigh | 0.0038621 | 0.0038621 | 0.0038621 | 0.0 | 0.24 Comm | 0.0026155 | 0.0026155 | 0.0026155 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02203 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359 -10.015055 -10.015055 107.86421 24.2492 41.23191 258.11153 -10.015055 0 360 -10.015055 -10.015055 107.86421 24.2492 41.23191 258.11153 -10.015055 0 Loop time of 1.60268 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 = -10.0150548178 -10.0150548178 -10.0150548178 Force two-norm initial, final = 0.700652 0.700652 Force max component initial, final = 0.677588 0.677588 Final line search alpha, max atom move = 1.40745e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 96.70 Neigh | 0.044595 | 0.044595 | 0.044595 | 0.0 | 2.78 Comm | 0.002476 | 0.002476 | 0.002476 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.005713 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360 -10.01367 -10.01367 110.65996 23.259007 41.417784 267.3031 -10.01367 0 361 -10.01367 -10.01367 110.65996 23.259007 41.417784 267.3031 -10.01367 0 Loop time of 1.59921 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 = -10.0136697936 -10.0136697936 -10.0136697936 Force two-norm initial, final = 0.723468 0.723468 Force max component initial, final = 0.701718 0.701718 Final line search alpha, max atom move = 1.35906e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5869 | 1.5869 | 1.5869 | 0.0 | 99.23 Neigh | 0.0037801 | 0.0037801 | 0.0037801 | 0.0 | 0.24 Comm | 0.0025935 | 0.0025935 | 0.0025935 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Other | | 0.005846 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361 -10.013395 -10.013395 111.18635 23.098498 41.462229 268.99833 -10.013395 0 362 -10.013395 -10.013395 111.18635 23.098498 41.462229 268.99833 -10.013395 0 Loop time of 1.59637 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 = -10.0133948198 -10.0133948198 -10.0133948198 Force two-norm initial, final = 0.7277 0.7277 Force max component initial, final = 0.706168 0.706168 Final line search alpha, max atom move = 1.35049e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 94.39 Neigh | 0.044463 | 0.044463 | 0.044463 | 0.0 | 2.79 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02617 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362 -10.014348 -10.014348 109.33209 23.673233 41.335679 262.98735 -10.014348 0 363 -10.014348 -10.014348 109.33209 23.673233 41.335679 262.98735 -10.014348 0 Loop time of 1.62187 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 = -10.01434754 -10.01434754 -10.01434754 Force two-norm initial, final = 0.712729 0.712729 Force max component initial, final = 0.690388 0.690388 Final line search alpha, max atom move = 1.38136e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 92.97 Neigh | 0.044464 | 0.044464 | 0.044464 | 0.0 | 2.74 Comm | 0.002553 | 0.002553 | 0.002553 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.06697 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363 -10.016441 -10.016441 105.24028 24.943821 41.053601 249.72341 -10.016441 0 364 -10.016441 -10.016441 105.24028 24.943821 41.053601 249.72341 -10.016441 0 Loop time of 1.59473 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 = -10.0164409539 -10.0164409539 -10.0164409539 Force two-norm initial, final = 0.679886 0.679886 Force max component initial, final = 0.655568 0.655568 Final line search alpha, max atom move = 1.45473e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5828 | 1.5828 | 1.5828 | 0.0 | 99.25 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.23 Comm | 0.002506 | 0.002506 | 0.002506 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.005653 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364 -10.019388 -10.019388 99.296523 26.903589 40.70091 230.28507 -10.019388 0 365 -10.019388 -10.019388 99.296523 26.903589 40.70091 230.28507 -10.019388 0 Loop time of 1.60302 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 = -10.0193882952 -10.0193882952 -10.0193882952 Force two-norm initial, final = 0.632374 0.632374 Force max component initial, final = 0.604539 0.604539 Final line search alpha, max atom move = 1.57752e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4728 | 1.4728 | 1.4728 | 0.0 | 91.87 Neigh | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 0.23 Comm | 0.0025361 | 0.0025361 | 0.0025361 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.00 Other | | 0.124 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365 -10.023177 -10.023177 91.750209 29.057754 40.196431 205.99644 -10.023177 0 366 -10.023177 -10.023177 91.750209 29.057754 40.196431 205.99644 -10.023177 0 Loop time of 1.533 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 = -10.0231774088 -10.0231774088 -10.0231774088 Force two-norm initial, final = 0.57405 0.57405 Force max component initial, final = 0.540777 0.540777 Final line search alpha, max atom move = 3.52705e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 95.25 Neigh | 0.044564 | 0.044564 | 0.044564 | 0.0 | 2.91 Comm | 0.0023587 | 0.0023587 | 0.0023587 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366 -10.027361 -10.027361 83.231091 31.278311 39.680653 178.73431 -10.027361 0 367 -10.027361 -10.027361 83.231091 31.278311 39.680653 178.73431 -10.027361 0 Loop time of 1.53806 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 = -10.0273614639 -10.0273614639 -10.0273614639 Force two-norm initial, final = 0.510571 0.510571 Force max component initial, final = 0.469209 0.469209 Final line search alpha, max atom move = 4.06503e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5263 | 1.5263 | 1.5263 | 0.0 | 99.24 Neigh | 0.0037329 | 0.0037329 | 0.0037329 | 0.0 | 0.24 Comm | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Other | | 0.005506 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367 -10.031841 -10.031841 74.126761 33.221704 39.224433 149.93415 -10.031841 0 368 -10.031841 -10.031841 74.126761 33.221704 39.224433 149.93415 -10.031841 0 Loop time of 1.51026 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 = -10.031841367 -10.031841367 -10.031841367 Force two-norm initial, final = 0.446615 0.446615 Force max component initial, final = 0.393604 0.393604 Final line search alpha, max atom move = 4.84586e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 99.25 Neigh | 0.0036001 | 0.0036001 | 0.0036001 | 0.0 | 0.24 Comm | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.005363 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368 -10.036287 -10.036287 64.99809 34.72509 38.76663 121.50255 -10.036287 0 369 -10.036287 -10.036287 64.99809 34.72509 38.76663 121.50255 -10.036287 0 Loop time of 1.50715 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 = -10.0362865304 -10.0362865304 -10.0362865304 Force two-norm initial, final = 0.388038 0.388038 Force max component initial, final = 0.318966 0.318966 Final line search alpha, max atom move = 5.97979e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 94.09 Neigh | 0.040299 | 0.040299 | 0.040299 | 0.0 | 2.67 Comm | 0.0024409 | 0.0024409 | 0.0024409 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369 -10.040445 -10.040445 56.320673 35.721903 38.401053 94.839062 -10.040445 0 370 -10.040445 -10.040445 56.320673 35.721903 38.401053 94.839062 -10.040445 0 Loop time of 1.53205 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 = -10.040445232 -10.040445232 -10.040445232 Force two-norm initial, final = 0.339328 0.339328 Force max component initial, final = 0.248969 0.248969 Final line search alpha, max atom move = 7.66098e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4997 | 1.4997 | 1.4997 | 0.0 | 97.89 Neigh | 0.0037858 | 0.0037858 | 0.0037858 | 0.0 | 0.25 Comm | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370 -10.044185 -10.044185 48.436999 36.198705 38.169092 70.9432 -10.044185 0 371 -10.044185 -10.044185 48.436999 36.198705 38.169092 70.9432 -10.044185 0 Loop time of 1.52775 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 = -10.0441854764 -10.0441854764 -10.0441854764 Force two-norm initial, final = 0.303176 0.303176 Force max component initial, final = 0.186238 0.186238 Final line search alpha, max atom move = 1.02414e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4955 | 1.4955 | 1.4955 | 0.0 | 97.89 Neigh | 0.0036662 | 0.0036662 | 0.0036662 | 0.0 | 0.24 Comm | 0.0025077 | 0.0025077 | 0.0025077 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371 -10.047487 -10.047487 41.551991 35.969701 38.09611 50.590161 -10.047487 0 372 -10.047487 -10.047487 41.551991 35.969701 38.09611 50.590161 -10.047487 0 Loop time of 1.50591 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 = -10.0474869029 -10.0474869029 -10.0474869029 Force two-norm initial, final = 0.2799 0.2799 Force max component initial, final = 0.132808 0.132808 Final line search alpha, max atom move = 1.43617e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 95.16 Neigh | 0.024068 | 0.024068 | 0.024068 | 0.0 | 1.60 Comm | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372 -10.050102 -10.050102 35.986115 35.462437 38.191548 34.304358 -10.050102 0 373 -10.050102 -10.050102 35.986115 35.462437 38.191548 34.304358 -10.050102 0 Loop time of 1.58207 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 = -10.0501020083 -10.0501020083 -10.0501020083 Force two-norm initial, final = 0.267753 0.267753 Force max component initial, final = 0.10026 0.10026 Final line search alpha, max atom move = 9.51206e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 97.96 Neigh | 0.0036089 | 0.0036089 | 0.0036089 | 0.0 | 0.23 Comm | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.02609 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373 -10.052034 -10.052034 31.810794 34.625203 38.53143 22.275749 -10.052034 0 374 -10.052034 -10.052034 31.810794 34.625203 38.53143 22.275749 -10.052034 0 Loop time of 1.60071 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 = -10.0520343286 -10.0520343286 -10.0520343286 Force two-norm initial, final = 0.262967 0.262967 Force max component initial, final = 0.101152 0.101152 Final line search alpha, max atom move = 9.42815e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 95.44 Neigh | 0.024031 | 0.024031 | 0.024031 | 0.0 | 1.50 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374 -10.053248 -10.053248 29.072942 33.604525 39.210863 14.403439 -10.053248 0 375 -10.053248 -10.053248 29.072942 33.604525 39.210863 14.403439 -10.053248 0 Loop time of 1.58172 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 = -10.0532476093 -10.0532476093 -10.0532476093 Force two-norm initial, final = 0.262009 0.262009 Force max component initial, final = 0.102935 0.102935 Final line search alpha, max atom move = 9.26478e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5735 | 1.5735 | 1.5735 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022943 | 0.0022943 | 0.0022943 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.005801 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375 -10.053898 -10.053898 27.623142 32.369884 40.062287 10.437254 -10.053898 0 376 -10.053898 -10.053898 27.623142 32.369884 40.062287 10.437254 -10.053898 0 Loop time of 1.50529 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 = -10.0538980442 -10.0538980442 -10.0538980442 Force two-norm initial, final = 0.262113 0.262113 Force max component initial, final = 0.105171 0.105171 Final line search alpha, max atom move = 1.81358e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376 -10.053931 -10.053931 27.428953 31.145871 41.187478 9.9535102 -10.053931 0 377 -10.053931 -10.053931 27.428953 31.145871 41.187478 9.9535102 -10.053931 0 Loop time of 1.50275 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 = -10.0539312204 -10.0539312204 -10.0539312204 Force two-norm initial, final = 0.262375 0.262375 Force max component initial, final = 0.108124 0.108124 Final line search alpha, max atom move = 1.76403e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4625 | 1.4625 | 1.4625 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022249 | 0.0022249 | 0.0022249 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.03802 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377 -10.053554 -10.053554 28.222355 29.884709 42.49706 12.285296 -10.053554 0 378 -10.053554 -10.053554 28.222355 29.884709 42.49706 12.285296 -10.053554 0 Loop time of 1.48244 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 = -10.053554091 -10.053554091 -10.053554091 Force two-norm initial, final = 0.26255 0.26255 Force max component initial, final = 0.111562 0.111562 Final line search alpha, max atom move = 1.70967e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020893 | 0.0020893 | 0.0020893 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378 -10.052752 -10.052752 29.940023 30.185328 42.574209 17.060531 -10.052752 0 379 -10.052752 -10.052752 29.940023 30.185328 42.574209 17.060531 -10.052752 0 Loop time of 1.48802 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 = -10.0527520327 -10.0527520327 -10.0527520327 Force two-norm initial, final = 0.262864 0.262864 Force max component initial, final = 0.111765 0.111765 Final line search alpha, max atom move = 1.70657e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4395 | 1.4395 | 1.4395 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.04636 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379 -10.051858 -10.051858 31.940919 28.880245 43.97975 22.962761 -10.051858 0 380 -10.051858 -10.051858 31.940919 28.880245 43.97975 22.962761 -10.051858 0 Loop time of 1.50199 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 = -10.0518575889 -10.0518575889 -10.0518575889 Force two-norm initial, final = 0.264258 0.264258 Force max component initial, final = 0.115455 0.115455 Final line search alpha, max atom move = 1.65203e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042922 | 0.042922 | 0.042922 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380 -10.050671 -10.050671 34.527541 27.554241 45.530745 30.497638 -10.050671 0 381 -10.050671 -10.050671 34.527541 27.554241 45.530745 30.497638 -10.050671 0 Loop time of 1.50878 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 = -10.0506706857 -10.0506706857 -10.0506706857 Force two-norm initial, final = 0.267499 0.267499 Force max component initial, final = 0.119526 0.119526 Final line search alpha, max atom move = 1.59576e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4363 | 1.4363 | 1.4363 | 0.0 | 95.19 Neigh | 0.0036252 | 0.0036252 | 0.0036252 | 0.0 | 0.24 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.04612 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381 -10.049355 -10.049355 37.396838 26.266611 47.101934 38.82197 -10.049355 0 382 -10.049355 -10.049355 37.396838 26.266611 47.101934 38.82197 -10.049355 0 Loop time of 1.51106 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 = -10.0493553875 -10.0493553875 -10.0493553875 Force two-norm initial, final = 0.272841 0.272841 Force max component initial, final = 0.123651 0.123651 Final line search alpha, max atom move = 1.54253e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 96.54 Neigh | 0.0036271 | 0.0036271 | 0.0036271 | 0.0 | 0.24 Comm | 0.0024328 | 0.0024328 | 0.0024328 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68526 ave 68526 max 68526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68526 Ave neighs/atom = 590.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382 -10.047979 -10.047979 40.316185 25.107183 48.606867 47.234505 -10.047979 0 383 -10.047979 -10.047979 40.316185 25.107183 48.606867 47.234505 -10.047979 0 Loop time of 1.52705 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 = -10.0479792567 -10.0479792567 -10.0479792567 Force two-norm initial, final = 0.280062 0.280062 Force max component initial, final = 0.127602 0.127602 Final line search alpha, max atom move = 1.49477e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 95.51 Neigh | 0.044312 | 0.044312 | 0.044312 | 0.0 | 2.90 Comm | 0.0023847 | 0.0023847 | 0.0023847 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02185 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383 -10.046862 -10.046862 42.869437 24.017781 49.875766 54.714763 -10.046862 0 384 -10.046862 -10.046862 42.869437 24.017781 49.875766 54.714763 -10.046862 0 Loop time of 1.50622 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 = -10.046861511 -10.046861511 -10.046861511 Force two-norm initial, final = 0.287718 0.287718 Force max component initial, final = 0.143636 0.143636 Final line search alpha, max atom move = 1.32791e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4009 | 1.4009 | 1.4009 | 0.0 | 93.00 Neigh | 0.040369 | 0.040369 | 0.040369 | 0.0 | 2.68 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.04219 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384 -10.045836 -10.045836 45.029898 23.212062 50.983294 60.894339 -10.045836 0 385 -10.045836 -10.045836 45.029898 23.212062 50.983294 60.894339 -10.045836 0 Loop time of 1.53112 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 = -10.0458360859 -10.0458360859 -10.0458360859 Force two-norm initial, final = 0.295128 0.295128 Force max component initial, final = 0.159858 0.159858 Final line search alpha, max atom move = 1.19315e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 94.18 Neigh | 0.044562 | 0.044562 | 0.044562 | 0.0 | 2.91 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.00 Other | | 0.02171 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -10.045188 -10.045188 46.458256 22.67913 51.693926 65.001712 -10.045188 0 386 -10.045188 -10.045188 46.458256 22.67913 51.693926 65.001712 -10.045188 0 Loop time of 1.53403 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 = -10.0451877158 -10.0451877158 -10.0451877158 Force two-norm initial, final = 0.300427 0.300427 Force max component initial, final = 0.170641 0.170641 Final line search alpha, max atom move = 1.11776e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 99.23 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 0.24 Comm | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.005559 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9236 ave 9236 max 9236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386 -10.044966 -10.044966 47.034153 22.391788 51.962588 66.748084 -10.044966 0 387 -10.044966 -10.044966 47.034153 22.391788 51.962588 66.748084 -10.044966 0 Loop time of 1.52823 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 = -10.0449663078 -10.0449663078 -10.0449663078 Force two-norm initial, final = 0.302696 0.302696 Force max component initial, final = 0.175225 0.175225 Final line search alpha, max atom move = 1.08851e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 96.83 Neigh | 0.0036502 | 0.0036502 | 0.0036502 | 0.0 | 0.24 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02186 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387 -10.045187 -10.045187 46.710256 22.343174 51.830002 65.957593 -10.045187 0 388 -10.045187 -10.045187 46.710256 22.343174 51.830002 65.957593 -10.045187 0 Loop time of 1.50789 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 = -10.0451870564 -10.0451870564 -10.0451870564 Force two-norm initial, final = 0.301522 0.301522 Force max component initial, final = 0.17315 0.17315 Final line search alpha, max atom move = 1.10156e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 96.79 Neigh | 0.0037868 | 0.0037868 | 0.0037868 | 0.0 | 0.25 Comm | 0.0024085 | 0.0024085 | 0.0024085 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.04211 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388 -10.045711 -10.045711 45.606053 22.766031 51.253347 62.798782 -10.045711 0 389 -10.045711 -10.045711 45.606053 22.766031 51.253347 62.798782 -10.045711 0 Loop time of 1.49972 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 = -10.0457110969 -10.0457110969 -10.0457110969 Force two-norm initial, final = 0.297309 0.297309 Force max component initial, final = 0.164858 0.164858 Final line search alpha, max atom move = 1.15697e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4882 | 1.4882 | 1.4882 | 0.0 | 99.23 Neigh | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 0.24 Comm | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.005436 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389 -10.046562 -10.046562 43.765427 23.495183 50.348293 57.452804 -10.046562 0 390 -10.046562 -10.046562 43.765427 23.495183 50.348293 57.452804 -10.046562 0 Loop time of 1.52622 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 = -10.0465622925 -10.0465622925 -10.0465622925 Force two-norm initial, final = 0.290716 0.290716 Force max component initial, final = 0.150824 0.150824 Final line search alpha, max atom move = 1.26462e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 90.16 Neigh | 0.044501 | 0.044501 | 0.044501 | 0.0 | 2.92 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.08286 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390 -10.047748 -10.047748 41.288263 24.40913 49.139034 50.316624 -10.047748 0 391 -10.047748 -10.047748 41.288263 24.40913 49.139034 50.316624 -10.047748 0 Loop time of 1.52591 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 = -10.047747951 -10.047747951 -10.047747951 Force two-norm initial, final = 0.282797 0.282797 Force max component initial, final = 0.13209 0.13209 Final line search alpha, max atom move = 1.44398e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4165 | 1.4165 | 1.4165 | 0.0 | 92.83 Neigh | 0.044424 | 0.044424 | 0.044424 | 0.0 | 2.91 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.04219 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391 -10.049006 -10.049006 38.515137 25.571581 47.726328 42.247502 -10.049006 0 392 -10.049006 -10.049006 38.515137 25.571581 47.726328 42.247502 -10.049006 0 Loop time of 1.53294 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 = -10.0490056557 -10.0490056557 -10.0490056557 Force two-norm initial, final = 0.275317 0.275317 Force max component initial, final = 0.12529 0.12529 Final line search alpha, max atom move = 1.52235e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 97.91 Neigh | 0.0036671 | 0.0036671 | 0.0036671 | 0.0 | 0.24 Comm | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392 -10.050416 -10.050416 35.550222 26.755384 46.175445 33.719839 -10.050416 0 393 -10.050416 -10.050416 35.550222 26.755384 46.175445 33.719839 -10.050416 0 Loop time of 1.51218 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 = -10.050415948 -10.050415948 -10.050415948 Force two-norm initial, final = 0.26903 0.26903 Force max component initial, final = 0.121219 0.121219 Final line search alpha, max atom move = 1.57348e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 97.90 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.24 Comm | 0.0023444 | 0.0023444 | 0.0023444 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393 -10.051775 -10.051775 32.727672 27.99959 44.494248 25.689178 -10.051775 0 394 -10.051775 -10.051775 32.727672 27.99959 44.494248 25.689178 -10.051775 0 Loop time of 1.528 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 = -10.0517750359 -10.0517750359 -10.0517750359 Force two-norm initial, final = 0.264723 0.264723 Force max component initial, final = 0.116805 0.116805 Final line search alpha, max atom move = 1.63293e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4758 | 1.4758 | 1.4758 | 0.0 | 96.58 Neigh | 0.024133 | 0.024133 | 0.024133 | 0.0 | 1.58 Comm | 0.0023494 | 0.0023494 | 0.0023494 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.02569 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394 -10.052837 -10.052837 30.415872 29.281356 43.033049 18.93321 -10.052837 0 395 -10.052837 -10.052837 30.415872 29.281356 43.033049 18.93321 -10.052837 0 Loop time of 1.51031 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 = -10.0528366566 -10.0528366566 -10.0528366566 Force two-norm initial, final = 0.262635 0.262635 Force max component initial, final = 0.112969 0.112969 Final line search alpha, max atom move = 1.68838e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042821 | 0.042821 | 0.042821 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.00555 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 -10.053559 -10.053559 28.818285 30.581226 41.658714 14.214916 -10.053559 0 396 -10.053559 -10.053559 28.818285 30.581226 41.658714 14.214916 -10.053559 0 Loop time of 1.50958 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 = -10.0535593347 -10.0535593347 -10.0535593347 Force two-norm initial, final = 0.261928 0.261928 Force max component initial, final = 0.109361 0.109361 Final line search alpha, max atom move = 1.74408e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042905 | 0.042905 | 0.042905 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396 -10.053874 -10.053874 28.140538 31.824259 40.526327 12.071029 -10.053874 0 397 -10.053874 -10.053874 28.140538 31.824259 40.526327 12.071029 -10.053874 0 Loop time of 1.50794 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 = -10.0538743328 -10.0538743328 -10.0538743328 Force two-norm initial, final = 0.261816 0.261816 Force max component initial, final = 0.106389 0.106389 Final line search alpha, max atom move = 1.79281e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4433 | 1.4433 | 1.4433 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 -10.053551 -10.053551 28.684159 33.115158 39.622719 13.3146 -10.053551 0 398 -10.053551 -10.053551 28.684159 33.115158 39.622719 13.3146 -10.053551 0 Loop time of 1.57432 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 = -10.053551422 -10.053551422 -10.053551422 Force two-norm initial, final = 0.261944 0.261944 Force max component initial, final = 0.104017 0.104017 Final line search alpha, max atom move = 9.16848e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.005587 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398 -10.052774 -10.052774 30.400848 34.154511 38.914535 18.133499 -10.052774 0 399 -10.052774 -10.052774 30.400848 34.154511 38.914535 18.133499 -10.052774 0 Loop time of 1.58015 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 = -10.0527741853 -10.0527741853 -10.0527741853 Force two-norm initial, final = 0.26225 0.26225 Force max component initial, final = 0.102158 0.102158 Final line search alpha, max atom move = 9.33533e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5314 | 1.5314 | 1.5314 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.04643 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399 -10.051365 -10.051365 33.476492 34.980809 38.461102 26.987565 -10.051365 0 400 -10.051365 -10.051365 33.476492 34.980809 38.461102 26.987565 -10.051365 0 Loop time of 1.59903 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 = -10.0513645819 -10.0513645819 -10.0513645819 Force two-norm initial, final = 0.264399 0.264399 Force max component initial, final = 0.100967 0.100967 Final line search alpha, max atom move = 9.44539e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 92.86 Neigh | 0.044589 | 0.044589 | 0.044589 | 0.0 | 2.79 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.04654 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68502 ave 68502 max 68502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68502 Ave neighs/atom = 590.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400 -10.049306 -10.049306 37.926763 35.538522 38.304333 39.937433 -10.049306 0 401 -10.049306 -10.049306 37.926763 35.538522 38.304333 39.937433 -10.049306 0 Loop time of 1.6243 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 = -10.0493060392 -10.0493060392 -10.0493060392 Force two-norm initial, final = 0.271193 0.271193 Force max component initial, final = 0.104843 0.104843 Final line search alpha, max atom move = 9.09623e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5348 | 1.5348 | 1.5348 | 0.0 | 94.49 Neigh | 0.0037448 | 0.0037448 | 0.0037448 | 0.0 | 0.23 Comm | 0.022933 | 0.022933 | 0.022933 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Other | | 0.06274 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 -10.046621 -10.046621 43.685759 35.699043 38.346627 57.011607 -10.046621 0 402 -10.046621 -10.046621 43.685759 35.699043 38.346627 57.011607 -10.046621 0 Loop time of 1.5292 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 = -10.046620583 -10.046620583 -10.046620583 Force two-norm initial, final = 0.286159 0.286159 Force max component initial, final = 0.149666 0.149666 Final line search alpha, max atom move = 1.27441e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 95.23 Neigh | 0.044511 | 0.044511 | 0.044511 | 0.0 | 2.91 Comm | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402 -10.043344 -10.043344 50.621856 35.471251 38.564933 77.829384 -10.043344 0 403 -10.043344 -10.043344 50.621856 35.471251 38.564933 77.829384 -10.043344 0 Loop time of 1.54979 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 = -10.0433436611 -10.0433436611 -10.0433436611 Force two-norm initial, final = 0.312413 0.312413 Force max component initial, final = 0.204316 0.204316 Final line search alpha, max atom move = 9.33529e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 92.92 Neigh | 0.040343 | 0.040343 | 0.040343 | 0.0 | 2.60 Comm | 0.0024705 | 0.0024705 | 0.0024705 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.0669 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403 -10.039493 -10.039493 58.560467 34.773487 39.03377 101.87414 -10.039493 0 404 -10.039493 -10.039493 58.560467 34.773487 39.03377 101.87414 -10.039493 0 Loop time of 1.51327 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 = -10.0394933201 -10.0394933201 -10.0394933201 Force two-norm initial, final = 0.351315 0.351315 Force max component initial, final = 0.267438 0.267438 Final line search alpha, max atom move = 7.13194e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 96.80 Neigh | 0.003746 | 0.003746 | 0.003746 | 0.0 | 0.25 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.02185 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404 -10.035205 -10.035205 67.18479 33.589363 39.731604 128.2334 -10.035205 0 405 -10.035205 -10.035205 67.18479 33.589363 39.731604 128.2334 -10.035205 0 Loop time of 1.50761 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 = -10.0352045723 -10.0352045723 -10.0352045723 Force two-norm initial, final = 0.401498 0.401498 Force max component initial, final = 0.336635 0.336635 Final line search alpha, max atom move = 5.66592e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 99.24 Neigh | 0.0036619 | 0.0036619 | 0.0036619 | 0.0 | 0.24 Comm | 0.0023274 | 0.0023274 | 0.0023274 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.005389 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405 -10.030989 -10.030989 75.845813 31.860075 40.363296 155.31407 -10.030989 0 406 -10.030989 -10.030989 75.845813 31.860075 40.363296 155.31407 -10.030989 0 Loop time of 1.53591 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 = -10.0309893817 -10.0309893817 -10.0309893817 Force two-norm initial, final = 0.458393 0.458393 Force max component initial, final = 0.407727 0.407727 Final line search alpha, max atom move = 4.67801e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4674 | 1.4674 | 1.4674 | 0.0 | 95.54 Neigh | 0.040349 | 0.040349 | 0.040349 | 0.0 | 2.63 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.005359 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406 -10.026784 -10.026784 84.301544 29.873883 41.014368 182.01638 -10.026784 0 407 -10.026784 -10.026784 84.301544 29.873883 41.014368 182.01638 -10.026784 0 Loop time of 1.5116 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 = -10.0267841712 -10.0267841712 -10.0267841712 Force two-norm initial, final = 0.518304 0.518304 Force max component initial, final = 0.477825 0.477825 Final line search alpha, max atom move = 3.99173e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4797 | 1.4797 | 1.4797 | 0.0 | 97.89 Neigh | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 0.24 Comm | 0.0023782 | 0.0023782 | 0.0023782 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407 -10.022974 -10.022974 91.955973 27.774224 41.636298 206.4574 -10.022974 0 408 -10.022974 -10.022974 91.955973 27.774224 41.636298 206.4574 -10.022974 0 Loop time of 1.52233 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 = -10.0229740179 -10.0229740179 -10.0229740179 Force two-norm initial, final = 0.575437 0.575437 Force max component initial, final = 0.541987 0.541987 Final line search alpha, max atom move = 3.51918e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 95.49 Neigh | 0.0037262 | 0.0037262 | 0.0037262 | 0.0 | 0.24 Comm | 0.0023587 | 0.0023587 | 0.0023587 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.06246 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408 -10.019842 -10.019842 98.301649 25.759644 42.167784 226.97752 -10.019842 0 409 -10.019842 -10.019842 98.301649 25.759644 42.167784 226.97752 -10.019842 0 Loop time of 1.5264 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 = -10.0198423845 -10.0198423845 -10.0198423845 Force two-norm initial, final = 0.624637 0.624637 Force max component initial, final = 0.595856 0.595856 Final line search alpha, max atom move = 3.20102e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4578 | 1.4578 | 1.4578 | 0.0 | 95.51 Neigh | 0.040378 | 0.040378 | 0.040378 | 0.0 | 2.65 Comm | 0.022709 | 0.022709 | 0.022709 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.005423 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409 -10.017432 -10.017432 103.05101 24.211632 42.634463 242.30694 -10.017432 0 410 -10.017432 -10.017432 103.05101 24.211632 42.634463 242.30694 -10.017432 0 Loop time of 1.60612 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 = -10.0174320273 -10.0174320273 -10.0174320273 Force two-norm initial, final = 0.662043 0.662043 Force max component initial, final = 0.636098 0.636098 Final line search alpha, max atom move = 1.49926e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5165 | 1.5165 | 1.5165 | 0.0 | 94.42 Neigh | 0.0037358 | 0.0037358 | 0.0037358 | 0.0 | 0.23 Comm | 0.039207 | 0.039207 | 0.039207 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.04663 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 -10.01613 -10.01613 105.71492 23.212856 42.87167 251.06023 -10.01613 0 411 -10.01613 -10.01613 105.71492 23.212856 42.87167 251.06023 -10.01613 0 Loop time of 1.60798 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 = -10.0161300298 -10.0161300298 -10.0161300298 Force two-norm initial, final = 0.683557 0.683557 Force max component initial, final = 0.659077 0.659077 Final line search alpha, max atom move = 1.44698e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5385 | 1.5385 | 1.5385 | 0.0 | 95.68 Neigh | 0.040513 | 0.040513 | 0.040513 | 0.0 | 2.52 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Other | | 0.005907 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 -10.015876 -10.015876 106.22504 23.042086 42.908529 252.7245 -10.015876 0 412 -10.015876 -10.015876 106.22504 23.042086 42.908529 252.7245 -10.015876 0 Loop time of 1.58022 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 = -10.015876439 -10.015876439 -10.015876439 Force two-norm initial, final = 0.687664 0.687664 Force max component initial, final = 0.663446 0.663446 Final line search alpha, max atom move = 1.43746e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5682 | 1.5682 | 1.5682 | 0.0 | 99.24 Neigh | 0.0037391 | 0.0037391 | 0.0037391 | 0.0 | 0.24 Comm | 0.002502 | 0.002502 | 0.002502 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.005694 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412 -10.016789 -10.016789 104.46984 23.577221 42.755932 247.07635 -10.016789 0 413 -10.016789 -10.016789 104.46984 23.577221 42.755932 247.07635 -10.016789 0 Loop time of 1.59715 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 = -10.0167890285 -10.0167890285 -10.0167890285 Force two-norm initial, final = 0.673718 0.673718 Force max component initial, final = 0.648619 0.648619 Final line search alpha, max atom move = 1.47032e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 93.38 Neigh | 0.040413 | 0.040413 | 0.040413 | 0.0 | 2.53 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04234 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413 -10.018824 -10.018824 100.55519 24.759241 42.365839 234.54049 -10.018824 0 414 -10.018824 -10.018824 100.55519 24.759241 42.365839 234.54049 -10.018824 0 Loop time of 1.57567 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 = -10.0188242051 -10.0188242051 -10.0188242051 Force two-norm initial, final = 0.642942 0.642942 Force max component initial, final = 0.61571 0.61571 Final line search alpha, max atom move = 1.5489e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.527 | 1.527 | 1.527 | 0.0 | 96.91 Neigh | 0.003726 | 0.003726 | 0.003726 | 0.0 | 0.24 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.0261 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414 -10.021605 -10.021605 94.927638 26.61113 41.897642 216.27414 -10.021605 0 415 -10.021605 -10.021605 94.927638 26.61113 41.897642 216.27414 -10.021605 0 Loop time of 1.5318 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 = -10.0216051772 -10.0216051772 -10.0216051772 Force two-norm initial, final = 0.598773 0.598773 Force max component initial, final = 0.567758 0.567758 Final line search alpha, max atom move = 3.35944e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 91.51 Neigh | 0.044576 | 0.044576 | 0.044576 | 0.0 | 2.91 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Other | | 0.06259 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415 -10.02511 -10.02511 87.833883 28.703449 41.353665 193.44454 -10.02511 0 416 -10.02511 -10.02511 87.833883 28.703449 41.353665 193.44454 -10.02511 0 Loop time of 1.53312 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 = -10.0251099566 -10.0251099566 -10.0251099566 Force two-norm initial, final = 0.544721 0.544721 Force max component initial, final = 0.507826 0.507826 Final line search alpha, max atom move = 3.75591e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 96.84 Neigh | 0.040419 | 0.040419 | 0.040419 | 0.0 | 2.64 Comm | 0.0024288 | 0.0024288 | 0.0024288 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.005537 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68462 ave 68462 max 68462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68462 Ave neighs/atom = 590.19 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 : 416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416 -10.029103 -10.029103 79.731562 30.826131 40.690683 167.67787 -10.029103 0 417 -10.029103 -10.029103 79.731562 30.826131 40.690683 167.67787 -10.029103 0 Loop time of 1.52956 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 = -10.02910263 -10.02910263 -10.02910263 Force two-norm initial, final = 0.485697 0.485697 Force max component initial, final = 0.440184 0.440184 Final line search alpha, max atom move = 4.33307e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.436 | 1.436 | 1.436 | 0.0 | 93.88 Neigh | 0.044903 | 0.044903 | 0.044903 | 0.0 | 2.94 Comm | 0.0023763 | 0.0023763 | 0.0023763 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417 -10.033356 -10.033356 71.094175 32.69488 40.04225 140.54539 -10.033356 0 418 -10.033356 -10.033356 71.094175 32.69488 40.04225 140.54539 -10.033356 0 Loop time of 1.52739 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 = -10.0333562841 -10.0333562841 -10.0333562841 Force two-norm initial, final = 0.426719 0.426719 Force max component initial, final = 0.368956 0.368956 Final line search alpha, max atom move = 5.16958e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 95.25 Neigh | 0.02408 | 0.02408 | 0.02408 | 0.0 | 1.58 Comm | 0.043061 | 0.043061 | 0.043061 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.005424 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68478 ave 68478 max 68478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68478 Ave neighs/atom = 590.328 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 : 418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418 -10.037529 -10.037529 62.480527 34.169661 39.51511 113.75681 -10.037529 0 419 -10.037529 -10.037529 62.480527 34.169661 39.51511 113.75681 -10.037529 0 Loop time of 1.53333 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 = -10.0375294745 -10.0375294745 -10.0375294745 Force two-norm initial, final = 0.373193 0.373193 Force max component initial, final = 0.298632 0.298632 Final line search alpha, max atom move = 6.38696e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.25 Neigh | 0.044572 | 0.044572 | 0.044572 | 0.0 | 2.91 Comm | 0.022778 | 0.022778 | 0.022778 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.00 Other | | 0.005466 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419 -10.041489 -10.041489 54.267502 35.207347 38.995877 88.599283 -10.041489 0 420 -10.041489 -10.041489 54.267502 35.207347 38.995877 88.599283 -10.041489 0 Loop time of 1.53303 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 = -10.0414890497 -10.0414890497 -10.0414890497 Force two-norm initial, final = 0.329084 0.329084 Force max component initial, final = 0.232589 0.232589 Final line search alpha, max atom move = 8.20052e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 96.57 Neigh | 0.003731 | 0.003731 | 0.003731 | 0.0 | 0.24 Comm | 0.022837 | 0.022837 | 0.022837 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420 -10.044979 -10.044979 46.885763 35.758653 38.643907 66.254728 -10.044979 0 421 -10.044979 -10.044979 46.885763 35.758653 38.643907 66.254728 -10.044979 0 Loop time of 1.52877 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 = -10.0449793959 -10.0449793959 -10.0449793959 Force two-norm initial, final = 0.29716 0.29716 Force max component initial, final = 0.17393 0.17393 Final line search alpha, max atom move = 1.09662e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 99.23 Neigh | 0.0037012 | 0.0037012 | 0.0037012 | 0.0 | 0.24 Comm | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Other | | 0.005532 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421 -10.048033 -10.048033 40.496713 35.650765 38.404042 47.435332 -10.048033 0 422 -10.048033 -10.048033 40.496713 35.650765 38.404042 47.435332 -10.048033 0 Loop time of 1.51133 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 = -10.0480326154 -10.0480326154 -10.0480326154 Force two-norm initial, final = 0.277108 0.277108 Force max component initial, final = 0.124526 0.124526 Final line search alpha, max atom move = 1.53169e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4425 | 1.4425 | 1.4425 | 0.0 | 95.45 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.24 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04223 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422 -10.050429 -10.050429 35.397925 35.210237 38.421589 32.561951 -10.050429 0 423 -10.050429 -10.050429 35.397925 35.210237 38.421589 32.561951 -10.050429 0 Loop time of 1.60209 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 = -10.0504294149 -10.0504294149 -10.0504294149 Force two-norm initial, final = 0.266869 0.266869 Force max component initial, final = 0.100863 0.100863 Final line search alpha, max atom move = 9.4551e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5128 | 1.5128 | 1.5128 | 0.0 | 94.43 Neigh | 0.0036352 | 0.0036352 | 0.0036352 | 0.0 | 0.23 Comm | 0.059556 | 0.059556 | 0.059556 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423 -10.052053 -10.052053 31.75275 34.555202 38.778428 21.924619 -10.052053 0 424 -10.052053 -10.052053 31.75275 34.555202 38.778428 21.924619 -10.052053 0 Loop time of 1.60397 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 = -10.0520529014 -10.0520529014 -10.0520529014 Force two-norm initial, final = 0.2631 0.2631 Force max component initial, final = 0.1018 0.1018 Final line search alpha, max atom move = 9.3681e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 95.70 Neigh | 0.040439 | 0.040439 | 0.040439 | 0.0 | 2.52 Comm | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68662 ave 68662 max 68662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68662 Ave neighs/atom = 591.914 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424 -10.05316 -10.05316 29.385482 33.599203 39.3068 15.250443 -10.05316 0 425 -10.05316 -10.05316 29.385482 33.599203 39.3068 15.250443 -10.05316 0 Loop time of 1.60068 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 = -10.0531604558 -10.0531604558 -10.0531604558 Force two-norm initial, final = 0.262087 0.262087 Force max component initial, final = 0.103187 0.103187 Final line search alpha, max atom move = 9.24217e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5315 | 1.5315 | 1.5315 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.0465 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425 -10.05355 -10.05355 28.421155 32.51977 40.17251 12.571185 -10.05355 0 426 -10.05355 -10.05355 28.421155 32.51977 40.17251 12.571185 -10.05355 0 Loop time of 1.50806 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 = -10.05354951 -10.05354951 -10.05354951 Force two-norm initial, final = 0.262158 0.262158 Force max component initial, final = 0.10546 0.10546 Final line search alpha, max atom move = 1.8086e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022556 | 0.022556 | 0.022556 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.005388 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426 -10.0534 -10.0534 28.648999 31.389556 41.256545 13.300897 -10.0534 0 427 -10.0534 -10.0534 28.648999 31.389556 41.256545 13.300897 -10.0534 0 Loop time of 1.50857 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 = -10.0534004197 -10.0534004197 -10.0534004197 Force two-norm initial, final = 0.262333 0.262333 Force max component initial, final = 0.108306 0.108306 Final line search alpha, max atom move = 1.76108e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063471 | 0.063471 | 0.063471 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.005423 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427 -10.052761 -10.052761 29.921771 30.199386 42.55896 17.006967 -10.052761 0 428 -10.052761 -10.052761 29.921771 30.199386 42.55896 17.006967 -10.052761 0 Loop time of 1.4858 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 = -10.0527605817 -10.0527605817 -10.0527605817 Force two-norm initial, final = 0.262855 0.262855 Force max component initial, final = 0.111725 0.111725 Final line search alpha, max atom move = 1.70719e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4375 | 1.4375 | 1.4375 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428 -10.051958 -10.051958 31.774029 30.525781 42.522591 22.273714 -10.051958 0 429 -10.051958 -10.051958 31.774029 30.525781 42.522591 22.273714 -10.051958 0 Loop time of 1.50674 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 = -10.0519575673 -10.0519575673 -10.0519575673 Force two-norm initial, final = 0.26373 0.26373 Force max component initial, final = 0.111629 0.111629 Final line search alpha, max atom move = 1.70865e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042999 | 0.042999 | 0.042999 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429 -10.050775 -10.050775 34.300171 29.244239 43.958938 29.697336 -10.050775 0 430 -10.050775 -10.050775 34.300171 29.244239 43.958938 29.697336 -10.050775 0 Loop time of 1.51168 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 = -10.0507751517 -10.0507751517 -10.0507751517 Force two-norm initial, final = 0.266591 0.266591 Force max component initial, final = 0.1154 0.1154 Final line search alpha, max atom move = 1.65282e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4633 | 1.4633 | 1.4633 | 0.0 | 96.80 Neigh | 0.040532 | 0.040532 | 0.040532 | 0.0 | 2.68 Comm | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.005436 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430 -10.049383 -10.049383 37.337496 27.92598 45.43957 38.646939 -10.049383 0 431 -10.049383 -10.049383 37.337496 27.92598 45.43957 38.646939 -10.049383 0 Loop time of 1.48849 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 = -10.0493827281 -10.0493827281 -10.0493827281 Force two-norm initial, final = 0.271923 0.271923 Force max component initial, final = 0.119287 0.119287 Final line search alpha, max atom move = 1.59896e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 98.15 Neigh | 0.0035732 | 0.0035732 | 0.0035732 | 0.0 | 0.24 Comm | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02155 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431 -10.047831 -10.047831 40.662034 26.607119 47.010255 48.368728 -10.047831 0 432 -10.047831 -10.047831 40.662034 26.607119 47.010255 48.368728 -10.047831 0 Loop time of 1.50808 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 = -10.0478313352 -10.0478313352 -10.0478313352 Force two-norm initial, final = 0.28008 0.28008 Force max component initial, final = 0.126976 0.126976 Final line search alpha, max atom move = 1.50213e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.415 | 1.415 | 1.415 | 0.0 | 93.83 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.25 Comm | 0.043073 | 0.043073 | 0.043073 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432 -10.046297 -10.046297 43.949949 25.370899 48.454898 58.02405 -10.046297 0 433 -10.046297 -10.046297 43.949949 25.370899 48.454898 58.02405 -10.046297 0 Loop time of 1.53339 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 = -10.0462970256 -10.0462970256 -10.0462970256 Force two-norm initial, final = 0.290292 0.290292 Force max component initial, final = 0.152323 0.152323 Final line search alpha, max atom move = 1.25217e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 95.52 Neigh | 0.040343 | 0.040343 | 0.040343 | 0.0 | 2.63 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Other | | 0.005461 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433 -10.044948 -10.044948 46.890847 24.238192 49.781491 66.652858 -10.044948 0 434 -10.044948 -10.044948 46.890847 24.238192 49.781491 66.652858 -10.044948 0 Loop time of 1.52846 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 = -10.0449479002 -10.0449479002 -10.0449479002 Force two-norm initial, final = 0.301073 0.301073 Force max component initial, final = 0.174975 0.174975 Final line search alpha, max atom move = 1.09007e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4188 | 1.4188 | 1.4188 | 0.0 | 92.83 Neigh | 0.0036709 | 0.0036709 | 0.0036709 | 0.0 | 0.24 Comm | 0.043178 | 0.043178 | 0.043178 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.06272 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434 -10.043787 -10.043787 49.319836 23.35239 50.890737 73.71638 -10.043787 0 435 -10.043787 -10.043787 49.319836 23.35239 50.890737 73.71638 -10.043787 0 Loop time of 1.50617 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 = -10.0437872427 -10.0437872427 -10.0437872427 Force two-norm initial, final = 0.311025 0.311025 Force max component initial, final = 0.193518 0.193518 Final line search alpha, max atom move = 9.85616e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 96.54 Neigh | 0.044417 | 0.044417 | 0.044417 | 0.0 | 2.95 Comm | 0.0023017 | 0.0023017 | 0.0023017 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005286 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435 -10.043028 -10.043028 50.944517 22.736925 51.582936 78.513689 -10.043028 0 436 -10.043028 -10.043028 50.944517 22.736925 51.582936 78.513689 -10.043028 0 Loop time of 1.50779 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 = -10.0430277179 -10.0430277179 -10.0430277179 Force two-norm initial, final = 0.318198 0.318198 Force max component initial, final = 0.206112 0.206112 Final line search alpha, max atom move = 9.25393e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4556 | 1.4556 | 1.4556 | 0.0 | 96.54 Neigh | 0.0036311 | 0.0036311 | 0.0036311 | 0.0 | 0.24 Comm | 0.043128 | 0.043128 | 0.043128 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.005341 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035 ave 9035 max 9035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436 -10.042793 -10.042793 51.582744 22.437784 51.870388 80.440061 -10.042793 0 437 -10.042793 -10.042793 51.582744 22.437784 51.870388 80.440061 -10.042793 0 Loop time of 1.52856 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 = -10.0427927225 -10.0427927225 -10.0427927225 Force two-norm initial, final = 0.321121 0.321121 Force max component initial, final = 0.211169 0.211169 Final line search alpha, max atom move = 9.03232e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 90.71 Neigh | 0.040492 | 0.040492 | 0.040492 | 0.0 | 2.65 Comm | 0.018674 | 0.018674 | 0.018674 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.08283 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437 -10.043073 -10.043073 51.203155 22.371374 51.676296 79.561794 -10.043073 0 438 -10.043073 -10.043073 51.203155 22.371374 51.676296 79.561794 -10.043073 0 Loop time of 1.53899 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 = -10.0430726574 -10.0430726574 -10.0430726574 Force two-norm initial, final = 0.319565 0.319565 Force max component initial, final = 0.208864 0.208864 Final line search alpha, max atom move = 9.13202e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3845 | 1.3845 | 1.3845 | 0.0 | 89.96 Neigh | 0.044434 | 0.044434 | 0.044434 | 0.0 | 2.89 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.06683 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438 -10.0436 -10.0436 50.023947 22.862912 51.172674 76.036255 -10.0436 0 439 -10.0436 -10.0436 50.023947 22.862912 51.172674 76.036255 -10.0436 0 Loop time of 1.5085 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 = -10.043599514 -10.043599514 -10.043599514 Force two-norm initial, final = 0.314226 0.314226 Force max component initial, final = 0.199609 0.199609 Final line search alpha, max atom move = 9.55544e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 93.02 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.24 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.07886 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439 -10.044599 -10.044599 47.939011 23.602739 50.2517 69.962594 -10.044599 0 440 -10.044599 -10.044599 47.939011 23.602739 50.2517 69.962594 -10.044599 0 Loop time of 1.52806 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 = -10.0445986673 -10.0445986673 -10.0445986673 Force two-norm initial, final = 0.305381 0.305381 Force max component initial, final = 0.183664 0.183664 Final line search alpha, max atom move = 1.0385e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4555 | 1.4555 | 1.4555 | 0.0 | 95.25 Neigh | 0.0036683 | 0.0036683 | 0.0036683 | 0.0 | 0.24 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440 -10.045875 -10.045875 45.208338 24.645314 49.062704 61.916996 -10.045875 0 441 -10.045875 -10.045875 45.208338 24.645314 49.062704 61.916996 -10.045875 0 Loop time of 1.52829 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 = -10.0458753938 -10.0458753938 -10.0458753938 Force two-norm initial, final = 0.294767 0.294767 Force max component initial, final = 0.162543 0.162543 Final line search alpha, max atom move = 1.17344e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4353 | 1.4353 | 1.4353 | 0.0 | 93.92 Neigh | 0.044426 | 0.044426 | 0.044426 | 0.0 | 2.91 Comm | 0.0023067 | 0.0023067 | 0.0023067 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441 -10.047357 -10.047357 42.035909 25.855369 47.652396 52.599964 -10.047357 0 442 -10.047357 -10.047357 42.035909 25.855369 47.652396 52.599964 -10.047357 0 Loop time of 1.53432 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 = -10.0473572183 -10.0473572183 -10.0473572183 Force two-norm initial, final = 0.284067 0.284067 Force max component initial, final = 0.138084 0.138084 Final line search alpha, max atom move = 1.38129e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 92.87 Neigh | 0.044463 | 0.044463 | 0.044463 | 0.0 | 2.90 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.04214 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442 -10.048996 -10.048996 38.632829 27.060957 46.106605 42.730925 -10.048996 0 443 -10.048996 -10.048996 38.632829 27.060957 46.106605 42.730925 -10.048996 0 Loop time of 1.53924 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 = -10.0489961135 -10.0489961135 -10.0489961135 Force two-norm initial, final = 0.274721 0.274721 Force max component initial, final = 0.121038 0.121038 Final line search alpha, max atom move = 1.57583e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4256 | 1.4256 | 1.4256 | 0.0 | 92.62 Neigh | 0.0036631 | 0.0036631 | 0.0036631 | 0.0 | 0.24 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.08706 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68558 ave 68558 max 68558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68558 Ave neighs/atom = 591.017 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 : 443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443 -10.05048 -10.05048 35.424396 28.364921 44.556632 33.351636 -10.05048 0 444 -10.05048 -10.05048 35.424396 28.364921 44.556632 33.351636 -10.05048 0 Loop time of 1.50746 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 = -10.0504803011 -10.0504803011 -10.0504803011 Force two-norm initial, final = 0.268117 0.268117 Force max component initial, final = 0.116969 0.116969 Final line search alpha, max atom move = 1.63064e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 95.46 Neigh | 0.003613 | 0.003613 | 0.003613 | 0.0 | 0.24 Comm | 0.02276 | 0.02276 | 0.02276 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.04199 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444 -10.051795 -10.051795 32.610292 29.629761 43.133901 25.067214 -10.051795 0 445 -10.051795 -10.051795 32.610292 29.629761 43.133901 25.067214 -10.051795 0 Loop time of 1.50756 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 = -10.0517953514 -10.0517953514 -10.0517953514 Force two-norm initial, final = 0.264224 0.264224 Force max component initial, final = 0.113234 0.113234 Final line search alpha, max atom move = 1.68443e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 95.44 Neigh | 0.0037332 | 0.0037332 | 0.0037332 | 0.0 | 0.25 Comm | 0.039102 | 0.039102 | 0.039102 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445 -10.052754 -10.052754 30.511009 30.878143 41.793412 18.86147 -10.052754 0 446 -10.052754 -10.052754 30.511009 30.878143 41.793412 18.86147 -10.052754 0 Loop time of 1.50352 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 = -10.0527544158 -10.0527544158 -10.0527544158 Force two-norm initial, final = 0.262542 0.262542 Force max component initial, final = 0.109715 0.109715 Final line search alpha, max atom move = 1.73846e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042941 | 0.042941 | 0.042941 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005543 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446 -10.053288 -10.053288 29.337112 32.104278 40.655858 15.251201 -10.053288 0 447 -10.053288 -10.053288 29.337112 32.104278 40.655858 15.251201 -10.053288 0 Loop time of 1.52908 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 = -10.053288011 -10.053288011 -10.053288011 Force two-norm initial, final = 0.262109 0.262109 Force max component initial, final = 0.106729 0.106729 Final line search alpha, max atom move = 1.7871e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4846 | 1.4846 | 1.4846 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447 -10.053243 -10.053243 29.333884 33.210868 39.768245 15.022538 -10.053243 0 448 -10.053243 -10.053243 29.333884 33.210868 39.768245 15.022538 -10.053243 0 Loop time of 1.57807 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 = -10.0532430164 -10.0532430164 -10.0532430164 Force two-norm initial, final = 0.262173 0.262173 Force max component initial, final = 0.104399 0.104399 Final line search alpha, max atom move = 9.13493e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5334 | 1.5334 | 1.5334 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.02606 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448 -10.052725 -10.052725 30.513174 34.11585 39.114197 18.309475 -10.052725 0 449 -10.052725 -10.052725 30.513174 34.11585 39.114197 18.309475 -10.052725 0 Loop time of 1.57459 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 = -10.0527252977 -10.0527252977 -10.0527252977 Force two-norm initial, final = 0.262444 0.262444 Force max component initial, final = 0.102682 0.102682 Final line search alpha, max atom move = 9.28768e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5136 | 1.5136 | 1.5136 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.05876 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449 -10.051551 -10.051551 33.065538 34.808448 38.75471 25.633455 -10.051551 0 450 -10.051551 -10.051551 33.065538 34.808448 38.75471 25.633455 -10.051551 0 Loop time of 1.59845 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 = -10.0515506945 -10.0515506945 -10.0515506945 Force two-norm initial, final = 0.264122 0.264122 Force max component initial, final = 0.101738 0.101738 Final line search alpha, max atom move = 9.37383e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 95.70 Neigh | 0.040359 | 0.040359 | 0.040359 | 0.0 | 2.52 Comm | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450 -10.049822 -10.049822 36.915185 35.139791 38.61935 36.986416 -10.049822 0 451 -10.049822 -10.049822 36.915185 35.139791 38.61935 36.986416 -10.049822 0 Loop time of 1.60823 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 = -10.0498224611 -10.0498224611 -10.0498224611 Force two-norm initial, final = 0.269295 0.269295 Force max component initial, final = 0.101383 0.101383 Final line search alpha, max atom move = 9.40669e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 93.42 Neigh | 0.040412 | 0.040412 | 0.040412 | 0.0 | 2.51 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451 -10.047348 -10.047348 42.16038 35.270177 38.787886 52.423075 -10.047348 0 452 -10.047348 -10.047348 42.16038 35.270177 38.787886 52.423075 -10.047348 0 Loop time of 1.53498 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 = -10.04734773 -10.04734773 -10.04734773 Force two-norm initial, final = 0.281578 0.281578 Force max component initial, final = 0.13762 0.13762 Final line search alpha, max atom move = 1.38596e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4661 | 1.4661 | 1.4661 | 0.0 | 95.52 Neigh | 0.040564 | 0.040564 | 0.040564 | 0.0 | 2.64 Comm | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020396 | 0.020396 | 0.020396 | 0.0 | 1.33 Other | | 0.005468 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452 -10.044261 -10.044261 48.595609 34.976895 39.226994 71.582937 -10.044261 0 453 -10.044261 -10.044261 48.595609 34.976895 39.226994 71.582937 -10.044261 0 Loop time of 1.51114 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 = -10.0442614314 -10.0442614314 -10.0442614314 Force two-norm initial, final = 0.303905 0.303905 Force max component initial, final = 0.187918 0.187918 Final line search alpha, max atom move = 1.01499e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 99.23 Neigh | 0.0037 | 0.0037 | 0.0037 | 0.0 | 0.24 Comm | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.00539 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453 -10.040688 -10.040688 55.9692 34.267481 39.847153 93.792967 -10.040688 0 454 -10.040688 -10.040688 55.9692 34.267481 39.847153 93.792967 -10.040688 0 Loop time of 1.52942 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 = -10.0406880034 -10.0406880034 -10.0406880034 Force two-norm initial, final = 0.337636 0.337636 Force max component initial, final = 0.246223 0.246223 Final line search alpha, max atom move = 7.74643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 97.91 Neigh | 0.0036051 | 0.0036051 | 0.0036051 | 0.0 | 0.24 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.005391 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454 -10.036836 -10.036836 63.914734 33.020321 40.494648 118.22923 -10.036836 0 455 -10.036836 -10.036836 63.914734 33.020321 40.494648 118.22923 -10.036836 0 Loop time of 1.53475 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 = -10.036835979 -10.036835979 -10.036835979 Force two-norm initial, final = 0.381816 0.381816 Force max component initial, final = 0.310373 0.310373 Final line search alpha, max atom move = 6.14535e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 97.92 Neigh | 0.0036919 | 0.0036919 | 0.0036919 | 0.0 | 0.24 Comm | 0.002449 | 0.002449 | 0.002449 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455 -10.032794 -10.032794 72.114111 31.394793 41.351627 143.59591 -10.032794 0 456 -10.032794 -10.032794 72.114111 31.394793 41.351627 143.59591 -10.032794 0 Loop time of 1.52879 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 = -10.0327944816 -10.0327944816 -10.0327944816 Force two-norm initial, final = 0.433397 0.433397 Force max component initial, final = 0.376965 0.376965 Final line search alpha, max atom move = 5.05976e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 95.23 Neigh | 0.024373 | 0.024373 | 0.024373 | 0.0 | 1.59 Comm | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456 -10.028884 -10.028884 80.04387 29.48158 42.121454 168.52858 -10.028884 0 457 -10.028884 -10.028884 80.04387 29.48158 42.121454 168.52858 -10.028884 0 Loop time of 1.51297 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 = -10.0288836501 -10.0288836501 -10.0288836501 Force two-norm initial, final = 0.487895 0.487895 Force max component initial, final = 0.442417 0.442417 Final line search alpha, max atom move = 4.3112e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 99.23 Neigh | 0.003705 | 0.003705 | 0.003705 | 0.0 | 0.24 Comm | 0.0024352 | 0.0024352 | 0.0024352 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.005397 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457 -10.025299 -10.025299 87.264123 27.476974 42.861138 191.45426 -10.025299 0 458 -10.025299 -10.025299 87.264123 27.476974 42.861138 191.45426 -10.025299 0 Loop time of 1.50369 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 = -10.0252993764 -10.0252993764 -10.0252993764 Force two-norm initial, final = 0.540429 0.540429 Force max component initial, final = 0.502601 0.502601 Final line search alpha, max atom move = 3.79495e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.472 | 1.472 | 1.472 | 0.0 | 97.90 Neigh | 0.0036957 | 0.0036957 | 0.0036957 | 0.0 | 0.25 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.00523 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458 -10.022315 -10.022315 93.287253 25.584705 43.518324 210.75873 -10.022315 0 459 -10.022315 -10.022315 93.287253 25.584705 43.518324 210.75873 -10.022315 0 Loop time of 1.55041 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 = -10.0223148757 -10.0223148757 -10.0223148757 Force two-norm initial, final = 0.585999 0.585999 Force max component initial, final = 0.553279 0.553279 Final line search alpha, max atom move = 3.44736e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 92.68 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 2.87 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Other | | 0.0461 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459 -10.020116 -10.020116 97.727064 24.095975 44.018065 225.06715 -10.020116 0 460 -10.020116 -10.020116 97.727064 24.095975 44.018065 225.06715 -10.020116 0 Loop time of 1.51258 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 = -10.0201164345 -10.0201164345 -10.0201164345 Force two-norm initial, final = 0.620408 0.620408 Force max component initial, final = 0.590841 0.590841 Final line search alpha, max atom move = 3.22819e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 96.54 Neigh | 0.0036261 | 0.0036261 | 0.0036261 | 0.0 | 0.24 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460 -10.018825 -10.018825 100.30491 23.200458 44.305046 233.40922 -10.018825 0 461 -10.018825 -10.018825 100.30491 23.200458 44.305046 233.40922 -10.018825 0 Loop time of 1.6084 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 = -10.01882538 -10.01882538 -10.01882538 Force two-norm initial, final = 0.640682 0.640682 Force max component initial, final = 0.61274 0.61274 Final line search alpha, max atom move = 1.55641e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 97.98 Neigh | 0.003639 | 0.003639 | 0.003639 | 0.0 | 0.23 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.005747 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461 -10.018635 -10.018635 100.76395 22.977124 44.351238 234.96349 -10.018635 0 462 -10.018635 -10.018635 100.76395 22.977124 44.351238 234.96349 -10.018635 0 Loop time of 1.60307 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 = -10.0186349235 -10.0186349235 -10.0186349235 Force two-norm initial, final = 0.644452 0.644452 Force max component initial, final = 0.616821 0.616821 Final line search alpha, max atom move = 1.54611e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 94.18 Neigh | 0.024043 | 0.024043 | 0.024043 | 0.0 | 1.50 Comm | 0.022865 | 0.022865 | 0.022865 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020418 | 0.020418 | 0.020418 | 0.0 | 1.27 Other | | 0.02605 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462 -10.019466 -10.019466 99.142915 23.471737 44.173286 229.78372 -10.019466 0 463 -10.019466 -10.019466 99.142915 23.471737 44.173286 229.78372 -10.019466 0 Loop time of 1.59822 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 = -10.0194656093 -10.0194656093 -10.0194656093 Force two-norm initial, final = 0.631813 0.631813 Force max component initial, final = 0.603223 0.603223 Final line search alpha, max atom move = 1.58097e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.525 | 1.525 | 1.525 | 0.0 | 95.42 Neigh | 0.024052 | 0.024052 | 0.024052 | 0.0 | 1.50 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.02628 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463 -10.021336 -10.021336 95.495713 24.581705 43.751961 218.15347 -10.021336 0 464 -10.021336 -10.021336 95.495713 24.581705 43.751961 218.15347 -10.021336 0 Loop time of 1.52022 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 = -10.0213363971 -10.0213363971 -10.0213363971 Force two-norm initial, final = 0.60363 0.60363 Force max component initial, final = 0.572691 0.572691 Final line search alpha, max atom move = 3.3305e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 95.50 Neigh | 0.044282 | 0.044282 | 0.044282 | 0.0 | 2.91 Comm | 0.002321 | 0.002321 | 0.002321 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.0217 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464 -10.023938 -10.023938 90.209259 26.335457 43.192747 201.09957 -10.023938 0 465 -10.023938 -10.023938 90.209259 26.335457 43.192747 201.09957 -10.023938 0 Loop time of 1.5462 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 = -10.023938087 -10.023938087 -10.023938087 Force two-norm initial, final = 0.562984 0.562984 Force max component initial, final = 0.527922 0.527922 Final line search alpha, max atom move = 3.61294e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 95.32 Neigh | 0.0035739 | 0.0035739 | 0.0035739 | 0.0 | 0.23 Comm | 0.043022 | 0.043022 | 0.043022 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465 -10.0273 -10.0273 83.480419 28.279154 42.473751 179.68835 -10.0273 0 466 -10.0273 -10.0273 83.480419 28.279154 42.473751 179.68835 -10.0273 0 Loop time of 1.52576 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 = -10.0272998195 -10.0272998195 -10.0272998195 Force two-norm initial, final = 0.513103 0.513103 Force max component initial, final = 0.471714 0.471714 Final line search alpha, max atom move = 4.04345e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 95.52 Neigh | 0.0035789 | 0.0035789 | 0.0035789 | 0.0 | 0.23 Comm | 0.043056 | 0.043056 | 0.043056 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Other | | 0.02169 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466 -10.031003 -10.031003 75.893806 30.35527 41.74012 155.58603 -10.031003 0 467 -10.031003 -10.031003 75.893806 30.35527 41.74012 155.58603 -10.031003 0 Loop time of 1.52952 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 = -10.0310027872 -10.0310027872 -10.0310027872 Force two-norm initial, final = 0.45913 0.45913 Force max component initial, final = 0.408441 0.408441 Final line search alpha, max atom move = 4.66983e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4567 | 1.4567 | 1.4567 | 0.0 | 95.24 Neigh | 0.0036423 | 0.0036423 | 0.0036423 | 0.0 | 0.24 Comm | 0.0024745 | 0.0024745 | 0.0024745 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.06662 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467 -10.035029 -10.035029 67.751509 32.157617 40.923629 130.17328 -10.035029 0 468 -10.035029 -10.035029 67.751509 32.157617 40.923629 130.17328 -10.035029 0 Loop time of 1.50772 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 = -10.03502881 -10.03502881 -10.03502881 Force two-norm initial, final = 0.405428 0.405428 Force max component initial, final = 0.341728 0.341728 Final line search alpha, max atom move = 5.58149e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 94.38 Neigh | 0.040325 | 0.040325 | 0.040325 | 0.0 | 2.67 Comm | 0.039077 | 0.039077 | 0.039077 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005323 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468 -10.038967 -10.038967 59.653635 33.566422 40.168653 105.22583 -10.038967 0 469 -10.038967 -10.038967 59.653635 33.566422 40.168653 105.22583 -10.038967 0 Loop time of 1.50652 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 = -10.0389674762 -10.0389674762 -10.0389674762 Force two-norm initial, final = 0.35741 0.35741 Force max component initial, final = 0.276236 0.276236 Final line search alpha, max atom move = 6.90477e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.434 | 1.434 | 1.434 | 0.0 | 95.19 Neigh | 0.003665 | 0.003665 | 0.003665 | 0.0 | 0.24 Comm | 0.043069 | 0.043069 | 0.043069 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 -10.042556 -10.042556 52.066718 34.65757 39.61841 81.924173 -10.042556 0 470 -10.042556 -10.042556 52.066718 34.65757 39.61841 81.924173 -10.042556 0 Loop time of 1.52861 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 = -10.0425559228 -10.0425559228 -10.0425559228 Force two-norm initial, final = 0.318772 0.318772 Force max component initial, final = 0.215065 0.215065 Final line search alpha, max atom move = 8.86869e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 95.51 Neigh | 0.040279 | 0.040279 | 0.040279 | 0.0 | 2.63 Comm | 0.0024137 | 0.0024137 | 0.0024137 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470 -10.045833 -10.045833 45.190559 35.208679 39.092883 61.270116 -10.045833 0 471 -10.045833 -10.045833 45.190559 35.208679 39.092883 61.270116 -10.045833 0 Loop time of 1.53348 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 = -10.0458329565 -10.0458329565 -10.0458329565 Force two-norm initial, final = 0.291158 0.291158 Force max component initial, final = 0.160845 0.160845 Final line search alpha, max atom move = 1.18583e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4033 | 1.4033 | 1.4033 | 0.0 | 91.51 Neigh | 0.0445 | 0.0445 | 0.0445 | 0.0 | 2.90 Comm | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.08319 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471 -10.048604 -10.048604 39.355305 35.292435 38.779571 43.99391 -10.048604 0 472 -10.048604 -10.048604 39.355305 35.292435 38.779571 43.99391 -10.048604 0 Loop time of 1.53411 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 = -10.0486039998 -10.0486039998 -10.0486039998 Force two-norm initial, final = 0.274358 0.274358 Force max component initial, final = 0.115492 0.115492 Final line search alpha, max atom move = 1.6515e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 94.21 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 2.90 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02165 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472 -10.05074 -10.05074 34.788495 34.986316 38.724149 30.655022 -10.05074 0 473 -10.05074 -10.05074 34.788495 34.986316 38.724149 30.655022 -10.05074 0 Loop time of 1.60051 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 = -10.0507396032 -10.0507396032 -10.0507396032 Force two-norm initial, final = 0.266079 0.266079 Force max component initial, final = 0.101658 0.101658 Final line search alpha, max atom move = 9.38123e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5115 | 1.5115 | 1.5115 | 0.0 | 94.44 Neigh | 0.040231 | 0.040231 | 0.040231 | 0.0 | 2.51 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473 -10.052171 -10.052171 31.617337 34.423162 38.928979 21.499869 -10.052171 0 474 -10.052171 -10.052171 31.617337 34.423162 38.928979 21.499869 -10.052171 0 Loop time of 1.56131 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 = -10.0521705138 -10.0521705138 -10.0521705138 Force two-norm initial, final = 0.263042 0.263042 Force max component initial, final = 0.102195 0.102195 Final line search alpha, max atom move = 9.33187e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5208 | 1.5208 | 1.5208 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021777 | 0.0021777 | 0.0021777 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.0383 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474 -10.052971 -10.052971 29.806883 33.657015 39.436011 16.327624 -10.052971 0 475 -10.052971 -10.052971 29.806883 33.657015 39.436011 16.327624 -10.052971 0 Loop time of 1.60401 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 = -10.052970789 -10.052970789 -10.052970789 Force two-norm initial, final = 0.262322 0.262322 Force max component initial, final = 0.103526 0.103526 Final line search alpha, max atom move = 9.21189e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5754 | 1.5754 | 1.5754 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023124 | 0.0023124 | 0.0023124 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Other | | 0.02623 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475 -10.053213 -10.053213 29.274129 32.669365 40.225937 14.927085 -10.053213 0 476 -10.053213 -10.053213 29.274129 32.669365 40.225937 14.927085 -10.053213 0 Loop time of 1.48778 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 = -10.0532125506 -10.0532125506 -10.0532125506 Force two-norm initial, final = 0.262236 0.262236 Force max component initial, final = 0.1056 0.1056 Final line search alpha, max atom move = 1.8062e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.005504 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476 -10.052837 -10.052837 29.991155 31.642656 41.248744 17.082065 -10.052837 0 477 -10.052837 -10.052837 29.991155 31.642656 41.248744 17.082065 -10.052837 0 Loop time of 1.50616 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 = -10.0528367557 -10.0528367557 -10.0528367557 Force two-norm initial, final = 0.262545 0.262545 Force max component initial, final = 0.108285 0.108285 Final line search alpha, max atom move = 1.76141e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4782 | 1.4782 | 1.4782 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.005421 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477 -10.051969 -10.051969 31.750511 30.53928 42.50776 22.204492 -10.051969 0 478 -10.051969 -10.051969 31.750511 30.53928 42.50776 22.204492 -10.051969 0 Loop time of 1.50618 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 = -10.0519686015 -10.0519686015 -10.0519686015 Force two-norm initial, final = 0.26371 0.26371 Force max component initial, final = 0.11159 0.11159 Final line search alpha, max atom move = 1.70924e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478 -10.051035 -10.051035 33.819942 30.915755 42.451392 28.092677 -10.051035 0 479 -10.051035 -10.051035 33.819942 30.915755 42.451392 28.092677 -10.051035 0 Loop time of 1.52773 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 = -10.0510353039 -10.0510353039 -10.0510353039 Force two-norm initial, final = 0.26558 0.26558 Force max component initial, final = 0.111442 0.111442 Final line search alpha, max atom move = 1.71151e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 95.51 Neigh | 0.040318 | 0.040318 | 0.040318 | 0.0 | 2.64 Comm | 0.0024107 | 0.0024107 | 0.0024107 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479 -10.049621 -10.049621 36.857373 29.648415 43.80369 37.120015 -10.049621 0 480 -10.049621 -10.049621 36.857373 29.648415 43.80369 37.120015 -10.049621 0 Loop time of 1.53527 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 = -10.0496212114 -10.0496212114 -10.0496212114 Force two-norm initial, final = 0.270392 0.270392 Force max component initial, final = 0.114992 0.114992 Final line search alpha, max atom move = 1.65867e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5034 | 1.5034 | 1.5034 | 0.0 | 97.92 Neigh | 0.023927 | 0.023927 | 0.023927 | 0.0 | 1.56 Comm | 0.002445 | 0.002445 | 0.002445 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.005439 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480 -10.047901 -10.047901 40.466913 28.356833 45.310988 47.732917 -10.047901 0 481 -10.047901 -10.047901 40.466913 28.356833 45.310988 47.732917 -10.047901 0 Loop time of 1.51056 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 = -10.0479010229 -10.0479010229 -10.0479010229 Force two-norm initial, final = 0.278806 0.278806 Force max component initial, final = 0.125307 0.125307 Final line search alpha, max atom move = 1.52214e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 95.47 Neigh | 0.040418 | 0.040418 | 0.040418 | 0.0 | 2.68 Comm | 0.0023119 | 0.0023119 | 0.0023119 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481 -10.04619 -10.04619 44.21569 26.98004 46.772243 58.894786 -10.04619 0 482 -10.04619 -10.04619 44.21569 26.98004 46.772243 58.894786 -10.04619 0 Loop time of 1.50698 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 = -10.0461897764 -10.0461897764 -10.0461897764 Force two-norm initial, final = 0.290314 0.290314 Force max component initial, final = 0.154609 0.154609 Final line search alpha, max atom move = 1.23366e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 96.82 Neigh | 0.0036597 | 0.0036597 | 0.0036597 | 0.0 | 0.24 Comm | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.04193 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68438 ave 68438 max 68438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68438 Ave neighs/atom = 589.983 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 : 482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482 -10.044396 -10.044396 47.973968 25.680653 48.237614 70.003637 -10.044396 0 483 -10.044396 -10.044396 47.973968 25.680653 48.237614 70.003637 -10.044396 0 Loop time of 1.52965 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 = -10.0443962304 -10.0443962304 -10.0443962304 Force two-norm initial, final = 0.304447 0.304447 Force max component initial, final = 0.183772 0.183772 Final line search alpha, max atom move = 1.03789e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 95.79 Neigh | 0.040465 | 0.040465 | 0.040465 | 0.0 | 2.65 Comm | 0.0022924 | 0.0022924 | 0.0022924 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.02156 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483 -10.042748 -10.042748 51.375262 24.540086 49.617047 79.968653 -10.042748 0 484 -10.042748 -10.042748 51.375262 24.540086 49.617047 79.968653 -10.042748 0 Loop time of 1.5267 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 = -10.0427484572 -10.0427484572 -10.0427484572 Force two-norm initial, final = 0.319102 0.319102 Force max component initial, final = 0.209932 0.209932 Final line search alpha, max atom move = 9.08556e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 96.85 Neigh | 0.040315 | 0.040315 | 0.040315 | 0.0 | 2.64 Comm | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.00535 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484 -10.041506 -10.041506 54.049101 23.54223 50.649106 87.955966 -10.041506 0 485 -10.041506 -10.041506 54.049101 23.54223 50.649106 87.955966 -10.041506 0 Loop time of 1.53223 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 = -10.0415061883 -10.0415061883 -10.0415061883 Force two-norm initial, final = 0.331848 0.331848 Force max component initial, final = 0.2309 0.2309 Final line search alpha, max atom move = 8.2605e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 96.58 Neigh | 0.024113 | 0.024113 | 0.024113 | 0.0 | 1.57 Comm | 0.02276 | 0.02276 | 0.02276 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.005422 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485 -10.040664 -10.040664 55.860073 22.845447 51.325387 93.409385 -10.040664 0 486 -10.040664 -10.040664 55.860073 22.845447 51.325387 93.409385 -10.040664 0 Loop time of 1.53315 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 = -10.0406643373 -10.0406643373 -10.0406643373 Force two-norm initial, final = 0.341046 0.341046 Force max component initial, final = 0.245216 0.245216 Final line search alpha, max atom move = 7.77824e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 93.92 Neigh | 0.024076 | 0.024076 | 0.024076 | 0.0 | 1.57 Comm | 0.043178 | 0.043178 | 0.043178 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035 ave 9035 max 9035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486 -10.040401 -10.040401 56.578016 22.494483 51.603911 95.635655 -10.040401 0 487 -10.040401 -10.040401 56.578016 22.494483 51.603911 95.635655 -10.040401 0 Loop time of 1.53025 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 = -10.0404008292 -10.0404008292 -10.0404008292 Force two-norm initial, final = 0.344841 0.344841 Force max component initial, final = 0.25106 0.25106 Final line search alpha, max atom move = 7.59717e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4204 | 1.4204 | 1.4204 | 0.0 | 92.82 Neigh | 0.024208 | 0.024208 | 0.024208 | 0.0 | 1.58 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.06686 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487 -10.040631 -10.040631 56.225144 22.459413 51.458034 94.757985 -10.040631 0 488 -10.040631 -10.040631 56.225144 22.459413 51.458034 94.757985 -10.040631 0 Loop time of 1.52951 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 = -10.040631453 -10.040631453 -10.040631453 Force two-norm initial, final = 0.343194 0.343194 Force max component initial, final = 0.248756 0.248756 Final line search alpha, max atom move = 7.66754e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4973 | 1.4973 | 1.4973 | 0.0 | 97.89 Neigh | 0.0038722 | 0.0038722 | 0.0038722 | 0.0 | 0.25 Comm | 0.0024672 | 0.0024672 | 0.0024672 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488 -10.041285 -10.041285 54.870077 22.961989 50.924804 90.723439 -10.041285 0 489 -10.041285 -10.041285 54.870077 22.961989 50.924804 90.723439 -10.041285 0 Loop time of 1.51653 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 = -10.0412850264 -10.0412850264 -10.0412850264 Force two-norm initial, final = 0.336226 0.336226 Force max component initial, final = 0.238165 0.238165 Final line search alpha, max atom move = 8.00852e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 97.90 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.24 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Other | | 0.005363 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489 -10.042405 -10.042405 52.549538 23.750623 50.052218 83.845774 -10.042405 0 490 -10.042405 -10.042405 52.549538 23.750623 50.052218 83.845774 -10.042405 0 Loop time of 1.53383 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 = -10.0424045424 -10.0424045424 -10.0424045424 Force two-norm initial, final = 0.324865 0.324865 Force max component initial, final = 0.22011 0.22011 Final line search alpha, max atom move = 8.66544e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4448 | 1.4448 | 1.4448 | 0.0 | 94.19 Neigh | 0.0037367 | 0.0037367 | 0.0037367 | 0.0 | 0.24 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.06255 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490 -10.043846 -10.043846 49.491426 24.879625 48.878946 74.715706 -10.043846 0 491 -10.043846 -10.043846 49.491426 24.879625 48.878946 74.715706 -10.043846 0 Loop time of 1.53317 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 = -10.0438464798 -10.0438464798 -10.0438464798 Force two-norm initial, final = 0.310912 0.310912 Force max component initial, final = 0.196142 0.196142 Final line search alpha, max atom move = 9.72433e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4439 | 1.4439 | 1.4439 | 0.0 | 94.18 Neigh | 0.024169 | 0.024169 | 0.024169 | 0.0 | 1.58 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04223 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491 -10.045492 -10.045492 45.944072 26.176086 47.546603 64.109528 -10.045492 0 492 -10.045492 -10.045492 45.944072 26.176086 47.546603 64.109528 -10.045492 0 Loop time of 1.53315 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 = -10.0454919844 -10.0454919844 -10.0454919844 Force two-norm initial, final = 0.296534 0.296534 Force max component initial, final = 0.168299 0.168299 Final line search alpha, max atom move = 1.13331e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 92.60 Neigh | 0.044521 | 0.044521 | 0.044521 | 0.0 | 2.90 Comm | 0.0023334 | 0.0023334 | 0.0023334 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.0665 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492 -10.047322 -10.047322 42.106372 27.445306 46.056965 52.816847 -10.047322 0 493 -10.047322 -10.047322 42.106372 27.445306 46.056965 52.816847 -10.047322 0 Loop time of 1.53295 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 = -10.047322229 -10.047322229 -10.047322229 Force two-norm initial, final = 0.283488 0.283488 Force max component initial, final = 0.138654 0.138654 Final line search alpha, max atom move = 1.37562e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 92.85 Neigh | 0.044497 | 0.044497 | 0.044497 | 0.0 | 2.90 Comm | 0.0023608 | 0.0023608 | 0.0023608 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.06263 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493 -10.049074 -10.049074 38.376306 28.78947 44.535639 41.80381 -10.049074 0 494 -10.049074 -10.049074 38.376306 28.78947 44.535639 41.80381 -10.049074 0 Loop time of 1.52707 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 = -10.0490743196 -10.0490743196 -10.0490743196 Force two-norm initial, final = 0.273503 0.273503 Force max component initial, final = 0.116914 0.116914 Final line search alpha, max atom move = 1.63141e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4586 | 1.4586 | 1.4586 | 0.0 | 95.51 Neigh | 0.0037069 | 0.0037069 | 0.0037069 | 0.0 | 0.24 Comm | 0.039007 | 0.039007 | 0.039007 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494 -10.050704 -10.050704 34.984884 30.022047 43.063166 31.869439 -10.050704 0 495 -10.050704 -10.050704 34.984884 30.022047 43.063166 31.869439 -10.050704 0 Loop time of 1.53385 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 = -10.0507042955 -10.0507042955 -10.0507042955 Force two-norm initial, final = 0.266954 0.266954 Force max component initial, final = 0.113048 0.113048 Final line search alpha, max atom move = 1.6872e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4611 | 1.4611 | 1.4611 | 0.0 | 95.25 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 2.90 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.005446 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495 -10.051903 -10.051903 32.352871 31.244318 41.76823 24.046067 -10.051903 0 496 -10.051903 -10.051903 32.352871 31.244318 41.76823 24.046067 -10.051903 0 Loop time of 1.53456 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 = -10.0519029262 -10.0519029262 -10.0519029262 Force two-norm initial, final = 0.263753 0.263753 Force max component initial, final = 0.109649 0.109649 Final line search alpha, max atom move = 1.7395e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4456 | 1.4456 | 1.4456 | 0.0 | 94.20 Neigh | 0.020009 | 0.020009 | 0.020009 | 0.0 | 1.30 Comm | 0.0023632 | 0.0023632 | 0.0023632 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.06657 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496 -10.052658 -10.052658 30.652453 32.356507 40.737628 18.863222 -10.052658 0 497 -10.052658 -10.052658 30.652453 32.356507 40.737628 18.863222 -10.052658 0 Loop time of 1.50885 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 = -10.052657577 -10.052657577 -10.052657577 Force two-norm initial, final = 0.262659 0.262659 Force max component initial, final = 0.106943 0.106943 Final line search alpha, max atom move = 1.78351e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020864 | 0.0020864 | 0.0020864 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497 -10.05291 -10.05291 30.059285 33.328161 39.898061 16.951632 -10.05291 0 498 -10.05291 -10.05291 30.059285 33.328161 39.898061 16.951632 -10.05291 0 Loop time of 1.57316 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 = -10.0529102358 -10.0529102358 -10.0529102358 Force two-norm initial, final = 0.262474 0.262474 Force max component initial, final = 0.104739 0.104739 Final line search alpha, max atom move = 9.10521e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5246 | 1.5246 | 1.5246 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022577 | 0.022577 | 0.022577 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498 -10.052573 -10.052573 30.734059 34.133563 39.379808 18.688807 -10.052573 0 499 -10.052573 -10.052573 30.734059 34.133563 39.379808 18.688807 -10.052573 0 Loop time of 1.57971 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 = -10.052572828 -10.052572828 -10.052572828 Force two-norm initial, final = 0.262795 0.262795 Force max component initial, final = 0.103379 0.103379 Final line search alpha, max atom move = 9.22504e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5514 | 1.5514 | 1.5514 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002197 | 0.002197 | 0.002197 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499 -10.05175 -10.05175 32.647055 34.638029 38.988015 24.315119 -10.05175 0 500 -10.05175 -10.05175 32.647055 34.638029 38.988015 24.315119 -10.05175 0 Loop time of 1.60259 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 = -10.0517503913 -10.0517503913 -10.0517503913 Force two-norm initial, final = 0.263849 0.263849 Force max component initial, final = 0.10235 0.10235 Final line search alpha, max atom move = 9.31774e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 94.43 Neigh | 0.024041 | 0.024041 | 0.024041 | 0.0 | 1.50 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.04645 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500 -10.050283 -10.050283 35.922908 34.789025 38.98902 33.990678 -10.050283 0 501 -10.050283 -10.050283 35.922908 34.789025 38.98902 33.990678 -10.050283 0 Loop time of 1.61962 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 = -10.0502827642 -10.0502827642 -10.0502827642 Force two-norm initial, final = 0.267703 0.267703 Force max component initial, final = 0.102353 0.102353 Final line search alpha, max atom move = 9.3175e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5711 | 1.5711 | 1.5711 | 0.0 | 97.00 Neigh | 0.003659 | 0.003659 | 0.003659 | 0.0 | 0.23 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501 -10.048066 -10.048066 40.592278 34.822987 39.257165 47.696682 -10.048066 0 502 -10.048066 -10.048066 40.592278 34.822987 39.257165 47.696682 -10.048066 0 Loop time of 1.52984 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 = -10.0480663563 -10.0480663563 -10.0480663563 Force two-norm initial, final = 0.277387 0.277387 Force max component initial, final = 0.125212 0.125212 Final line search alpha, max atom move = 1.52329e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4775 | 1.4775 | 1.4775 | 0.0 | 96.58 Neigh | 0.0037429 | 0.0037429 | 0.0037429 | 0.0 | 0.24 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502 -10.045247 -10.045247 46.44288 34.47942 39.842219 65.007 -10.045247 0 503 -10.045247 -10.045247 46.44288 34.47942 39.842219 65.007 -10.045247 0 Loop time of 1.53048 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 = -10.0452474765 -10.0452474765 -10.0452474765 Force two-norm initial, final = 0.295663 0.295663 Force max component initial, final = 0.170655 0.170655 Final line search alpha, max atom move = 1.11766e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4415 | 1.4415 | 1.4415 | 0.0 | 94.19 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 2.64 Comm | 0.002414 | 0.002414 | 0.002414 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.04606 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503 -10.042009 -10.042009 53.182901 33.711244 40.535437 85.302022 -10.042009 0 504 -10.042009 -10.042009 53.182901 33.711244 40.535437 85.302022 -10.042009 0 Loop time of 1.554 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 = -10.0420085898 -10.0420085898 -10.0420085898 Force two-norm initial, final = 0.324061 0.324061 Force max component initial, final = 0.223933 0.223933 Final line search alpha, max atom move = 8.5175e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 95.32 Neigh | 0.044482 | 0.044482 | 0.044482 | 0.0 | 2.86 Comm | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504 -10.038414 -10.038414 60.562797 32.477999 41.371436 107.83896 -10.038414 0 505 -10.038414 -10.038414 60.562797 32.477999 41.371436 107.83896 -10.038414 0 Loop time of 1.51759 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 = -10.0384135008 -10.0384135008 -10.0384135008 Force two-norm initial, final = 0.362482 0.362482 Force max component initial, final = 0.283096 0.283096 Final line search alpha, max atom move = 6.73746e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4449 | 1.4449 | 1.4449 | 0.0 | 95.21 Neigh | 0.0037549 | 0.0037549 | 0.0037549 | 0.0 | 0.25 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505 -10.0347 -10.0347 68.160322 30.917579 42.313341 131.25005 -10.0347 0 506 -10.0347 -10.0347 68.160322 30.917579 42.313341 131.25005 -10.0347 0 Loop time of 1.51299 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 = -10.0347001369 -10.0347001369 -10.0347001369 Force two-norm initial, final = 0.40799 0.40799 Force max component initial, final = 0.344554 0.344554 Final line search alpha, max atom move = 5.5357e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 96.82 Neigh | 0.0037079 | 0.0037079 | 0.0037079 | 0.0 | 0.25 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506 -10.03102 -10.03102 75.591997 29.118733 43.243334 154.41392 -10.03102 0 507 -10.03102 -10.03102 75.591997 29.118733 43.243334 154.41392 -10.03102 0 Loop time of 1.51259 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 = -10.0310197755 -10.0310197755 -10.0310197755 Force two-norm initial, final = 0.456997 0.456997 Force max component initial, final = 0.405364 0.405364 Final line search alpha, max atom move = 4.70528e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 96.55 Neigh | 0.0037258 | 0.0037258 | 0.0037258 | 0.0 | 0.25 Comm | 0.043101 | 0.043101 | 0.043101 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Other | | 0.005312 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507 -10.027716 -10.027716 82.318134 27.197612 44.101272 175.65552 -10.027716 0 508 -10.027716 -10.027716 82.318134 27.197612 44.101272 175.65552 -10.027716 0 Loop time of 1.51278 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 = -10.0277159068 -10.0277159068 -10.0277159068 Force two-norm initial, final = 0.504409 0.504409 Force max component initial, final = 0.461127 0.461127 Final line search alpha, max atom move = 4.13628e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 97.90 Neigh | 0.0036678 | 0.0036678 | 0.0036678 | 0.0 | 0.24 Comm | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508 -10.024929 -10.024929 87.964828 25.39663 44.837863 193.65999 -10.024929 0 509 -10.024929 -10.024929 87.964828 25.39663 44.837863 193.65999 -10.024929 0 Loop time of 1.533 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 = -10.0249291391 -10.0249291391 -10.0249291391 Force two-norm initial, final = 0.546018 0.546018 Force max component initial, final = 0.508392 0.508392 Final line search alpha, max atom move = 3.75173e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 96.58 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 0.24 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509 -10.022893 -10.022893 92.121075 23.979787 45.397808 206.98563 -10.022893 0 510 -10.022893 -10.022893 92.121075 23.979787 45.397808 206.98563 -10.022893 0 Loop time of 1.52947 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 = -10.0228932047 -10.0228932047 -10.0228932047 Force two-norm initial, final = 0.577483 0.577483 Force max component initial, final = 0.543374 0.543374 Final line search alpha, max atom move = 3.5102e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 97.91 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.25 Comm | 0.0023885 | 0.0023885 | 0.0023885 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510 -10.021718 -10.021718 94.525334 23.128032 45.703591 214.74438 -10.021718 0 511 -10.021718 -10.021718 94.525334 23.128032 45.703591 214.74438 -10.021718 0 Loop time of 1.51771 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 = -10.02171825 -10.02171825 -10.02171825 Force two-norm initial, final = 0.596017 0.596017 Force max component initial, final = 0.563742 0.563742 Final line search alpha, max atom move = 3.38337e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 93.87 Neigh | 0.044491 | 0.044491 | 0.044491 | 0.0 | 2.93 Comm | 0.022767 | 0.022767 | 0.022767 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511 -10.021535 -10.021535 94.973451 22.908748 45.761829 216.24978 -10.021535 0 512 -10.021535 -10.021535 94.973451 22.908748 45.761829 216.24978 -10.021535 0 Loop time of 1.54065 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 = -10.0215345061 -10.0215345061 -10.0215345061 Force two-norm initial, final = 0.599611 0.599611 Force max component initial, final = 0.567694 0.567694 Final line search alpha, max atom move = 3.35982e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4681 | 1.4681 | 1.4681 | 0.0 | 95.29 Neigh | 0.044379 | 0.044379 | 0.044379 | 0.0 | 2.88 Comm | 0.0024095 | 0.0024095 | 0.0024095 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512 -10.022341 -10.022341 93.444872 23.346084 45.542856 211.44568 -10.022341 0 513 -10.022341 -10.022341 93.444872 23.346084 45.542856 211.44568 -10.022341 0 Loop time of 1.52148 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 = -10.0223405791 -10.0223405791 -10.0223405791 Force two-norm initial, final = 0.588047 0.588047 Force max component initial, final = 0.555082 0.555082 Final line search alpha, max atom move = 3.43616e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4164 | 1.4164 | 1.4164 | 0.0 | 93.09 Neigh | 0.020001 | 0.020001 | 0.020001 | 0.0 | 1.31 Comm | 0.0023894 | 0.0023894 | 0.0023894 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.08262 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513 -10.023982 -10.023982 90.121037 24.427183 45.121948 200.81398 -10.023982 0 514 -10.023982 -10.023982 90.121037 24.427183 45.121948 200.81398 -10.023982 0 Loop time of 1.53321 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 = -10.0239822284 -10.0239822284 -10.0239822284 Force two-norm initial, final = 0.562756 0.562756 Force max component initial, final = 0.527172 0.527172 Final line search alpha, max atom move = 3.61808e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.26 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.24 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514 -10.026475 -10.026475 85.133194 26.014247 44.45278 184.93255 -10.026475 0 515 -10.026475 -10.026475 85.133194 26.014247 44.45278 184.93255 -10.026475 0 Loop time of 1.52786 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 = -10.0264748123 -10.0264748123 -10.0264748123 Force two-norm initial, final = 0.525571 0.525571 Force max component initial, final = 0.485481 0.485481 Final line search alpha, max atom move = 3.92878e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4144 | 1.4144 | 1.4144 | 0.0 | 92.58 Neigh | 0.044531 | 0.044531 | 0.044531 | 0.0 | 2.91 Comm | 0.022683 | 0.022683 | 0.022683 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515 -10.029624 -10.029624 78.837215 27.880419 43.602348 165.02888 -10.029624 0 516 -10.029624 -10.029624 78.837215 27.880419 43.602348 165.02888 -10.029624 0 Loop time of 1.50758 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 = -10.0296237885 -10.0296237885 -10.0296237885 Force two-norm initial, final = 0.480226 0.480226 Force max component initial, final = 0.43323 0.43323 Final line search alpha, max atom move = 4.40262e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4759 | 1.4759 | 1.4759 | 0.0 | 97.90 Neigh | 0.0035961 | 0.0035961 | 0.0035961 | 0.0 | 0.24 Comm | 0.0022974 | 0.0022974 | 0.0022974 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Other | | 0.02569 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516 -10.033003 -10.033003 71.810688 29.89722 42.751945 142.7829 -10.033003 0 517 -10.033003 -10.033003 71.810688 29.89722 42.751945 142.7829 -10.033003 0 Loop time of 1.50827 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 = -10.0330025635 -10.0330025635 -10.0330025635 Force two-norm initial, final = 0.431852 0.431852 Force max component initial, final = 0.37483 0.37483 Final line search alpha, max atom move = 5.08857e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 96.82 Neigh | 0.0036998 | 0.0036998 | 0.0036998 | 0.0 | 0.25 Comm | 0.0022767 | 0.0022767 | 0.0022767 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.00 Other | | 0.04191 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517 -10.036726 -10.036726 64.241442 31.598835 41.817318 119.30817 -10.036726 0 518 -10.036726 -10.036726 64.241442 31.598835 41.817318 119.30817 -10.036726 0 Loop time of 1.52869 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 = -10.0367257898 -10.0367257898 -10.0367257898 Force two-norm initial, final = 0.384044 0.384044 Force max component initial, final = 0.313205 0.313205 Final line search alpha, max atom move = 6.08978e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 95.51 Neigh | 0.040342 | 0.040342 | 0.040342 | 0.0 | 2.64 Comm | 0.0023184 | 0.0023184 | 0.0023184 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518 -10.040394 -10.040394 56.709652 32.974631 40.89496 96.259365 -10.040394 0 519 -10.040394 -10.040394 56.709652 32.974631 40.89496 96.259365 -10.040394 0 Loop time of 1.53378 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 = -10.0403936235 -10.0403936235 -10.0403936235 Force two-norm initial, final = 0.341782 0.341782 Force max component initial, final = 0.252698 0.252698 Final line search alpha, max atom move = 7.54794e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 95.25 Neigh | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 0.24 Comm | 0.02286 | 0.02286 | 0.02286 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519 -10.043752 -10.043752 49.665435 34.066531 40.121108 74.808668 -10.043752 0 520 -10.043752 -10.043752 49.665435 34.066531 40.121108 74.808668 -10.043752 0 Loop time of 1.52931 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 = -10.0437519962 -10.0437519962 -10.0437519962 Force two-norm initial, final = 0.30841 0.30841 Force max component initial, final = 0.196386 0.196386 Final line search alpha, max atom move = 9.71225e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4364 | 1.4364 | 1.4364 | 0.0 | 93.93 Neigh | 0.044407 | 0.044407 | 0.044407 | 0.0 | 2.90 Comm | 0.043076 | 0.043076 | 0.043076 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.005368 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520 -10.046688 -10.046688 43.41728 34.691881 39.581813 55.978146 -10.046688 0 521 -10.046688 -10.046688 43.41728 34.691881 39.581813 55.978146 -10.046688 0 Loop time of 1.50782 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 = -10.0466878349 -10.0466878349 -10.0466878349 Force two-norm initial, final = 0.285412 0.285412 Force max component initial, final = 0.146952 0.146952 Final line search alpha, max atom move = 1.29794e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 97.90 Neigh | 0.0036137 | 0.0036137 | 0.0036137 | 0.0 | 0.24 Comm | 0.022724 | 0.022724 | 0.022724 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.005318 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521 -10.049149 -10.049149 38.182631 34.936332 39.168503 40.443058 -10.049149 0 522 -10.049149 -10.049149 38.182631 34.936332 39.168503 40.443058 -10.049149 0 Loop time of 1.5704 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 = -10.0491489774 -10.0491489774 -10.0491489774 Force two-norm initial, final = 0.271874 0.271874 Force max component initial, final = 0.10617 0.10617 Final line search alpha, max atom move = 8.98251e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5587 | 1.5587 | 1.5587 | 0.0 | 99.25 Neigh | 0.003684 | 0.003684 | 0.003684 | 0.0 | 0.23 Comm | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005595 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522 -10.051005 -10.051005 34.188411 34.785613 39.026988 28.752633 -10.051005 0 523 -10.051005 -10.051005 34.188411 34.785613 39.026988 28.752633 -10.051005 0 Loop time of 1.58126 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 = -10.0510045125 -10.0510045125 -10.0510045125 Force two-norm initial, final = 0.265447 0.265447 Force max component initial, final = 0.102453 0.102453 Final line search alpha, max atom move = 9.30843e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 94.62 Neigh | 0.0036311 | 0.0036311 | 0.0036311 | 0.0 | 0.23 Comm | 0.0024598 | 0.0024598 | 0.0024598 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.07889 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523 -10.052264 -10.052264 31.50219 34.340037 39.119062 21.04747 -10.052264 0 524 -10.052264 -10.052264 31.50219 34.340037 39.119062 21.04747 -10.052264 0 Loop time of 1.55844 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 = -10.0522636427 -10.0522636427 -10.0522636427 Force two-norm initial, final = 0.263043 0.263043 Force max component initial, final = 0.102694 0.102694 Final line search alpha, max atom move = 9.28652e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04236 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524 -10.052797 -10.052797 30.245147 33.700683 39.55072 17.484038 -10.052797 0 525 -10.052797 -10.052797 30.245147 33.700683 39.55072 17.484038 -10.052797 0 Loop time of 1.57911 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 = -10.0527969757 -10.0527969757 -10.0527969757 Force two-norm initial, final = 0.262535 0.262535 Force max component initial, final = 0.103828 0.103828 Final line search alpha, max atom move = 9.18517e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4934 | 1.4934 | 1.4934 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022273 | 0.0022273 | 0.0022273 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.08341 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525 -10.052792 -10.052792 30.247472 32.87106 40.215499 17.655856 -10.052792 0 526 -10.052792 -10.052792 30.247472 32.87106 40.215499 17.655856 -10.052792 0 Loop time of 1.48251 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 = -10.0527922241 -10.0527922241 -10.0527922241 Force two-norm initial, final = 0.262516 0.262516 Force max component initial, final = 0.105573 0.105573 Final line search alpha, max atom move = 1.80667e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.06638 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526 -10.052188 -10.052188 31.48355 31.921341 41.208963 21.320345 -10.052188 0 527 -10.052188 -10.052188 31.48355 31.921341 41.208963 21.320345 -10.052188 0 Loop time of 1.4854 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 = -10.0521879135 -10.0521879135 -10.0521879135 Force two-norm initial, final = 0.263226 0.263226 Force max component initial, final = 0.108181 0.108181 Final line search alpha, max atom move = 1.76311e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020735 | 0.0020735 | 0.0020735 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.005344 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527 -10.051049 -10.051049 33.790652 30.928657 42.437096 28.006203 -10.051049 0 528 -10.051049 -10.051049 33.790652 30.928657 42.437096 28.006203 -10.051049 0 Loop time of 1.52605 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 = -10.0510490725 -10.0510490725 -10.0510490725 Force two-norm initial, final = 0.265544 0.265544 Force max component initial, final = 0.111405 0.111405 Final line search alpha, max atom move = 1.71209e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 93.11 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 1.31 Comm | 0.043126 | 0.043126 | 0.043126 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.04201 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528 -10.050016 -10.050016 36.035527 31.351314 42.297291 34.457976 -10.050016 0 529 -10.050016 -10.050016 36.035527 31.351314 42.297291 34.457976 -10.050016 0 Loop time of 1.51062 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 = -10.0500161798 -10.0500161798 -10.0500161798 Force two-norm initial, final = 0.268575 0.268575 Force max component initial, final = 0.111038 0.111038 Final line search alpha, max atom move = 1.71775e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 96.55 Neigh | 0.0036099 | 0.0036099 | 0.0036099 | 0.0 | 0.24 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529 -10.048351 -10.048351 39.623464 30.125889 43.605568 45.138934 -10.048351 0 530 -10.048351 -10.048351 39.623464 30.125889 43.605568 45.138934 -10.048351 0 Loop time of 1.51211 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 = -10.048350615 -10.048350615 -10.048350615 Force two-norm initial, final = 0.276051 0.276051 Force max component initial, final = 0.118498 0.118498 Final line search alpha, max atom move = 1.60961e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4188 | 1.4188 | 1.4188 | 0.0 | 93.83 Neigh | 0.0037301 | 0.0037301 | 0.0037301 | 0.0 | 0.25 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.06658 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530 -10.046382 -10.046382 43.76892 28.808634 45.015694 57.482432 -10.046382 0 531 -10.046382 -10.046382 43.76892 28.808634 45.015694 57.482432 -10.046382 0 Loop time of 1.50596 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 = -10.0463817534 -10.0463817534 -10.0463817534 Force two-norm initial, final = 0.288105 0.288105 Force max component initial, final = 0.150902 0.150902 Final line search alpha, max atom move = 1.26397e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4538 | 1.4538 | 1.4538 | 0.0 | 96.54 Neigh | 0.003624 | 0.003624 | 0.003624 | 0.0 | 0.24 Comm | 0.0023453 | 0.0023453 | 0.0023453 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531 -10.044333 -10.044333 48.100392 27.402248 46.494858 70.40407 -10.044333 0 532 -10.044333 -10.044333 48.100392 27.402248 46.494858 70.40407 -10.044333 0 Loop time of 1.5054 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 = -10.0443329251 -10.0443329251 -10.0443329251 Force two-norm initial, final = 0.304135 0.304135 Force max component initial, final = 0.184823 0.184823 Final line search alpha, max atom move = 1.03199e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 95.46 Neigh | 0.040315 | 0.040315 | 0.040315 | 0.0 | 2.68 Comm | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532 -10.042261 -10.042261 52.365039 26.04795 47.98029 83.066876 -10.042261 0 533 -10.042261 -10.042261 52.365039 26.04795 47.98029 83.066876 -10.042261 0 Loop time of 1.51047 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 = -10.0422608834 -10.0422608834 -10.0422608834 Force two-norm initial, final = 0.322838 0.322838 Force max component initial, final = 0.218065 0.218065 Final line search alpha, max atom move = 8.74669e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 93.86 Neigh | 0.044402 | 0.044402 | 0.044402 | 0.0 | 2.94 Comm | 0.0022941 | 0.0022941 | 0.0022941 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.04605 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533 -10.040446 -10.040446 56.145098 24.818825 49.23573 94.38074 -10.040446 0 534 -10.040446 -10.040446 56.145098 24.818825 49.23573 94.38074 -10.040446 0 Loop time of 1.53214 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 = -10.0404461239 -10.0404461239 -10.0404461239 Force two-norm initial, final = 0.34152 0.34152 Force max component initial, final = 0.247766 0.247766 Final line search alpha, max atom move = 7.69818e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 95.26 Neigh | 0.0035977 | 0.0035977 | 0.0035977 | 0.0 | 0.23 Comm | 0.043107 | 0.043107 | 0.043107 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.02578 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534 -10.039118 -10.039118 59.082129 23.656955 50.213816 103.37562 -10.039118 0 535 -10.039118 -10.039118 59.082129 23.656955 50.213816 103.37562 -10.039118 0 Loop time of 1.53322 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 = -10.0391179305 -10.0391179305 -10.0391179305 Force two-norm initial, final = 0.357418 0.357418 Force max component initial, final = 0.271379 0.271379 Final line search alpha, max atom move = 7.02835e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 96.59 Neigh | 0.044476 | 0.044476 | 0.044476 | 0.0 | 2.90 Comm | 0.0023508 | 0.0023508 | 0.0023508 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.005381 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535 -10.038144 -10.038144 61.127609 22.925553 50.888684 109.56859 -10.038144 0 536 -10.038144 -10.038144 61.127609 22.925553 50.888684 109.56859 -10.038144 0 Loop time of 1.5144 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 = -10.0381443986 -10.0381443986 -10.0381443986 Force two-norm initial, final = 0.368956 0.368956 Force max component initial, final = 0.287637 0.287637 Final line search alpha, max atom move = 6.6311e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 95.48 Neigh | 0.024003 | 0.024003 | 0.024003 | 0.0 | 1.58 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035 ave 9035 max 9035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536 -10.037788 -10.037788 61.97961 22.543382 51.163822 112.23163 -10.037788 0 537 -10.037788 -10.037788 61.97961 22.543382 51.163822 112.23163 -10.037788 0 Loop time of 1.52877 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 = -10.0377883457 -10.0377883457 -10.0377883457 Force two-norm initial, final = 0.373977 0.373977 Force max component initial, final = 0.294628 0.294628 Final line search alpha, max atom move = 6.47376e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 91.51 Neigh | 0.040397 | 0.040397 | 0.040397 | 0.0 | 2.64 Comm | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.087 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537 -10.038029 -10.038029 61.608153 22.535177 51.064083 111.2252 -10.038029 0 538 -10.038029 -10.038029 61.608153 22.535177 51.064083 111.2252 -10.038029 0 Loop time of 1.53341 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 = -10.0380293617 -10.0380293617 -10.0380293617 Force two-norm initial, final = 0.371982 0.371982 Force max component initial, final = 0.291986 0.291986 Final line search alpha, max atom move = 6.53233e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 96.57 Neigh | 0.04459 | 0.04459 | 0.04459 | 0.0 | 2.91 Comm | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.005473 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538 -10.038735 -10.038735 60.129203 23.071515 50.594201 106.72189 -10.038735 0 539 -10.038735 -10.038735 60.129203 23.071515 50.594201 106.72189 -10.038735 0 Loop time of 1.5577 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 = -10.038734589 -10.038734589 -10.038734589 Force two-norm initial, final = 0.363486 0.363486 Force max component initial, final = 0.280164 0.280164 Final line search alpha, max atom move = 6.80798e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5053 | 1.5053 | 1.5053 | 0.0 | 96.63 Neigh | 0.003706 | 0.003706 | 0.003706 | 0.0 | 0.24 Comm | 0.0024102 | 0.0024102 | 0.0024102 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539 -10.039946 -10.039946 57.584775 23.947435 49.762354 99.044536 -10.039946 0 540 -10.039946 -10.039946 57.584775 23.947435 49.762354 99.044536 -10.039946 0 Loop time of 1.53367 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 = -10.0399456352 -10.0399456352 -10.0399456352 Force two-norm initial, final = 0.349474 0.349474 Force max component initial, final = 0.260009 0.260009 Final line search alpha, max atom move = 7.33569e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5018 | 1.5018 | 1.5018 | 0.0 | 97.92 Neigh | 0.003705 | 0.003705 | 0.003705 | 0.0 | 0.24 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.005362 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540 -10.041547 -10.041547 54.188866 25.201929 48.65075 88.713921 -10.041547 0 541 -10.041547 -10.041547 54.188866 25.201929 48.65075 88.713921 -10.041547 0 Loop time of 1.51192 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 = -10.0415471156 -10.0415471156 -10.0415471156 Force two-norm initial, final = 0.331771 0.331771 Force max component initial, final = 0.23289 0.23289 Final line search alpha, max atom move = 8.18992e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 95.47 Neigh | 0.0036881 | 0.0036881 | 0.0036881 | 0.0 | 0.24 Comm | 0.03901 | 0.03901 | 0.03901 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541 -10.043452 -10.043452 50.175798 26.523166 47.319105 76.685123 -10.043452 0 542 -10.043452 -10.043452 50.175798 26.523166 47.319105 76.685123 -10.043452 0 Loop time of 1.52872 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 = -10.0434515063 -10.0434515063 -10.0434515063 Force two-norm initial, final = 0.312968 0.312968 Force max component initial, final = 0.201312 0.201312 Final line search alpha, max atom move = 9.47459e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 91.78 Neigh | 0.044578 | 0.044578 | 0.044578 | 0.0 | 2.92 Comm | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.07865 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542 -10.04559 -10.04559 45.793429 27.858177 45.800695 63.721416 -10.04559 0 543 -10.04559 -10.04559 45.793429 27.858177 45.800695 63.721416 -10.04559 0 Loop time of 1.53341 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 = -10.0455901 -10.0455901 -10.0455901 Force two-norm initial, final = 0.295228 0.295228 Force max component initial, final = 0.16728 0.16728 Final line search alpha, max atom move = 1.14021e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 93.93 Neigh | 0.044497 | 0.044497 | 0.044497 | 0.0 | 2.90 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543 -10.047609 -10.047609 41.519819 29.235145 44.329797 50.994516 -10.047609 0 544 -10.047609 -10.047609 41.519819 29.235145 44.329797 50.994516 -10.047609 0 Loop time of 1.53421 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 = -10.047609137 -10.047609137 -10.047609137 Force two-norm initial, final = 0.281105 0.281105 Force max component initial, final = 0.13387 0.13387 Final line search alpha, max atom move = 1.42478e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4655 | 1.4655 | 1.4655 | 0.0 | 95.52 Neigh | 0.0445 | 0.0445 | 0.0445 | 0.0 | 2.90 Comm | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02181 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544 -10.049495 -10.049495 37.572461 30.473881 42.92932 39.31418 -10.049495 0 545 -10.049495 -10.049495 37.572461 30.473881 42.92932 39.31418 -10.049495 0 Loop time of 1.52892 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 = -10.0494951127 -10.0494951127 -10.0494951127 Force two-norm initial, final = 0.271283 0.271283 Force max component initial, final = 0.112697 0.112697 Final line search alpha, max atom move = 1.69246e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 96.84 Neigh | 0.040373 | 0.040373 | 0.040373 | 0.0 | 2.64 Comm | 0.0024323 | 0.0024323 | 0.0024323 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005473 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545 -10.050953 -10.050953 34.368867 31.662404 41.72838 29.715819 -10.050953 0 546 -10.050953 -10.050953 34.368867 31.662404 41.72838 29.715819 -10.050953 0 Loop time of 1.50655 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 = -10.0509532385 -10.0509532385 -10.0509532385 Force two-norm initial, final = 0.265908 0.265908 Force max component initial, final = 0.109544 0.109544 Final line search alpha, max atom move = 1.74117e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 92.75 Neigh | 0.040353 | 0.040353 | 0.040353 | 0.0 | 2.68 Comm | 0.0023139 | 0.0023139 | 0.0023139 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.06646 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546 -10.052026 -10.052026 32.044744 32.642989 40.703881 22.787362 -10.052026 0 547 -10.052026 -10.052026 32.044744 32.642989 40.703881 22.787362 -10.052026 0 Loop time of 1.50895 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 = -10.0520259072 -10.0520259072 -10.0520259072 Force two-norm initial, final = 0.263508 0.263508 Force max component initial, final = 0.106855 0.106855 Final line search alpha, max atom move = 1.78499e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020466 | 0.0020466 | 0.0020466 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.06646 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547 -10.052535 -10.052535 30.870293 33.473901 39.979529 19.157449 -10.052535 0 548 -10.052535 -10.052535 30.870293 33.473901 39.979529 19.157449 -10.052535 0 Loop time of 1.58327 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 = -10.0525351351 -10.0525351351 -10.0525351351 Force two-norm initial, final = 0.262881 0.262881 Force max component initial, final = 0.104953 0.104953 Final line search alpha, max atom move = 9.08665e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5346 | 1.5346 | 1.5346 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022147 | 0.0022147 | 0.0022147 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020389 | 0.020389 | 0.020389 | 0.0 | 1.29 Other | | 0.02608 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548 -10.052434 -10.052434 30.975852 34.146886 39.517737 19.262932 -10.052434 0 549 -10.052434 -10.052434 30.975852 34.146886 39.517737 19.262932 -10.052434 0 Loop time of 1.59597 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 = -10.0524343564 -10.0524343564 -10.0524343564 Force two-norm initial, final = 0.263052 0.263052 Force max component initial, final = 0.103741 0.103741 Final line search alpha, max atom move = 9.19284e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5676 | 1.5676 | 1.5676 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.02613 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549 -10.0519 -10.0519 32.277593 34.465192 39.259995 23.107591 -10.0519 0 550 -10.0519 -10.0519 32.277593 34.465192 39.259995 23.107591 -10.0519 0 Loop time of 1.60416 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 = -10.0518997131 -10.0518997131 -10.0518997131 Force two-norm initial, final = 0.263694 0.263694 Force max component initial, final = 0.103064 0.103064 Final line search alpha, max atom move = 9.25319e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.572 | 1.572 | 1.572 | 0.0 | 98.00 Neigh | 0.024041 | 0.024041 | 0.024041 | 0.0 | 1.50 Comm | 0.0024447 | 0.0024447 | 0.0024447 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.00558 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550 -10.050685 -10.050685 34.965074 34.525894 39.336828 31.032499 -10.050685 0 551 -10.050685 -10.050685 34.965074 34.525894 39.336828 31.032499 -10.050685 0 Loop time of 1.62495 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 = -10.0506854608 -10.0506854608 -10.0506854608 Force two-norm initial, final = 0.266434 0.266434 Force max component initial, final = 0.103266 0.103266 Final line search alpha, max atom move = 9.23511e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5193 | 1.5193 | 1.5193 | 0.0 | 93.50 Neigh | 0.040449 | 0.040449 | 0.040449 | 0.0 | 2.49 Comm | 0.0024722 | 0.0024722 | 0.0024722 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.06272 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551 -10.04876 -10.04876 39.014803 34.409232 39.76173 42.873445 -10.04876 0 552 -10.04876 -10.04876 39.014803 34.409232 39.76173 42.873445 -10.04876 0 Loop time of 1.60491 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 = -10.0487595441 -10.0487595441 -10.0487595441 Force two-norm initial, final = 0.273716 0.273716 Force max component initial, final = 0.11255 0.11255 Final line search alpha, max atom move = 8.47331e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 96.71 Neigh | 0.0036952 | 0.0036952 | 0.0036952 | 0.0 | 0.23 Comm | 0.0025296 | 0.0025296 | 0.0025296 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.04646 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552 -10.04634 -10.04634 44.161831 33.940637 40.302709 58.242147 -10.04634 0 553 -10.04634 -10.04634 44.161831 33.940637 40.302709 58.242147 -10.04634 0 Loop time of 1.53011 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 = -10.0463398351 -10.0463398351 -10.0463398351 Force two-norm initial, final = 0.28788 0.28788 Force max component initial, final = 0.152896 0.152896 Final line search alpha, max atom move = 1.24748e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4002 | 1.4002 | 1.4002 | 0.0 | 91.51 Neigh | 0.044512 | 0.044512 | 0.044512 | 0.0 | 2.91 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.06249 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553 -10.043308 -10.043308 50.347202 33.173634 41.150475 76.717495 -10.043308 0 554 -10.043308 -10.043308 50.347202 33.173634 41.150475 76.717495 -10.043308 0 Loop time of 1.55455 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 = -10.0433084769 -10.0433084769 -10.0433084769 Force two-norm initial, final = 0.311424 0.311424 Force max component initial, final = 0.201397 0.201397 Final line search alpha, max atom move = 9.47059e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 94.26 Neigh | 0.003783 | 0.003783 | 0.003783 | 0.0 | 0.24 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.06258 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554 -10.0401 -10.0401 57.045653 31.918404 42.113615 97.10494 -10.0401 0 555 -10.0401 -10.0401 57.045653 31.918404 42.113615 97.10494 -10.0401 0 Loop time of 1.53717 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 = -10.0401000535 -10.0401000535 -10.0401000535 Force two-norm initial, final = 0.343611 0.343611 Force max component initial, final = 0.254918 0.254918 Final line search alpha, max atom move = 7.48222e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 99.26 Neigh | 0.0037019 | 0.0037019 | 0.0037019 | 0.0 | 0.24 Comm | 0.002342 | 0.002342 | 0.002342 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.005247 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555 -10.036726 -10.036726 64.016709 30.378048 43.133862 118.53822 -10.036726 0 556 -10.036726 -10.036726 64.016709 30.378048 43.133862 118.53822 -10.036726 0 Loop time of 1.53461 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 = -10.0367262149 -10.0367262149 -10.0367262149 Force two-norm initial, final = 0.382917 0.382917 Force max component initial, final = 0.311184 0.311184 Final line search alpha, max atom move = 6.12933e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.482 | 1.482 | 1.482 | 0.0 | 96.57 Neigh | 0.0036888 | 0.0036888 | 0.0036888 | 0.0 | 0.24 Comm | 0.0024102 | 0.0024102 | 0.0024102 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.0464 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556 -10.033289 -10.033289 70.926094 28.702026 44.252112 139.82414 -10.033289 0 557 -10.033289 -10.033289 70.926094 28.702026 44.252112 139.82414 -10.033289 0 Loop time of 1.50755 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 = -10.0332889251 -10.0332889251 -10.0332889251 Force two-norm initial, final = 0.426121 0.426121 Force max component initial, final = 0.367063 0.367063 Final line search alpha, max atom move = 5.19624e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 95.19 Neigh | 0.024105 | 0.024105 | 0.024105 | 0.0 | 1.60 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557 -10.030254 -10.030254 77.153732 26.864699 45.239809 159.35669 -10.030254 0 558 -10.030254 -10.030254 77.153732 26.864699 45.239809 159.35669 -10.030254 0 Loop time of 1.51185 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 = -10.0302542482 -10.0302542482 -10.0302542482 Force two-norm initial, final = 0.468268 0.468268 Force max component initial, final = 0.418339 0.418339 Final line search alpha, max atom move = 4.55933e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 95.19 Neigh | 0.003633 | 0.003633 | 0.003633 | 0.0 | 0.24 Comm | 0.043236 | 0.043236 | 0.043236 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558 -10.027633 -10.027633 82.438023 25.218881 46.098386 175.9968 -10.027633 0 559 -10.027633 -10.027633 82.438023 25.218881 46.098386 175.9968 -10.027633 0 Loop time of 1.507 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 = -10.0276325381 -10.0276325381 -10.0276325381 Force two-norm initial, final = 0.505719 0.505719 Force max component initial, final = 0.462023 0.462023 Final line search alpha, max atom move = 4.12826e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 96.81 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.25 Comm | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.04198 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559 -10.025805 -10.025805 86.267691 23.853146 46.666787 188.28314 -10.025805 0 560 -10.025805 -10.025805 86.267691 23.853146 46.666787 188.28314 -10.025805 0 Loop time of 1.52755 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 = -10.0258045486 -10.0258045486 -10.0258045486 Force two-norm initial, final = 0.534001 0.534001 Force max component initial, final = 0.494276 0.494276 Final line search alpha, max atom move = 3.85887e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 94.45 Neigh | 0.0036101 | 0.0036101 | 0.0036101 | 0.0 | 0.24 Comm | 0.022684 | 0.022684 | 0.022684 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.05844 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560 -10.024731 -10.024731 88.504091 23.040351 47.028761 195.44316 -10.024731 0 561 -10.024731 -10.024731 88.504091 23.040351 47.028761 195.44316 -10.024731 0 Loop time of 1.5276 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 = -10.024730811 -10.024730811 -10.024730811 Force two-norm initial, final = 0.550744 0.550744 Force max component initial, final = 0.513073 0.513073 Final line search alpha, max atom move = 3.7175e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 95.52 Neigh | 0.0036559 | 0.0036559 | 0.0036559 | 0.0 | 0.24 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68438 ave 68438 max 68438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68438 Ave neighs/atom = 589.983 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 : 561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561 -10.024516 -10.024516 88.967716 22.834348 47.108567 196.96023 -10.024516 0 562 -10.024516 -10.024516 88.967716 22.834348 47.108567 196.96023 -10.024516 0 Loop time of 1.5127 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 = -10.024515714 -10.024515714 -10.024515714 Force two-norm initial, final = 0.554307 0.554307 Force max component initial, final = 0.517055 0.517055 Final line search alpha, max atom move = 3.68887e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 98.17 Neigh | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.24 Comm | 0.0023315 | 0.0023315 | 0.0023315 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.02165 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562 -10.025238 -10.025238 87.577034 23.237709 46.876933 192.61646 -10.025238 0 563 -10.025238 -10.025238 87.577034 23.237709 46.876933 192.61646 -10.025238 0 Loop time of 1.53509 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 = -10.0252383297 -10.0252383297 -10.0252383297 Force two-norm initial, final = 0.544063 0.544063 Force max component initial, final = 0.505652 0.505652 Final line search alpha, max atom move = 3.77206e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5072 | 1.5072 | 1.5072 | 0.0 | 98.18 Neigh | 0.003623 | 0.003623 | 0.003623 | 0.0 | 0.24 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.005391 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563 -10.026786 -10.026786 84.477399 24.23423 46.374065 182.8239 -10.026786 0 564 -10.026786 -10.026786 84.477399 24.23423 46.374065 182.8239 -10.026786 0 Loop time of 1.52837 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 = -10.0267860041 -10.0267860041 -10.0267860041 Force two-norm initial, final = 0.521246 0.521246 Force max component initial, final = 0.479945 0.479945 Final line search alpha, max atom move = 3.9741e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 96.59 Neigh | 0.024049 | 0.024049 | 0.024049 | 0.0 | 1.57 Comm | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020476 | 0.020476 | 0.020476 | 0.0 | 1.34 Other | | 0.005311 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564 -10.029126 -10.029126 79.828347 25.704485 45.605445 168.17511 -10.029126 0 565 -10.029126 -10.029126 79.828347 25.704485 45.605445 168.17511 -10.029126 0 Loop time of 1.512 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 = -10.0291257194 -10.0291257194 -10.0291257194 Force two-norm initial, final = 0.487758 0.487758 Force max component initial, final = 0.441489 0.441489 Final line search alpha, max atom move = 4.32026e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.464 | 1.464 | 1.464 | 0.0 | 96.83 Neigh | 0.003619 | 0.003619 | 0.003619 | 0.0 | 0.24 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02566 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565 -10.031976 -10.031976 74.040457 27.452144 44.691225 149.978 -10.031976 0 566 -10.031976 -10.031976 74.040457 27.452144 44.691225 149.978 -10.031976 0 Loop time of 1.50728 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 = -10.0319758317 -10.0319758317 -10.0319758317 Force two-norm initial, final = 0.447528 0.447528 Force max component initial, final = 0.393719 0.393719 Final line search alpha, max atom move = 4.84445e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 96.81 Neigh | 0.0036201 | 0.0036201 | 0.0036201 | 0.0 | 0.24 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68502 ave 68502 max 68502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68502 Ave neighs/atom = 590.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566 -10.035101 -10.035101 67.532007 29.361778 43.68273 129.55151 -10.035101 0 567 -10.035101 -10.035101 67.532007 29.361778 43.68273 129.55151 -10.035101 0 Loop time of 1.5336 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 = -10.03510142 -10.03510142 -10.03510142 Force two-norm initial, final = 0.404698 0.404698 Force max component initial, final = 0.340096 0.340096 Final line search alpha, max atom move = 5.60827e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 94.19 Neigh | 0.040408 | 0.040408 | 0.040408 | 0.0 | 2.63 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567 -10.03853 -10.03853 60.543583 31.011229 42.60368 108.01584 -10.03853 0 568 -10.03853 -10.03853 60.543583 31.011229 42.60368 108.01584 -10.03853 0 Loop time of 1.53425 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 = -10.0385302107 -10.0385302107 -10.0385302107 Force two-norm initial, final = 0.362861 0.362861 Force max component initial, final = 0.283561 0.283561 Final line search alpha, max atom move = 6.72642e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4207 | 1.4207 | 1.4207 | 0.0 | 92.60 Neigh | 0.024097 | 0.024097 | 0.024097 | 0.0 | 1.57 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.06662 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568 -10.041877 -10.041877 53.631604 32.370724 41.577031 86.947058 -10.041877 0 569 -10.041877 -10.041877 53.631604 32.370724 41.577031 86.947058 -10.041877 0 Loop time of 1.52578 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 = -10.0418774378 -10.0418774378 -10.0418774378 Force two-norm initial, final = 0.326596 0.326596 Force max component initial, final = 0.228251 0.228251 Final line search alpha, max atom move = 8.35635e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 96.56 Neigh | 0.0036566 | 0.0036566 | 0.0036566 | 0.0 | 0.24 Comm | 0.043276 | 0.043276 | 0.043276 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.005421 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569 -10.044954 -10.044954 47.186527 33.468687 40.674975 67.415919 -10.044954 0 570 -10.044954 -10.044954 47.186527 33.468687 40.674975 67.415919 -10.044954 0 Loop time of 1.4991 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 = -10.0449541444 -10.0449541444 -10.0449541444 Force two-norm initial, final = 0.298611 0.298611 Force max component initial, final = 0.176979 0.176979 Final line search alpha, max atom move = 1.07773e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 97.88 Neigh | 0.003664 | 0.003664 | 0.003664 | 0.0 | 0.24 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.005421 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570 -10.047626 -10.047626 41.525806 34.159149 39.947491 50.470778 -10.047626 0 571 -10.047626 -10.047626 41.525806 34.159149 39.947491 50.470778 -10.047626 0 Loop time of 1.52071 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 = -10.0476259281 -10.0476259281 -10.0476259281 Force two-norm initial, final = 0.279943 0.279943 Force max component initial, final = 0.132495 0.132495 Final line search alpha, max atom move = 1.43957e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4523 | 1.4523 | 1.4523 | 0.0 | 95.50 Neigh | 0.040345 | 0.040345 | 0.040345 | 0.0 | 2.65 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.005329 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571 -10.049733 -10.049733 36.944622 34.55956 39.517267 36.75704 -10.049733 0 572 -10.049733 -10.049733 36.944622 34.55956 39.517267 36.75704 -10.049733 0 Loop time of 1.59595 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 = -10.0497328203 -10.0497328203 -10.0497328203 Force two-norm initial, final = 0.269567 0.269567 Force max component initial, final = 0.10374 0.10374 Final line search alpha, max atom move = 9.19295e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 95.68 Neigh | 0.019904 | 0.019904 | 0.019904 | 0.0 | 1.25 Comm | 0.022844 | 0.022844 | 0.022844 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572 -10.051316 -10.051316 33.537252 34.581893 39.246489 26.783376 -10.051316 0 573 -10.051316 -10.051316 33.537252 34.581893 39.246489 26.783376 -10.051316 0 Loop time of 1.61731 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 = -10.051315662 -10.051315662 -10.051315662 Force two-norm initial, final = 0.264796 0.264796 Force max component initial, final = 0.103029 0.103029 Final line search alpha, max atom move = 9.25637e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5484 | 1.5484 | 1.5484 | 0.0 | 95.74 Neigh | 0.040225 | 0.040225 | 0.040225 | 0.0 | 2.49 Comm | 0.002517 | 0.002517 | 0.002517 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.02611 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573 -10.052328 -10.052328 31.413671 34.269082 39.23473 20.737203 -10.052328 0 574 -10.052328 -10.052328 31.413671 34.269082 39.23473 20.737203 -10.052328 0 Loop time of 1.5448 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 = -10.0523281425 -10.0523281425 -10.0523281425 Force two-norm initial, final = 0.263044 0.263044 Force max component initial, final = 0.102998 0.102998 Final line search alpha, max atom move = 9.25915e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574 -10.052619 -10.052619 30.712757 33.793285 39.582586 18.7624 -10.052619 0 575 -10.052619 -10.052619 30.712757 33.793285 39.582586 18.7624 -10.052619 0 Loop time of 1.57733 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 = -10.0526191865 -10.0526191865 -10.0526191865 Force two-norm initial, final = 0.262743 0.262743 Force max component initial, final = 0.103911 0.103911 Final line search alpha, max atom move = 9.17778e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5696 | 1.5696 | 1.5696 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021894 | 0.0021894 | 0.0021894 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.005506 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575 -10.052312 -10.052312 31.314883 33.116346 40.210833 20.617471 -10.052312 0 576 -10.052312 -10.052312 31.314883 33.116346 40.210833 20.617471 -10.052312 0 Loop time of 1.57661 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 = -10.052312294 -10.052312294 -10.052312294 Force two-norm initial, final = 0.263065 0.263065 Force max component initial, final = 0.105561 0.105561 Final line search alpha, max atom move = 9.03438e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5282 | 1.5282 | 1.5282 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576 -10.051442 -10.051442 33.121865 32.27759 41.119579 25.968426 -10.051442 0 577 -10.051442 -10.051442 33.121865 32.27759 41.119579 25.968426 -10.051442 0 Loop time of 1.51285 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 = -10.0514417967 -10.0514417967 -10.0514417967 Force two-norm initial, final = 0.264549 0.264549 Force max component initial, final = 0.107946 0.107946 Final line search alpha, max atom move = 1.76694e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 97.89 Neigh | 0.0035882 | 0.0035882 | 0.0035882 | 0.0 | 0.24 Comm | 0.0024574 | 0.0024574 | 0.0024574 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577 -10.050033 -10.050033 36.000036 31.363596 42.283663 34.352847 -10.050033 0 578 -10.050033 -10.050033 36.000036 31.363596 42.283663 34.352847 -10.050033 0 Loop time of 1.51169 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 = -10.0500329046 -10.0500329046 -10.0500329046 Force two-norm initial, final = 0.268516 0.268516 Force max component initial, final = 0.111002 0.111002 Final line search alpha, max atom move = 1.7183e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 96.55 Neigh | 0.0036001 | 0.0036001 | 0.0036001 | 0.0 | 0.24 Comm | 0.0023947 | 0.0023947 | 0.0023947 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578 -10.048954 -10.048954 38.358814 31.812637 42.058055 41.20575 -10.048954 0 579 -10.048954 -10.048954 38.358814 31.812637 42.058055 41.20575 -10.048954 0 Loop time of 1.64236 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 = -10.0489539603 -10.0489539603 -10.0489539603 Force two-norm initial, final = 0.272797 0.272797 Force max component initial, final = 0.11041 0.11041 Final line search alpha, max atom move = 8.63759e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 94.30 Neigh | 0.044452 | 0.044452 | 0.044452 | 0.0 | 2.71 Comm | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.00 Other | | 0.04648 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579 -10.047001 -10.047001 42.543468 30.626325 43.276931 53.727146 -10.047001 0 580 -10.047001 -10.047001 42.543468 30.626325 43.276931 53.727146 -10.047001 0 Loop time of 1.51035 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 = -10.0470009432 -10.0470009432 -10.0470009432 Force two-norm initial, final = 0.283693 0.283693 Force max component initial, final = 0.141043 0.141043 Final line search alpha, max atom move = 1.35231e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4583 | 1.4583 | 1.4583 | 0.0 | 96.55 Neigh | 0.0036919 | 0.0036919 | 0.0036919 | 0.0 | 0.24 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580 -10.044707 -10.044707 47.302189 29.318857 44.688926 67.898786 -10.044707 0 581 -10.044707 -10.044707 47.302189 29.318857 44.688926 67.898786 -10.044707 0 Loop time of 1.52901 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 = -10.0447067489 -10.0447067489 -10.0447067489 Force two-norm initial, final = 0.300265 0.300265 Force max component initial, final = 0.178246 0.178246 Final line search alpha, max atom move = 1.07006e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4442 | 1.4442 | 1.4442 | 0.0 | 94.45 Neigh | 0.040391 | 0.040391 | 0.040391 | 0.0 | 2.64 Comm | 0.039085 | 0.039085 | 0.039085 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005311 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581 -10.042364 -10.042364 52.201926 27.872956 46.128822 82.604 -10.042364 0 582 -10.042364 -10.042364 52.201926 27.872956 46.128822 82.604 -10.042364 0 Loop time of 1.53323 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 = -10.0423635783 -10.0423635783 -10.0423635783 Force two-norm initial, final = 0.321312 0.321312 Force max component initial, final = 0.21685 0.21685 Final line search alpha, max atom move = 8.7957e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4807 | 1.4807 | 1.4807 | 0.0 | 96.57 Neigh | 0.044689 | 0.044689 | 0.044689 | 0.0 | 2.91 Comm | 0.0023644 | 0.0023644 | 0.0023644 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.00541 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582 -10.040076 -10.040076 56.942016 26.413501 47.491721 96.920827 -10.040076 0 583 -10.040076 -10.040076 56.942016 26.413501 47.491721 96.920827 -10.040076 0 Loop time of 1.50653 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 = -10.0400763984 -10.0400763984 -10.0400763984 Force two-norm initial, final = 0.344936 0.344936 Force max component initial, final = 0.254434 0.254434 Final line search alpha, max atom move = 7.49643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.475 | 1.475 | 1.475 | 0.0 | 97.91 Neigh | 0.023923 | 0.023923 | 0.023923 | 0.0 | 1.59 Comm | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.005252 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583 -10.037991 -10.037991 61.195337 25.105427 48.724704 109.75588 -10.037991 0 584 -10.037991 -10.037991 61.195337 25.105427 48.724704 109.75588 -10.037991 0 Loop time of 1.50678 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 = -10.0379907645 -10.0379907645 -10.0379907645 Force two-norm initial, final = 0.368309 0.368309 Force max component initial, final = 0.288129 0.288129 Final line search alpha, max atom move = 6.61978e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4751 | 1.4751 | 1.4751 | 0.0 | 97.90 Neigh | 0.003603 | 0.003603 | 0.003603 | 0.0 | 0.24 Comm | 0.0023165 | 0.0023165 | 0.0023165 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584 -10.036457 -10.036457 64.499366 23.848756 49.728721 119.92062 -10.036457 0 585 -10.036457 -10.036457 64.499366 23.848756 49.728721 119.92062 -10.036457 0 Loop time of 1.53328 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 = -10.0364568696 -10.0364568696 -10.0364568696 Force two-norm initial, final = 0.387921 0.387921 Force max component initial, final = 0.314813 0.314813 Final line search alpha, max atom move = 6.05868e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 96.85 Neigh | 0.024033 | 0.024033 | 0.024033 | 0.0 | 1.57 Comm | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Other | | 0.02174 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585 -10.035402 -10.035402 66.750117 23.028777 50.364309 126.85727 -10.035402 0 586 -10.035402 -10.035402 66.750117 23.028777 50.364309 126.85727 -10.035402 0 Loop time of 1.50579 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 = -10.0354019101 -10.0354019101 -10.0354019101 Force two-norm initial, final = 0.401816 0.401816 Force max component initial, final = 0.333023 0.333023 Final line search alpha, max atom move = 5.72738e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 97.88 Neigh | 0.024143 | 0.024143 | 0.024143 | 0.0 | 1.60 Comm | 0.0023839 | 0.0023839 | 0.0023839 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.0054 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035 ave 9035 max 9035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586 -10.03493 -10.03493 67.758867 22.625427 50.646232 130.00494 -10.03493 0 587 -10.03493 -10.03493 67.758867 22.625427 50.646232 130.00494 -10.03493 0 Loop time of 1.52784 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 = -10.0349300498 -10.0349300498 -10.0349300498 Force two-norm initial, final = 0.408238 0.408238 Force max component initial, final = 0.341286 0.341286 Final line search alpha, max atom move = 5.58871e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 95.51 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 1.57 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587 -10.03522 -10.03522 67.340113 22.613804 50.545086 128.86145 -10.03522 0 588 -10.03522 -10.03522 67.340113 22.613804 50.545086 128.86145 -10.03522 0 Loop time of 1.51224 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 = -10.0352199272 -10.0352199272 -10.0352199272 Force two-norm initial, final = 0.405805 0.405805 Force max component initial, final = 0.338284 0.338284 Final line search alpha, max atom move = 5.63831e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 96.81 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 0.25 Comm | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.04203 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588 -10.036021 -10.036021 65.699692 23.20521 50.070333 123.82353 -10.036021 0 589 -10.036021 -10.036021 65.699692 23.20521 50.070333 123.82353 -10.036021 0 Loop time of 1.53312 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 = -10.036021153 -10.036021153 -10.036021153 Force two-norm initial, final = 0.395556 0.395556 Force max component initial, final = 0.325059 0.325059 Final line search alpha, max atom move = 5.86771e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 93.92 Neigh | 0.0037761 | 0.0037761 | 0.0037761 | 0.0 | 0.25 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.06657 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589 -10.037409 -10.037409 62.858144 24.135874 49.220402 115.21815 -10.037409 0 590 -10.037409 -10.037409 62.858144 24.135874 49.220402 115.21815 -10.037409 0 Loop time of 1.52709 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 = -10.0374094465 -10.0374094465 -10.0374094465 Force two-norm initial, final = 0.378493 0.378493 Force max component initial, final = 0.302468 0.302468 Final line search alpha, max atom move = 6.30595e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4583 | 1.4583 | 1.4583 | 0.0 | 95.50 Neigh | 0.020032 | 0.020032 | 0.020032 | 0.0 | 1.31 Comm | 0.02286 | 0.02286 | 0.02286 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Other | | 0.02578 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590 -10.039202 -10.039202 59.08924 25.431139 48.164098 103.67248 -10.039202 0 591 -10.039202 -10.039202 59.08924 25.431139 48.164098 103.67248 -10.039202 0 Loop time of 1.51159 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 = -10.0392015333 -10.0392015333 -10.0392015333 Force two-norm initial, final = 0.356799 0.356799 Force max component initial, final = 0.272159 0.272159 Final line search alpha, max atom move = 7.00823e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4064 | 1.4064 | 1.4064 | 0.0 | 93.04 Neigh | 0.0037251 | 0.0037251 | 0.0037251 | 0.0 | 0.25 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.07864 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591 -10.04132 -10.04132 54.630274 26.931148 46.886283 90.073392 -10.04132 0 592 -10.04132 -10.04132 54.630274 26.931148 46.886283 90.073392 -10.04132 0 Loop time of 1.52708 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 = -10.0413198513 -10.0413198513 -10.0413198513 Force two-norm initial, final = 0.333156 0.333156 Force max component initial, final = 0.236459 0.236459 Final line search alpha, max atom move = 8.06631e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4179 | 1.4179 | 1.4179 | 0.0 | 92.85 Neigh | 0.02411 | 0.02411 | 0.02411 | 0.0 | 1.58 Comm | 0.038953 | 0.038953 | 0.038953 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.04611 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592 -10.043702 -10.043702 49.736205 28.376874 45.438929 75.392811 -10.043702 0 593 -10.043702 -10.043702 49.736205 28.376874 45.438929 75.392811 -10.043702 0 Loop time of 1.51173 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 = -10.0437018345 -10.0437018345 -10.0437018345 Force two-norm initial, final = 0.310325 0.310325 Force max component initial, final = 0.197919 0.197919 Final line search alpha, max atom move = 9.637e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 95.19 Neigh | 0.0036747 | 0.0036747 | 0.0036747 | 0.0 | 0.24 Comm | 0.043101 | 0.043101 | 0.043101 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593 -10.046103 -10.046103 44.81375 29.689291 43.986668 60.765291 -10.046103 0 594 -10.046103 -10.046103 44.81375 29.689291 43.986668 60.765291 -10.046103 0 Loop time of 1.50752 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 = -10.0461026985 -10.0461026985 -10.0461026985 Force two-norm initial, final = 0.291098 0.291098 Force max component initial, final = 0.15952 0.15952 Final line search alpha, max atom move = 1.19568e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 95.73 Neigh | 0.0037057 | 0.0037057 | 0.0037057 | 0.0 | 0.25 Comm | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.05835 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594 -10.048163 -10.048163 40.354237 30.960371 42.739 47.363339 -10.048163 0 595 -10.048163 -10.048163 40.354237 30.960371 42.739 47.363339 -10.048163 0 Loop time of 1.53427 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 = -10.0481631547 -10.0481631547 -10.0481631547 Force two-norm initial, final = 0.27748 0.27748 Force max component initial, final = 0.124337 0.124337 Final line search alpha, max atom move = 1.53401e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3836 | 1.3836 | 1.3836 | 0.0 | 90.18 Neigh | 0.044522 | 0.044522 | 0.044522 | 0.0 | 2.90 Comm | 0.039248 | 0.039248 | 0.039248 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.0668 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595 -10.049976 -10.049976 36.488586 32.074946 41.580694 35.810116 -10.049976 0 596 -10.049976 -10.049976 36.488586 32.074946 41.580694 35.810116 -10.049976 0 Loop time of 1.59791 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 = -10.049975626 -10.049975626 -10.049975626 Force two-norm initial, final = 0.269013 0.269013 Force max component initial, final = 0.109157 0.109157 Final line search alpha, max atom move = 8.73675e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5046 | 1.5046 | 1.5046 | 0.0 | 94.16 Neigh | 0.044477 | 0.044477 | 0.044477 | 0.0 | 2.78 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68518 ave 68518 max 68518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68518 Ave neighs/atom = 590.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596 -10.051341 -10.051341 33.542631 32.933395 40.624644 27.069856 -10.051341 0 597 -10.051341 -10.051341 33.542631 32.933395 40.624644 27.069856 -10.051341 0 Loop time of 1.60292 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 = -10.0513406627 -10.0513406627 -10.0513406627 Force two-norm initial, final = 0.264849 0.264849 Force max component initial, final = 0.106647 0.106647 Final line search alpha, max atom move = 8.94236e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4727 | 1.4727 | 1.4727 | 0.0 | 91.88 Neigh | 0.044458 | 0.044458 | 0.044458 | 0.0 | 2.77 Comm | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Other | | 0.08311 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597 -10.05208 -10.05208 31.789895 33.762748 39.957922 21.649016 -10.05208 0 598 -10.05208 -10.05208 31.789895 33.762748 39.957922 21.649016 -10.05208 0 Loop time of 1.57649 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 = -10.0520804696 -10.0520804696 -10.0520804696 Force two-norm initial, final = 0.2635 0.2635 Force max component initial, final = 0.104897 0.104897 Final line search alpha, max atom move = 9.09157e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.487 | 1.487 | 1.487 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022562 | 0.022562 | 0.022562 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.06685 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598 -10.052317 -10.052317 31.233698 34.187252 39.573985 19.939857 -10.052317 0 599 -10.052317 -10.052317 31.233698 34.187252 39.573985 19.939857 -10.052317 0 Loop time of 1.57967 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 = -10.0523170974 -10.0523170974 -10.0523170974 Force two-norm initial, final = 0.26324 0.26324 Force max component initial, final = 0.103889 0.103889 Final line search alpha, max atom move = 9.17977e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002228 | 0.002228 | 0.002228 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599 -10.052081 -10.052081 31.901124 34.281077 39.424193 21.998104 -10.052081 0 600 -10.052081 -10.052081 31.901124 34.281077 39.424193 21.998104 -10.052081 0 Loop time of 1.58411 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 = -10.0520812331 -10.0520812331 -10.0520812331 Force two-norm initial, final = 0.263478 0.263478 Force max component initial, final = 0.103495 0.103495 Final line search alpha, max atom move = 9.21465e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5354 | 1.5354 | 1.5354 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022407 | 0.0022407 | 0.0022407 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020405 | 0.020405 | 0.020405 | 0.0 | 1.29 Other | | 0.02603 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600 -10.05108 -10.05108 34.017076 34.265091 39.644969 28.141167 -10.05108 0 601 -10.05108 -10.05108 34.017076 34.265091 39.644969 28.141167 -10.05108 0 Loop time of 1.60051 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 = -10.0510803409 -10.0510803409 -10.0510803409 Force two-norm initial, final = 0.265393 0.265393 Force max component initial, final = 0.104075 0.104075 Final line search alpha, max atom move = 9.16333e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.507 | 1.507 | 1.507 | 0.0 | 94.16 Neigh | 0.044526 | 0.044526 | 0.044526 | 0.0 | 2.78 Comm | 0.002491 | 0.002491 | 0.002491 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.0464 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601 -10.049532 -10.049532 37.368255 33.982948 40.084394 38.037424 -10.049532 0 602 -10.049532 -10.049532 37.368255 33.982948 40.084394 38.037424 -10.049532 0 Loop time of 1.59788 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 = -10.0495318885 -10.0495318885 -10.0495318885 Force two-norm initial, final = 0.270408 0.270408 Force max component initial, final = 0.105229 0.105229 Final line search alpha, max atom move = 9.06288e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 94.41 Neigh | 0.0036418 | 0.0036418 | 0.0036418 | 0.0 | 0.23 Comm | 0.0025063 | 0.0025063 | 0.0025063 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.08308 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602 -10.047379 -10.047379 41.900566 33.422389 40.80567 51.473638 -10.047379 0 603 -10.047379 -10.047379 41.900566 33.422389 40.80567 51.473638 -10.047379 0 Loop time of 1.53031 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 = -10.0473792852 -10.0473792852 -10.0473792852 Force two-norm initial, final = 0.281125 0.281125 Force max component initial, final = 0.135127 0.135127 Final line search alpha, max atom move = 1.41152e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 95.50 Neigh | 0.040547 | 0.040547 | 0.040547 | 0.0 | 2.65 Comm | 0.0023968 | 0.0023968 | 0.0023968 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603 -10.04468 -10.04468 47.425477 32.594462 41.740819 67.941151 -10.04468 0 604 -10.04468 -10.04468 47.425477 32.594462 41.740819 67.941151 -10.04468 0 Loop time of 1.53447 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 = -10.0446800427 -10.0446800427 -10.0446800427 Force two-norm initial, final = 0.299702 0.299702 Force max component initial, final = 0.178357 0.178357 Final line search alpha, max atom move = 1.0694e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4859 | 1.4859 | 1.4859 | 0.0 | 96.83 Neigh | 0.040563 | 0.040563 | 0.040563 | 0.0 | 2.64 Comm | 0.0024354 | 0.0024354 | 0.0024354 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.005505 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604 -10.041765 -10.041765 53.503388 31.357443 42.852888 86.299834 -10.041765 0 605 -10.041765 -10.041765 53.503388 31.357443 42.852888 86.299834 -10.041765 0 Loop time of 1.53356 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 = -10.0417650907 -10.0417650907 -10.0417650907 Force two-norm initial, final = 0.326094 0.326094 Force max component initial, final = 0.226552 0.226552 Final line search alpha, max atom move = 8.41902e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5057 | 1.5057 | 1.5057 | 0.0 | 98.18 Neigh | 0.0036829 | 0.0036829 | 0.0036829 | 0.0 | 0.24 Comm | 0.0023935 | 0.0023935 | 0.0023935 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Other | | 0.0217 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605 -10.038678 -10.038678 59.879132 29.884885 43.987607 105.7649 -10.038678 0 606 -10.038678 -10.038678 59.879132 29.884885 43.987607 105.7649 -10.038678 0 Loop time of 1.51306 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 = -10.0386777174 -10.0386777174 -10.0386777174 Force two-norm initial, final = 0.359299 0.359299 Force max component initial, final = 0.277652 0.277652 Final line search alpha, max atom move = 6.86958e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 96.81 Neigh | 0.0037229 | 0.0037229 | 0.0037229 | 0.0 | 0.25 Comm | 0.0024085 | 0.0024085 | 0.0024085 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.04214 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606 -10.035567 -10.035567 66.194353 28.278265 45.184024 125.12077 -10.035567 0 607 -10.035567 -10.035567 66.194353 28.278265 45.184024 125.12077 -10.035567 0 Loop time of 1.51308 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 = -10.0355668368 -10.0355668368 -10.0355668368 Force two-norm initial, final = 0.396433 0.396433 Force max component initial, final = 0.328464 0.328464 Final line search alpha, max atom move = 5.80687e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 97.90 Neigh | 0.0036829 | 0.0036829 | 0.0036829 | 0.0 | 0.24 Comm | 0.0023084 | 0.0023084 | 0.0023084 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607 -10.032826 -10.032826 71.897107 26.533438 46.246808 142.91108 -10.032826 0 608 -10.032826 -10.032826 71.897107 26.533438 46.246808 142.91108 -10.032826 0 Loop time of 1.50852 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 = -10.0328262405 -10.0328262405 -10.0328262405 Force two-norm initial, final = 0.433133 0.433133 Force max component initial, final = 0.375167 0.375167 Final line search alpha, max atom move = 5.084e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 95.73 Neigh | 0.0036678 | 0.0036678 | 0.0036678 | 0.0 | 0.24 Comm | 0.038992 | 0.038992 | 0.038992 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02168 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608 -10.030454 -10.030454 76.748333 25.017955 47.153608 158.07344 -10.030454 0 609 -10.030454 -10.030454 76.748333 25.017955 47.153608 158.07344 -10.030454 0 Loop time of 1.53294 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 = -10.0304540251 -10.0304540251 -10.0304540251 Force two-norm initial, final = 0.466028 0.466028 Force max component initial, final = 0.414971 0.414971 Final line search alpha, max atom move = 4.59635e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 96.57 Neigh | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.24 Comm | 0.0024316 | 0.0024316 | 0.0024316 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.04636 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609 -10.028737 -10.028737 80.320007 23.726308 47.83723 169.39648 -10.028737 0 610 -10.028737 -10.028737 80.320007 23.726308 47.83723 169.39648 -10.028737 0 Loop time of 1.53295 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 = -10.0287372266 -10.0287372266 -10.0287372266 Force two-norm initial, final = 0.491325 0.491325 Force max component initial, final = 0.444696 0.444696 Final line search alpha, max atom move = 4.28911e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 97.91 Neigh | 0.003679 | 0.003679 | 0.003679 | 0.0 | 0.24 Comm | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610 -10.027747 -10.027747 82.398494 22.964231 48.242554 175.9887 -10.027747 0 611 -10.027747 -10.027747 82.398494 22.964231 48.242554 175.9887 -10.027747 0 Loop time of 1.50644 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 = -10.0277467248 -10.0277467248 -10.0277467248 Force two-norm initial, final = 0.506316 0.506316 Force max component initial, final = 0.462001 0.462001 Final line search alpha, max atom move = 4.12845e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 96.53 Neigh | 0.0037839 | 0.0037839 | 0.0037839 | 0.0 | 0.25 Comm | 0.002367 | 0.002367 | 0.002367 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.02043 | 0.02043 | 0.02043 | 0.0 | 1.36 Other | | 0.02575 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611 -10.027581 -10.027581 82.813676 22.706733 48.337365 177.39693 -10.027581 0 612 -10.027581 -10.027581 82.813676 22.706733 48.337365 177.39693 -10.027581 0 Loop time of 1.52561 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 = -10.0275812852 -10.0275812852 -10.0275812852 Force two-norm initial, final = 0.509513 0.509513 Force max component initial, final = 0.465698 0.465698 Final line search alpha, max atom move = 4.09568e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4735 | 1.4735 | 1.4735 | 0.0 | 96.59 Neigh | 0.003711 | 0.003711 | 0.003711 | 0.0 | 0.24 Comm | 0.022664 | 0.022664 | 0.022664 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.02565 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612 -10.02824 -10.02824 81.545063 23.125234 48.03083 173.47912 -10.02824 0 613 -10.02824 -10.02824 81.545063 23.125234 48.03083 173.47912 -10.02824 0 Loop time of 1.53318 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 = -10.0282404067 -10.0282404067 -10.0282404067 Force two-norm initial, final = 0.500495 0.500495 Force max component initial, final = 0.455413 0.455413 Final line search alpha, max atom move = 4.18817e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 94.19 Neigh | 0.044488 | 0.044488 | 0.044488 | 0.0 | 2.90 Comm | 0.002408 | 0.002408 | 0.002408 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.04214 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613 -10.029715 -10.029715 78.655134 24.034989 47.471206 164.45921 -10.029715 0 614 -10.029715 -10.029715 78.655134 24.034989 47.471206 164.45921 -10.029715 0 Loop time of 1.52912 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 = -10.0297145427 -10.0297145427 -10.0297145427 Force two-norm initial, final = 0.480045 0.480045 Force max component initial, final = 0.431734 0.431734 Final line search alpha, max atom move = 4.41788e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 91.49 Neigh | 0.04054 | 0.04054 | 0.04054 | 0.0 | 2.65 Comm | 0.063621 | 0.063621 | 0.063621 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614 -10.031762 -10.031762 74.454016 25.436207 46.679727 151.24611 -10.031762 0 615 -10.031762 -10.031762 74.454016 25.436207 46.679727 151.24611 -10.031762 0 Loop time of 1.51003 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 = -10.0317617771 -10.0317617771 -10.0317617771 Force two-norm initial, final = 0.450859 0.450859 Force max component initial, final = 0.397048 0.397048 Final line search alpha, max atom move = 4.80383e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4824 | 1.4824 | 1.4824 | 0.0 | 98.17 Neigh | 0.0035961 | 0.0035961 | 0.0035961 | 0.0 | 0.24 Comm | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.02162 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615 -10.03431 -10.03431 69.181042 27.096697 45.69372 134.75271 -10.03431 0 616 -10.03431 -10.03431 69.181042 27.096697 45.69372 134.75271 -10.03431 0 Loop time of 1.53286 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 = -10.0343099489 -10.0343099489 -10.0343099489 Force two-norm initial, final = 0.415809 0.415809 Force max component initial, final = 0.35375 0.35375 Final line search alpha, max atom move = 5.3918e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 95.26 Neigh | 0.044542 | 0.044542 | 0.044542 | 0.0 | 2.91 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.005326 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616 -10.037238 -10.037238 63.154023 28.839401 44.511164 116.1115 -10.037238 0 617 -10.037238 -10.037238 63.154023 28.839401 44.511164 116.1115 -10.037238 0 Loop time of 1.51196 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 = -10.0372384524 -10.0372384524 -10.0372384524 Force two-norm initial, final = 0.378461 0.378461 Force max component initial, final = 0.304813 0.304813 Final line search alpha, max atom move = 6.25744e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 96.56 Neigh | 0.0035729 | 0.0035729 | 0.0035729 | 0.0 | 0.24 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.0257 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617 -10.040369 -10.040369 56.757067 30.406242 43.329085 96.535873 -10.040369 0 618 -10.040369 -10.040369 56.757067 30.406242 43.329085 96.535873 -10.040369 0 Loop time of 1.53936 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 = -10.04036878 -10.04036878 -10.04036878 Force two-norm initial, final = 0.342675 0.342675 Force max component initial, final = 0.253424 0.253424 Final line search alpha, max atom move = 7.52632e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 96.59 Neigh | 0.0037019 | 0.0037019 | 0.0037019 | 0.0 | 0.24 Comm | 0.022799 | 0.022799 | 0.022799 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Other | | 0.02596 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68494 ave 68494 max 68494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68494 Ave neighs/atom = 590.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618 -10.043369 -10.043369 50.493658 31.775835 42.221929 77.48321 -10.043369 0 619 -10.043369 -10.043369 50.493658 31.775835 42.221929 77.48321 -10.043369 0 Loop time of 1.53992 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 = -10.0433693651 -10.0433693651 -10.0433693651 Force two-norm initial, final = 0.312441 0.312441 Force max component initial, final = 0.203407 0.203407 Final line search alpha, max atom move = 9.377e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4465 | 1.4465 | 1.4465 | 0.0 | 93.94 Neigh | 0.0036392 | 0.0036392 | 0.0036392 | 0.0 | 0.24 Comm | 0.0024498 | 0.0024498 | 0.0024498 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.08723 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619 -10.046159 -10.046159 44.662221 32.887129 41.170536 59.928997 -10.046159 0 620 -10.046159 -10.046159 44.662221 32.887129 41.170536 59.928997 -10.046159 0 Loop time of 1.53246 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 = -10.0461586766 -10.0461586766 -10.0461586766 Force two-norm initial, final = 0.289711 0.289711 Force max component initial, final = 0.157324 0.157324 Final line search alpha, max atom move = 1.21237e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 95.26 Neigh | 0.044495 | 0.044495 | 0.044495 | 0.0 | 2.90 Comm | 0.0023596 | 0.0023596 | 0.0023596 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68550 ave 68550 max 68550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68550 Ave neighs/atom = 590.948 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 : 620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620 -10.048529 -10.048529 39.628405 33.654904 40.343064 44.887247 -10.048529 0 621 -10.048529 -10.048529 39.628405 33.654904 40.343064 44.887247 -10.048529 0 Loop time of 1.50229 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 = -10.0485293422 -10.0485293422 -10.0485293422 Force two-norm initial, final = 0.275166 0.275166 Force max component initial, final = 0.117837 0.117837 Final line search alpha, max atom move = 1.61863e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4502 | 1.4502 | 1.4502 | 0.0 | 96.53 Neigh | 0.003638 | 0.003638 | 0.003638 | 0.0 | 0.24 Comm | 0.0023532 | 0.0023532 | 0.0023532 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621 -10.050374 -10.050374 35.642779 34.195569 39.701464 33.031305 -10.050374 0 622 -10.050374 -10.050374 35.642779 34.195569 39.701464 33.031305 -10.050374 0 Loop time of 1.58203 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 = -10.0503740988 -10.0503740988 -10.0503740988 Force two-norm initial, final = 0.267434 0.267434 Force max component initial, final = 0.104223 0.104223 Final line search alpha, max atom move = 9.1503e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5295 | 1.5295 | 1.5295 | 0.0 | 96.68 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.23 Comm | 0.022795 | 0.022795 | 0.022795 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.02603 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622 -10.051625 -10.051625 32.880435 34.393141 39.396532 24.851632 -10.051625 0 623 -10.051625 -10.051625 32.880435 34.393141 39.396532 24.851632 -10.051625 0 Loop time of 1.60383 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 = -10.0516252864 -10.0516252864 -10.0516252864 Force two-norm initial, final = 0.264212 0.264212 Force max component initial, final = 0.103423 0.103423 Final line search alpha, max atom move = 9.22112e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 94.43 Neigh | 0.023956 | 0.023956 | 0.023956 | 0.0 | 1.49 Comm | 0.022971 | 0.022971 | 0.022971 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04239 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623 -10.052361 -10.052361 31.356624 34.223648 39.342173 20.504051 -10.052361 0 624 -10.052361 -10.052361 31.356624 34.223648 39.342173 20.504051 -10.052361 0 Loop time of 1.55697 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 = -10.0523611088 -10.0523611088 -10.0523611088 Force two-norm initial, final = 0.263075 0.263075 Force max component initial, final = 0.10328 0.10328 Final line search alpha, max atom move = 9.23386e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4879 | 1.4879 | 1.4879 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022591 | 0.022591 | 0.022591 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.04644 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624 -10.052418 -10.052418 31.220606 33.893265 39.594353 20.174199 -10.052418 0 625 -10.052418 -10.052418 31.220606 33.893265 39.594353 20.174199 -10.052418 0 Loop time of 1.58302 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 = -10.0524184451 -10.0524184451 -10.0524184451 Force two-norm initial, final = 0.262994 0.262994 Force max component initial, final = 0.103942 0.103942 Final line search alpha, max atom move = 9.17505e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5139 | 1.5139 | 1.5139 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022252 | 0.0022252 | 0.0022252 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.06687 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625 -10.051836 -10.051836 32.418259 33.394381 40.148322 23.712075 -10.051836 0 626 -10.051836 -10.051836 32.418259 33.394381 40.148322 23.712075 -10.051836 0 Loop time of 1.60373 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 = -10.0518364861 -10.0518364861 -10.0518364861 Force two-norm initial, final = 0.263818 0.263818 Force max component initial, final = 0.105396 0.105396 Final line search alpha, max atom move = 9.04845e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5512 | 1.5512 | 1.5512 | 0.0 | 96.73 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 1.50 Comm | 0.0023878 | 0.0023878 | 0.0023878 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626 -10.050707 -10.050707 34.808122 32.647473 40.949166 30.827726 -10.050707 0 627 -10.050707 -10.050707 34.808122 32.647473 40.949166 30.827726 -10.050707 0 Loop time of 1.62515 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 = -10.0507068582 -10.0507068582 -10.0507068582 Force two-norm initial, final = 0.266429 0.266429 Force max component initial, final = 0.107499 0.107499 Final line search alpha, max atom move = 8.87149e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4987 | 1.4987 | 1.4987 | 0.0 | 92.22 Neigh | 0.044557 | 0.044557 | 0.044557 | 0.0 | 2.74 Comm | 0.039336 | 0.039336 | 0.039336 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.04253 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627 -10.048994 -10.048994 38.301749 31.816367 42.024821 41.06406 -10.048994 0 628 -10.048994 -10.048994 38.301749 31.816367 42.024821 41.06406 -10.048994 0 Loop time of 1.58169 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 = -10.0489935546 -10.0489935546 -10.0489935546 Force two-norm initial, final = 0.272662 0.272662 Force max component initial, final = 0.110323 0.110323 Final line search alpha, max atom move = 8.64442e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 97.97 Neigh | 0.0036092 | 0.0036092 | 0.0036092 | 0.0 | 0.23 Comm | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628 -10.047924 -10.047924 40.709359 32.283799 41.671323 48.172956 -10.047924 0 629 -10.047924 -10.047924 40.709359 32.283799 41.671323 48.172956 -10.047924 0 Loop time of 1.51384 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 = -10.0479237248 -10.0479237248 -10.0479237248 Force two-norm initial, final = 0.278156 0.278156 Force max component initial, final = 0.126462 0.126462 Final line search alpha, max atom move = 1.50823e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 97.89 Neigh | 0.0036528 | 0.0036528 | 0.0036528 | 0.0 | 0.24 Comm | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629 -10.045513 -10.045513 45.633229 31.183641 42.995902 62.720144 -10.045513 0 630 -10.045513 -10.045513 45.633229 31.183641 42.995902 62.720144 -10.045513 0 Loop time of 1.51195 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 = -10.0455132186 -10.0455132186 -10.0455132186 Force two-norm initial, final = 0.293517 0.293517 Force max component initial, final = 0.164651 0.164651 Final line search alpha, max atom move = 1.15842e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 95.19 Neigh | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 0.24 Comm | 0.043175 | 0.043175 | 0.043175 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630 -10.042921 -10.042921 50.997914 29.867284 44.317007 78.809452 -10.042921 0 631 -10.042921 -10.042921 50.997914 29.867284 44.317007 78.809452 -10.042921 0 Loop time of 1.53309 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 = -10.0429209051 -10.0429209051 -10.0429209051 Force two-norm initial, final = 0.31515 0.31515 Force max component initial, final = 0.206889 0.206889 Final line search alpha, max atom move = 9.2192e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 95.25 Neigh | 0.0038431 | 0.0038431 | 0.0038431 | 0.0 | 0.25 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631 -10.04031 -10.04031 56.459317 28.350034 45.640052 95.387864 -10.04031 0 632 -10.04031 -10.04031 56.459317 28.350034 45.640052 95.387864 -10.04031 0 Loop time of 1.53217 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 = -10.0403096702 -10.0403096702 -10.0403096702 Force two-norm initial, final = 0.341654 0.341654 Force max component initial, final = 0.25041 0.25041 Final line search alpha, max atom move = 7.6169e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 92.59 Neigh | 0.044497 | 0.044497 | 0.044497 | 0.0 | 2.90 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632 -10.037736 -10.037736 61.741744 26.820233 46.940545 111.46445 -10.037736 0 633 -10.037736 -10.037736 61.741744 26.820233 46.940545 111.46445 -10.037736 0 Loop time of 1.51204 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 = -10.0377363812 -10.0377363812 -10.0377363812 Force two-norm initial, final = 0.370716 0.370716 Force max component initial, final = 0.292614 0.292614 Final line search alpha, max atom move = 6.51831e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 96.55 Neigh | 0.0036159 | 0.0036159 | 0.0036159 | 0.0 | 0.24 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633 -10.035418 -10.035418 66.450806 25.406164 48.099675 125.84658 -10.035418 0 634 -10.035418 -10.035418 66.450806 25.406164 48.099675 125.84658 -10.035418 0 Loop time of 1.51134 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 = -10.035418093 -10.035418093 -10.035418093 Force two-norm initial, final = 0.398908 0.398908 Force max component initial, final = 0.330369 0.330369 Final line search alpha, max atom move = 5.77338e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 96.55 Neigh | 0.003617 | 0.003617 | 0.003617 | 0.0 | 0.24 Comm | 0.022782 | 0.022782 | 0.022782 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634 -10.033709 -10.033709 70.108506 24.042258 48.999119 137.28414 -10.033709 0 635 -10.033709 -10.033709 70.108506 24.042258 48.999119 137.28414 -10.033709 0 Loop time of 1.50683 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 = -10.0337087244 -10.0337087244 -10.0337087244 Force two-norm initial, final = 0.422398 0.422398 Force max component initial, final = 0.360395 0.360395 Final line search alpha, max atom move = 5.29238e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 96.81 Neigh | 0.003598 | 0.003598 | 0.003598 | 0.0 | 0.24 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02164 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635 -10.032555 -10.032555 72.585081 23.130658 49.57935 145.04524 -10.032555 0 636 -10.032555 -10.032555 72.585081 23.130658 49.57935 145.04524 -10.032555 0 Loop time of 1.53254 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 = -10.0325548043 -10.0325548043 -10.0325548043 Force two-norm initial, final = 0.438843 0.438843 Force max component initial, final = 0.380769 0.380769 Final line search alpha, max atom move = 5.0092e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 96.58 Neigh | 0.044537 | 0.044537 | 0.044537 | 0.0 | 2.91 Comm | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.005404 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636 -10.032042 -10.032042 73.698156 22.692642 49.852334 148.54949 -10.032042 0 637 -10.032042 -10.032042 73.698156 22.692642 49.852334 148.54949 -10.032042 0 Loop time of 1.53202 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 = -10.0320415098 -10.0320415098 -10.0320415098 Force two-norm initial, final = 0.446387 0.446387 Force max component initial, final = 0.389969 0.389969 Final line search alpha, max atom move = 4.89103e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 92.60 Neigh | 0.044542 | 0.044542 | 0.044542 | 0.0 | 2.91 Comm | 0.022701 | 0.022701 | 0.022701 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.04609 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637 -10.03232 -10.03232 73.278761 22.692842 49.766886 147.37655 -10.03232 0 638 -10.03232 -10.03232 73.278761 22.692842 49.766886 147.37655 -10.03232 0 Loop time of 1.53589 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 = -10.0323202991 -10.0323202991 -10.0323202991 Force two-norm initial, final = 0.443781 0.443781 Force max component initial, final = 0.386889 0.386889 Final line search alpha, max atom move = 4.92996e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.467 | 1.467 | 1.467 | 0.0 | 95.52 Neigh | 0.0036979 | 0.0036979 | 0.0036979 | 0.0 | 0.24 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638 -10.033161 -10.033161 71.517805 23.343862 49.325563 141.88399 -10.033161 0 639 -10.033161 -10.033161 71.517805 23.343862 49.325563 141.88399 -10.033161 0 Loop time of 1.54981 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 = -10.0331607767 -10.0331607767 -10.0331607767 Force two-norm initial, final = 0.43199 0.43199 Force max component initial, final = 0.37247 0.37247 Final line search alpha, max atom move = 5.1208e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 91.61 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 2.61 Comm | 0.043238 | 0.043238 | 0.043238 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639 -10.034694 -10.034694 68.398751 24.35661 48.559162 132.28048 -10.034694 0 640 -10.034694 -10.034694 68.398751 24.35661 48.559162 132.28048 -10.034694 0 Loop time of 1.53686 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 = -10.0346935122 -10.0346935122 -10.0346935122 Force two-norm initial, final = 0.411792 0.411792 Force max component initial, final = 0.34726 0.34726 Final line search alpha, max atom move = 5.49257e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4479 | 1.4479 | 1.4479 | 0.0 | 94.21 Neigh | 0.040355 | 0.040355 | 0.040355 | 0.0 | 2.63 Comm | 0.0023472 | 0.0023472 | 0.0023472 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640 -10.036743 -10.036743 64.197652 25.70323 47.532461 119.35726 -10.036743 0 641 -10.036743 -10.036743 64.197652 25.70323 47.532461 119.35726 -10.036743 0 Loop time of 1.51556 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 = -10.0367433488 -10.0367433488 -10.0367433488 Force two-norm initial, final = 0.385689 0.385689 Force max component initial, final = 0.313334 0.313334 Final line search alpha, max atom move = 6.08727e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 99.26 Neigh | 0.003716 | 0.003716 | 0.003716 | 0.0 | 0.25 Comm | 0.0022604 | 0.0022604 | 0.0022604 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.00521 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641 -10.039125 -10.039125 59.24478 27.325354 46.253624 104.15536 -10.039125 0 642 -10.039125 -10.039125 59.24478 27.325354 46.253624 104.15536 -10.039125 0 Loop time of 1.53171 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 = -10.0391252701 -10.0391252701 -10.0391252701 Force two-norm initial, final = 0.356887 0.356887 Force max component initial, final = 0.273426 0.273426 Final line search alpha, max atom move = 6.97574e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4224 | 1.4224 | 1.4224 | 0.0 | 92.86 Neigh | 0.040383 | 0.040383 | 0.040383 | 0.0 | 2.64 Comm | 0.0023384 | 0.0023384 | 0.0023384 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.06656 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68462 ave 68462 max 68462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68462 Ave neighs/atom = 590.19 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 : 642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642 -10.041744 -10.041744 53.832651 28.865051 44.939912 87.692989 -10.041744 0 643 -10.041744 -10.041744 53.832651 28.865051 44.939912 87.692989 -10.041744 0 Loop time of 1.53063 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 = -10.0417437143 -10.0417437143 -10.0417437143 Force two-norm initial, final = 0.328582 0.328582 Force max component initial, final = 0.23021 0.23021 Final line search alpha, max atom move = 8.28527e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 94.20 Neigh | 0.044407 | 0.044407 | 0.044407 | 0.0 | 2.90 Comm | 0.038903 | 0.038903 | 0.038903 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.00545 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643 -10.0444 -10.0444 48.345027 30.219026 43.606121 71.209935 -10.0444 0 644 -10.0444 -10.0444 48.345027 30.219026 43.606121 71.209935 -10.0444 0 Loop time of 1.53365 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 = -10.0444002247 -10.0444002247 -10.0444002247 Force two-norm initial, final = 0.303992 0.303992 Force max component initial, final = 0.186939 0.186939 Final line search alpha, max atom move = 1.02031e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 96.58 Neigh | 0.044541 | 0.044541 | 0.044541 | 0.0 | 2.90 Comm | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.005388 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644 -10.046845 -10.046845 43.201138 31.513983 42.344654 55.744775 -10.046845 0 645 -10.046845 -10.046845 43.201138 31.513983 42.344654 55.744775 -10.046845 0 Loop time of 1.52911 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 = -10.0468446549 -10.0468446549 -10.0468446549 Force two-norm initial, final = 0.285333 0.285333 Force max component initial, final = 0.14634 0.14634 Final line search alpha, max atom move = 1.30337e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 94.17 Neigh | 0.04461 | 0.04461 | 0.04461 | 0.0 | 2.92 Comm | 0.03912 | 0.03912 | 0.03912 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.005377 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645 -10.048983 -10.048983 38.682819 32.549484 41.240991 42.257981 -10.048983 0 646 -10.048983 -10.048983 38.682819 32.549484 41.240991 42.257981 -10.048983 0 Loop time of 1.60294 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 = -10.0489829775 -10.0489829775 -10.0489829775 Force two-norm initial, final = 0.273174 0.273174 Force max component initial, final = 0.110935 0.110935 Final line search alpha, max atom move = 8.59672e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5912 | 1.5912 | 1.5912 | 0.0 | 99.27 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.23 Comm | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.005588 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646 -10.050689 -10.050689 35.066218 33.286786 40.344656 31.567212 -10.050689 0 647 -10.050689 -10.050689 35.066218 33.286786 40.344656 31.567212 -10.050689 0 Loop time of 1.60227 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 = -10.0506892413 -10.0506892413 -10.0506892413 Force two-norm initial, final = 0.266601 0.266601 Force max component initial, final = 0.105912 0.105912 Final line search alpha, max atom move = 9.00442e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5497 | 1.5497 | 1.5497 | 0.0 | 96.72 Neigh | 0.0036211 | 0.0036211 | 0.0036211 | 0.0 | 0.23 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647 -10.051708 -10.051708 32.687499 33.990294 39.764045 24.308158 -10.051708 0 648 -10.051708 -10.051708 32.687499 33.990294 39.764045 24.308158 -10.051708 0 Loop time of 1.60358 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 = -10.0517083231 -10.0517083231 -10.0517083231 Force two-norm initial, final = 0.264081 0.264081 Force max component initial, final = 0.104388 0.104388 Final line search alpha, max atom move = 9.13589e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5916 | 1.5916 | 1.5916 | 0.0 | 99.25 Neigh | 0.0037038 | 0.0037038 | 0.0037038 | 0.0 | 0.23 Comm | 0.0025535 | 0.0025535 | 0.0025535 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.00 Other | | 0.005677 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648 -10.05229 -10.05229 31.454561 34.234685 39.432993 20.696006 -10.05229 0 649 -10.05229 -10.05229 31.454561 34.234685 39.432993 20.696006 -10.05229 0 Loop time of 1.57772 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 = -10.0522896194 -10.0522896194 -10.0522896194 Force two-norm initial, final = 0.263215 0.263215 Force max component initial, final = 0.103519 0.103519 Final line search alpha, max atom move = 9.21259e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.005624 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649 -10.05226 -10.05226 31.550215 34.183002 39.472242 20.9954 -10.05226 0 650 -10.05226 -10.05226 31.550215 34.183002 39.472242 20.9954 -10.05226 0 Loop time of 1.55781 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 = -10.0522596155 -10.0522596155 -10.0522596155 Force two-norm initial, final = 0.263252 0.263252 Force max component initial, final = 0.103622 0.103622 Final line search alpha, max atom move = 9.20343e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022549 | 0.022549 | 0.022549 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650 -10.051556 -10.051556 33.023466 34.036521 39.753854 25.280023 -10.051556 0 651 -10.051556 -10.051556 33.023466 34.036521 39.753854 25.280023 -10.051556 0 Loop time of 1.586 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 = -10.051556268 -10.051556268 -10.051556268 Force two-norm initial, final = 0.264375 0.264375 Force max component initial, final = 0.104361 0.104361 Final line search alpha, max atom move = 9.13824e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.558 | 1.558 | 1.558 | 0.0 | 98.23 Neigh | 0.0036211 | 0.0036211 | 0.0036211 | 0.0 | 0.23 Comm | 0.0024033 | 0.0024033 | 0.0024033 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.02194 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651 -10.050289 -10.050289 35.743496 33.612823 40.306848 33.310818 -10.050289 0 652 -10.050289 -10.050289 35.743496 33.612823 40.306848 33.310818 -10.050289 0 Loop time of 1.60443 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 = -10.0502890419 -10.0502890419 -10.0502890419 Force two-norm initial, final = 0.267694 0.267694 Force max component initial, final = 0.105813 0.105813 Final line search alpha, max atom move = 9.01286e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5148 | 1.5148 | 1.5148 | 0.0 | 94.41 Neigh | 0.044585 | 0.044585 | 0.044585 | 0.0 | 2.78 Comm | 0.0025127 | 0.0025127 | 0.0025127 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.04248 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652 -10.048484 -10.048484 39.59501 32.914838 41.068595 44.801596 -10.048484 0 653 -10.048484 -10.048484 39.59501 32.914838 41.068595 44.801596 -10.048484 0 Loop time of 1.51419 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 = -10.0484838709 -10.0484838709 -10.0484838709 Force two-norm initial, final = 0.275254 0.275254 Force max component initial, final = 0.117612 0.117612 Final line search alpha, max atom move = 1.62173e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 99.23 Neigh | 0.0036712 | 0.0036712 | 0.0036712 | 0.0 | 0.24 Comm | 0.0025287 | 0.0025287 | 0.0025287 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.005384 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653 -10.046099 -10.046099 44.469278 32.041414 42.14527 59.221151 -10.046099 0 654 -10.046099 -10.046099 44.469278 32.041414 42.14527 59.221151 -10.046099 0 Loop time of 1.5491 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 = -10.046098609 -10.046098609 -10.046098609 Force two-norm initial, final = 0.289317 0.289317 Force max component initial, final = 0.155466 0.155466 Final line search alpha, max atom move = 1.22686e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.501 | 1.501 | 1.501 | 0.0 | 96.90 Neigh | 0.0036981 | 0.0036981 | 0.0036981 | 0.0 | 0.24 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02162 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654 -10.043458 -10.043458 49.938189 30.821918 43.404819 75.587831 -10.043458 0 655 -10.043458 -10.043458 49.938189 30.821918 43.404819 75.587831 -10.043458 0 Loop time of 1.51127 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 = -10.0434576966 -10.0434576966 -10.0434576966 Force two-norm initial, final = 0.310278 0.310278 Force max component initial, final = 0.198431 0.198431 Final line search alpha, max atom move = 9.61213e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 95.20 Neigh | 0.044507 | 0.044507 | 0.044507 | 0.0 | 2.95 Comm | 0.0023217 | 0.0023217 | 0.0023217 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Other | | 0.02563 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655 -10.040657 -10.040657 55.715547 29.380713 44.680682 93.085247 -10.040657 0 656 -10.040657 -10.040657 55.715547 29.380713 44.680682 93.085247 -10.040657 0 Loop time of 1.52885 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 = -10.0406572922 -10.0406572922 -10.0406572922 Force two-norm initial, final = 0.337525 0.337525 Force max component initial, final = 0.244365 0.244365 Final line search alpha, max atom move = 7.80532e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4767 | 1.4767 | 1.4767 | 0.0 | 96.59 Neigh | 0.003737 | 0.003737 | 0.003737 | 0.0 | 0.24 Comm | 0.0023124 | 0.0023124 | 0.0023124 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.04602 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656 -10.037872 -10.037872 61.434574 27.861165 45.973546 110.46901 -10.037872 0 657 -10.037872 -10.037872 61.434574 27.861165 45.973546 110.46901 -10.037872 0 Loop time of 1.58165 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 = -10.0378724925 -10.0378724925 -10.0378724925 Force two-norm initial, final = 0.368551 0.368551 Force max component initial, final = 0.290001 0.290001 Final line search alpha, max atom move = 6.57705e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5293 | 1.5293 | 1.5293 | 0.0 | 96.69 Neigh | 0.044505 | 0.044505 | 0.044505 | 0.0 | 2.81 Comm | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005372 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657 -10.035367 -10.035367 66.655192 26.224509 47.148842 126.59223 -10.035367 0 658 -10.035367 -10.035367 66.655192 26.224509 47.148842 126.59223 -10.035367 0 Loop time of 1.5368 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 = -10.0353671959 -10.0353671959 -10.0353671959 Force two-norm initial, final = 0.399969 0.399969 Force max component initial, final = 0.332327 0.332327 Final line search alpha, max atom move = 5.73937e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4479 | 1.4479 | 1.4479 | 0.0 | 94.22 Neigh | 0.044431 | 0.044431 | 0.044431 | 0.0 | 2.89 Comm | 0.022741 | 0.022741 | 0.022741 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02163 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658 -10.033204 -10.033204 71.102484 24.786295 48.146179 140.37498 -10.033204 0 659 -10.033204 -10.033204 71.102484 24.786295 48.146179 140.37498 -10.033204 0 Loop time of 1.53359 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 = -10.0332037254 -10.0332037254 -10.0332037254 Force two-norm initial, final = 0.428493 0.428493 Force max component initial, final = 0.368509 0.368509 Final line search alpha, max atom move = 5.17585e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5058 | 1.5058 | 1.5058 | 0.0 | 98.19 Neigh | 0.019975 | 0.019975 | 0.019975 | 0.0 | 1.30 Comm | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.005389 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659 -10.031677 -10.031677 74.353935 23.586336 48.883552 150.59192 -10.031677 0 660 -10.031677 -10.031677 74.353935 23.586336 48.883552 150.59192 -10.031677 0 Loop time of 1.53508 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 = -10.0316773378 -10.0316773378 -10.0316773378 Force two-norm initial, final = 0.45039 0.45039 Force max component initial, final = 0.39533 0.39533 Final line search alpha, max atom move = 4.8247e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4626 | 1.4626 | 1.4626 | 0.0 | 95.28 Neigh | 0.0036881 | 0.0036881 | 0.0036881 | 0.0 | 0.24 Comm | 0.022717 | 0.022717 | 0.022717 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.04603 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660 -10.030771 -10.030771 76.271668 22.871771 49.314342 156.62889 -10.030771 0 661 -10.030771 -10.030771 76.271668 22.871771 49.314342 156.62889 -10.030771 0 Loop time of 1.5395 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 = -10.0307713267 -10.0307713267 -10.0307713267 Force two-norm initial, final = 0.46361 0.46361 Force max component initial, final = 0.411178 0.411178 Final line search alpha, max atom move = 4.63874e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 95.25 Neigh | 0.044622 | 0.044622 | 0.044622 | 0.0 | 2.90 Comm | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661 -10.030717 -10.030717 76.589832 22.592868 49.294539 157.88209 -10.030717 0 662 -10.030717 -10.030717 76.589832 22.592868 49.294539 157.88209 -10.030717 0 Loop time of 1.55449 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 = -10.0307168609 -10.0307168609 -10.0307168609 Force two-norm initial, final = 0.466242 0.466242 Force max component initial, final = 0.414468 0.414468 Final line search alpha, max atom move = 4.60192e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 96.62 Neigh | 0.003731 | 0.003731 | 0.003731 | 0.0 | 0.24 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662 -10.031176 -10.031176 75.545771 23.019364 49.139113 154.47884 -10.031176 0 663 -10.031176 -10.031176 75.545771 23.019364 49.139113 154.47884 -10.031176 0 Loop time of 1.5127 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 = -10.0311756478 -10.0311756478 -10.0311756478 Force two-norm initial, final = 0.458811 0.458811 Force max component initial, final = 0.405534 0.405534 Final line search alpha, max atom move = 4.7033e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 97.91 Neigh | 0.0035822 | 0.0035822 | 0.0035822 | 0.0 | 0.24 Comm | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02559 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663 -10.032499 -10.032499 72.922681 23.844135 48.531619 146.39229 -10.032499 0 664 -10.032499 -10.032499 72.922681 23.844135 48.531619 146.39229 -10.032499 0 Loop time of 1.53373 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 = -10.0324992708 -10.0324992708 -10.0324992708 Force two-norm initial, final = 0.441148 0.441148 Force max component initial, final = 0.384306 0.384306 Final line search alpha, max atom move = 4.9631e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4652 | 1.4652 | 1.4652 | 0.0 | 95.53 Neigh | 0.044419 | 0.044419 | 0.044419 | 0.0 | 2.90 Comm | 0.0023406 | 0.0023406 | 0.0023406 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.0217 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664 -10.034355 -10.034355 69.091662 25.14888 47.65725 134.46886 -10.034355 0 665 -10.034355 -10.034355 69.091662 25.14888 47.65725 134.46886 -10.034355 0 Loop time of 1.53311 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 = -10.0343547786 -10.0343547786 -10.0343547786 Force two-norm initial, final = 0.415898 0.415898 Force max component initial, final = 0.353004 0.353004 Final line search alpha, max atom move = 5.40319e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 96.87 Neigh | 0.040292 | 0.040292 | 0.040292 | 0.0 | 2.63 Comm | 0.002336 | 0.002336 | 0.002336 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.005308 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665 -10.036761 -10.036761 64.211169 26.641007 46.498187 119.49431 -10.036761 0 666 -10.036761 -10.036761 64.211169 26.641007 46.498187 119.49431 -10.036761 0 Loop time of 1.53389 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 = -10.036761094 -10.036761094 -10.036761094 Force two-norm initial, final = 0.385525 0.385525 Force max component initial, final = 0.313694 0.313694 Final line search alpha, max atom move = 6.08029e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4488 | 1.4488 | 1.4488 | 0.0 | 94.45 Neigh | 0.044524 | 0.044524 | 0.044524 | 0.0 | 2.90 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666 -10.039395 -10.039395 58.73997 28.336977 45.22882 102.65411 -10.039395 0 667 -10.039395 -10.039395 58.73997 28.336977 45.22882 102.65411 -10.039395 0 Loop time of 1.53378 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 = -10.0393952158 -10.0393952158 -10.0393952158 Force two-norm initial, final = 0.353833 0.353833 Force max component initial, final = 0.269485 0.269485 Final line search alpha, max atom move = 7.07775e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4611 | 1.4611 | 1.4611 | 0.0 | 95.26 Neigh | 0.044476 | 0.044476 | 0.044476 | 0.0 | 2.90 Comm | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667 -10.042189 -10.042189 52.964882 29.807198 43.963935 85.123513 -10.042189 0 668 -10.042189 -10.042189 52.964882 29.807198 43.963935 85.123513 -10.042189 0 Loop time of 1.50779 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 = -10.0421886972 -10.0421886972 -10.0421886972 Force two-norm initial, final = 0.324211 0.324211 Force max component initial, final = 0.223464 0.223464 Final line search alpha, max atom move = 8.53536e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.415 | 1.415 | 1.415 | 0.0 | 93.84 Neigh | 0.024025 | 0.024025 | 0.024025 | 0.0 | 1.59 Comm | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.06647 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668 -10.044881 -10.044881 47.322765 31.178173 42.754388 68.035734 -10.044881 0 669 -10.044881 -10.044881 47.322765 31.178173 42.754388 68.035734 -10.044881 0 Loop time of 1.52997 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 = -10.0448812701 -10.0448812701 -10.0448812701 Force two-norm initial, final = 0.299692 0.299692 Force max component initial, final = 0.178606 0.178606 Final line search alpha, max atom move = 1.06791e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4981 | 1.4981 | 1.4981 | 0.0 | 97.91 Neigh | 0.0037069 | 0.0037069 | 0.0037069 | 0.0 | 0.24 Comm | 0.0023534 | 0.0023534 | 0.0023534 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669 -10.047363 -10.047363 42.123692 32.293516 41.620834 52.456726 -10.047363 0 670 -10.047363 -10.047363 42.123692 32.293516 41.620834 52.456726 -10.047363 0 Loop time of 1.55597 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 = -10.0473628014 -10.0473628014 -10.0473628014 Force two-norm initial, final = 0.281932 0.281932 Force max component initial, final = 0.137708 0.137708 Final line search alpha, max atom move = 1.38507e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5035 | 1.5035 | 1.5035 | 0.0 | 96.63 Neigh | 0.0036469 | 0.0036469 | 0.0036469 | 0.0 | 0.23 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670 -10.049451 -10.049451 37.706838 33.160214 40.637632 39.322669 -10.049451 0 671 -10.049451 -10.049451 37.706838 33.160214 40.637632 39.322669 -10.049451 0 Loop time of 1.60411 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 = -10.0494510165 -10.0494510165 -10.0494510165 Force two-norm initial, final = 0.271057 0.271057 Force max component initial, final = 0.106681 0.106681 Final line search alpha, max atom move = 8.9395e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 96.73 Neigh | 0.044294 | 0.044294 | 0.044294 | 0.0 | 2.76 Comm | 0.0024619 | 0.0024619 | 0.0024619 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.005673 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671 -10.050973 -10.050973 34.368279 33.807269 39.94275 29.354818 -10.050973 0 672 -10.050973 -10.050973 34.368279 33.807269 39.94275 29.354818 -10.050973 0 Loop time of 1.60303 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 = -10.0509730896 -10.0509730896 -10.0509730896 Force two-norm initial, final = 0.265726 0.265726 Force max component initial, final = 0.104857 0.104857 Final line search alpha, max atom move = 9.09502e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 94.43 Neigh | 0.044433 | 0.044433 | 0.044433 | 0.0 | 2.77 Comm | 0.0024483 | 0.0024483 | 0.0024483 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.04234 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672 -10.051947 -10.051947 32.216037 34.187864 39.515074 22.945174 -10.051947 0 673 -10.051947 -10.051947 32.216037 34.187864 39.515074 22.945174 -10.051947 0 Loop time of 1.60114 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 = -10.05194702 -10.05194702 -10.05194702 Force two-norm initial, final = 0.263676 0.263676 Force max component initial, final = 0.103734 0.103734 Final line search alpha, max atom move = 9.19346e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5161 | 1.5161 | 1.5161 | 0.0 | 94.69 Neigh | 0.003634 | 0.003634 | 0.003634 | 0.0 | 0.23 Comm | 0.0024436 | 0.0024436 | 0.0024436 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016367 | 0.016367 | 0.016367 | 0.0 | 1.02 Other | | 0.06256 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673 -10.05236 -10.05236 31.334604 34.217747 39.377181 20.408883 -10.05236 0 674 -10.05236 -10.05236 31.334604 34.217747 39.377181 20.408883 -10.05236 0 Loop time of 1.57877 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 = -10.0523603175 -10.0523603175 -10.0523603175 Force two-norm initial, final = 0.263111 0.263111 Force max component initial, final = 0.103372 0.103372 Final line search alpha, max atom move = 9.22565e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5095 | 1.5095 | 1.5095 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022352 | 0.0022352 | 0.0022352 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Other | | 0.06692 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674 -10.052158 -10.052158 31.792363 34.04492 39.559362 21.772807 -10.052158 0 675 -10.052158 -10.052158 31.792363 34.04492 39.559362 21.772807 -10.052158 0 Loop time of 1.57799 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 = -10.05215764 -10.05215764 -10.05215764 Force two-norm initial, final = 0.263357 0.263357 Force max component initial, final = 0.10385 0.10385 Final line search alpha, max atom move = 9.18316e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022664 | 0.022664 | 0.022664 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.005697 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675 -10.051312 -10.051312 33.586571 33.694836 40.003943 27.060933 -10.051312 0 676 -10.051312 -10.051312 33.586571 33.694836 40.003943 27.060933 -10.051312 0 Loop time of 1.60273 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 = -10.0513124165 -10.0513124165 -10.0513124165 Force two-norm initial, final = 0.264877 0.264877 Force max component initial, final = 0.105017 0.105017 Final line search alpha, max atom move = 9.08111e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5908 | 1.5908 | 1.5908 | 0.0 | 99.25 Neigh | 0.003655 | 0.003655 | 0.003655 | 0.0 | 0.23 Comm | 0.0025153 | 0.0025153 | 0.0025153 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.005698 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676 -10.049915 -10.049915 36.57712 33.080883 40.735905 35.914573 -10.049915 0 677 -10.049915 -10.049915 36.57712 33.080883 40.735905 35.914573 -10.049915 0 Loop time of 1.58033 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 = -10.049914919 -10.049914919 -10.049914919 Force two-norm initial, final = 0.269058 0.269058 Force max component initial, final = 0.106939 0.106939 Final line search alpha, max atom move = 8.91793e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5483 | 1.5483 | 1.5483 | 0.0 | 97.97 Neigh | 0.003582 | 0.003582 | 0.003582 | 0.0 | 0.23 Comm | 0.0023994 | 0.0023994 | 0.0023994 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677 -10.047947 -10.047947 40.660585 32.294805 41.659496 48.027454 -10.047947 0 678 -10.047947 -10.047947 40.660585 32.294805 41.659496 48.027454 -10.047947 0 Loop time of 1.53324 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 = -10.0479468053 -10.0479468053 -10.0479468053 Force two-norm initial, final = 0.278027 0.278027 Force max component initial, final = 0.126081 0.126081 Final line search alpha, max atom move = 1.5128e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 94.19 Neigh | 0.044434 | 0.044434 | 0.044434 | 0.0 | 2.90 Comm | 0.0024383 | 0.0024383 | 0.0024383 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.04217 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678 -10.046726 -10.046726 43.213667 32.819621 41.39234 55.429041 -10.046726 0 679 -10.046726 -10.046726 43.213667 32.819621 41.39234 55.429041 -10.046726 0 Loop time of 1.5098 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 = -10.0467262375 -10.0467262375 -10.0467262375 Force two-norm initial, final = 0.285126 0.285126 Force max component initial, final = 0.145511 0.145511 Final line search alpha, max atom move = 1.31079e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4618 | 1.4618 | 1.4618 | 0.0 | 96.82 Neigh | 0.04022 | 0.04022 | 0.04022 | 0.0 | 2.66 Comm | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.005359 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679 -10.044089 -10.044089 48.707969 31.743914 42.463175 71.91682 -10.044089 0 680 -10.044089 -10.044089 48.707969 31.743914 42.463175 71.91682 -10.044089 0 Loop time of 1.51206 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 = -10.044088611 -10.044088611 -10.044088611 Force two-norm initial, final = 0.304964 0.304964 Force max component initial, final = 0.188794 0.188794 Final line search alpha, max atom move = 1.01028e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 97.88 Neigh | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 0.24 Comm | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680 -10.04119 -10.04119 54.692108 30.396283 43.719039 89.961001 -10.04119 0 681 -10.04119 -10.04119 54.692108 30.396283 43.719039 89.961001 -10.04119 0 Loop time of 1.52734 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 = -10.0411902241 -10.0411902241 -10.0411902241 Force two-norm initial, final = 0.332112 0.332112 Force max component initial, final = 0.236163 0.236163 Final line search alpha, max atom move = 8.07639e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 94.18 Neigh | 0.0036552 | 0.0036552 | 0.0036552 | 0.0 | 0.24 Comm | 0.059418 | 0.059418 | 0.059418 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681 -10.038203 -10.038203 60.805255 28.859606 44.953835 108.60232 -10.038203 0 682 -10.038203 -10.038203 60.805255 28.859606 44.953835 108.60232 -10.038203 0 Loop time of 1.53435 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 = -10.0382029666 -10.0382029666 -10.0382029666 Force two-norm initial, final = 0.364752 0.364752 Force max component initial, final = 0.2851 0.2851 Final line search alpha, max atom move = 6.6901e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4657 | 1.4657 | 1.4657 | 0.0 | 95.53 Neigh | 0.04034 | 0.04034 | 0.04034 | 0.0 | 2.63 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.005507 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682 -10.035374 -10.035374 66.614435 27.257607 46.164828 126.42087 -10.035374 0 683 -10.035374 -10.035374 66.614435 27.257607 46.164828 126.42087 -10.035374 0 Loop time of 1.50596 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 = -10.0353743346 -10.0353743346 -10.0353743346 Force two-norm initial, final = 0.39931 0.39931 Force max component initial, final = 0.331877 0.331877 Final line search alpha, max atom move = 5.74715e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4172 | 1.4172 | 1.4172 | 0.0 | 94.10 Neigh | 0.040416 | 0.040416 | 0.040416 | 0.0 | 2.68 Comm | 0.0022993 | 0.0022993 | 0.0022993 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020436 | 0.020436 | 0.020436 | 0.0 | 1.36 Other | | 0.02565 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683 -10.032865 -10.032865 71.754773 25.667571 47.200466 142.39628 -10.032865 0 684 -10.032865 -10.032865 71.754773 25.667571 47.200466 142.39628 -10.032865 0 Loop time of 1.50796 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 = -10.0328652228 -10.0328652228 -10.0328652228 Force two-norm initial, final = 0.4324 0.4324 Force max component initial, final = 0.373815 0.373815 Final line search alpha, max atom move = 5.10238e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 96.54 Neigh | 0.003664 | 0.003664 | 0.003664 | 0.0 | 0.24 Comm | 0.022707 | 0.022707 | 0.022707 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02569 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684 -10.030904 -10.030904 75.830687 24.260589 48.058912 155.17256 -10.030904 0 685 -10.030904 -10.030904 75.830687 24.260589 48.058912 155.17256 -10.030904 0 Loop time of 1.53346 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 = -10.0309041407 -10.0309041407 -10.0309041407 Force two-norm initial, final = 0.460016 0.460016 Force max component initial, final = 0.407355 0.407355 Final line search alpha, max atom move = 4.68227e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 93.92 Neigh | 0.044544 | 0.044544 | 0.044544 | 0.0 | 2.90 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685 -10.029608 -10.029608 78.571067 23.251662 48.605465 163.85607 -10.029608 0 686 -10.029608 -10.029608 78.571067 23.251662 48.605465 163.85607 -10.029608 0 Loop time of 1.53337 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 = -10.0296080772 -10.0296080772 -10.0296080772 Force two-norm initial, final = 0.479247 0.479247 Force max component initial, final = 0.430151 0.430151 Final line search alpha, max atom move = 4.43414e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.424 | 1.424 | 1.424 | 0.0 | 92.87 Neigh | 0.040341 | 0.040341 | 0.040341 | 0.0 | 2.63 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686 -10.029049 -10.029049 79.795214 22.76482 48.853597 167.76722 -10.029049 0 687 -10.029049 -10.029049 79.795214 22.76482 48.853597 167.76722 -10.029049 0 Loop time of 1.52805 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 = -10.0290488737 -10.0290488737 -10.0290488737 Force two-norm initial, final = 0.488013 0.488013 Force max component initial, final = 0.440419 0.440419 Final line search alpha, max atom move = 4.33076e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4146 | 1.4146 | 1.4146 | 0.0 | 92.58 Neigh | 0.044473 | 0.044473 | 0.044473 | 0.0 | 2.91 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.04605 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687 -10.029257 -10.029257 79.421984 22.785711 48.792334 166.68791 -10.029257 0 688 -10.029257 -10.029257 79.421984 22.785711 48.792334 166.68791 -10.029257 0 Loop time of 1.52169 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 = -10.029256922 -10.029256922 -10.029256922 Force two-norm initial, final = 0.485553 0.485553 Force max component initial, final = 0.437585 0.437585 Final line search alpha, max atom move = 4.35881e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 96.57 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 2.92 Comm | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.005352 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68462 ave 68462 max 68462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68462 Ave neighs/atom = 590.19 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 : 688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688 -10.030237 -10.030237 77.46307 23.479215 48.383009 160.52699 -10.030237 0 689 -10.030237 -10.030237 77.46307 23.479215 48.383009 160.52699 -10.030237 0 Loop time of 1.52793 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 = -10.0302374092 -10.0302374092 -10.0302374092 Force two-norm initial, final = 0.471737 0.471737 Force max component initial, final = 0.421412 0.421412 Final line search alpha, max atom move = 4.52609e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 94.18 Neigh | 0.044346 | 0.044346 | 0.044346 | 0.0 | 2.90 Comm | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689 -10.031957 -10.031957 74.031614 24.559509 47.653478 149.88185 -10.031957 0 690 -10.031957 -10.031957 74.031614 24.559509 47.653478 149.88185 -10.031957 0 Loop time of 1.52685 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 = -10.0319569915 -10.0319569915 -10.0319569915 Force two-norm initial, final = 0.448271 0.448271 Force max component initial, final = 0.393466 0.393466 Final line search alpha, max atom move = 4.84755e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.438 | 1.438 | 1.438 | 0.0 | 94.18 Neigh | 0.024039 | 0.024039 | 0.024039 | 0.0 | 1.57 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690 -10.034281 -10.034281 69.381594 25.983975 46.626937 135.53387 -10.034281 0 691 -10.034281 -10.034281 69.381594 25.983975 46.626937 135.53387 -10.034281 0 Loop time of 1.52873 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 = -10.0342809561 -10.0342809561 -10.0342809561 Force two-norm initial, final = 0.417635 0.417635 Force max component initial, final = 0.3558 0.3558 Final line search alpha, max atom move = 5.36073e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 96.58 Neigh | 0.00371 | 0.00371 | 0.00371 | 0.0 | 0.24 Comm | 0.0023677 | 0.0023677 | 0.0023677 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691 -10.036882 -10.036882 63.962883 27.710787 45.477251 118.70061 -10.036882 0 692 -10.036882 -10.036882 63.962883 27.710787 45.477251 118.70061 -10.036882 0 Loop time of 1.53468 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 = -10.0368823946 -10.0368823946 -10.0368823946 Force two-norm initial, final = 0.383658 0.383658 Force max component initial, final = 0.31161 0.31161 Final line search alpha, max atom move = 6.12095e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 97.92 Neigh | 0.0037601 | 0.0037601 | 0.0037601 | 0.0 | 0.25 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.00 Other | | 0.00543 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692 -10.039725 -10.039725 58.035522 29.362351 44.302763 100.44145 -10.039725 0 693 -10.039725 -10.039725 58.035522 29.362351 44.302763 100.44145 -10.039725 0 Loop time of 1.53019 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 = -10.0397252885 -10.0397252885 -10.0397252885 Force two-norm initial, final = 0.349692 0.349692 Force max component initial, final = 0.263677 0.263677 Final line search alpha, max atom move = 7.23367e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4576 | 1.4576 | 1.4576 | 0.0 | 95.26 Neigh | 0.0036569 | 0.0036569 | 0.0036569 | 0.0 | 0.24 Comm | 0.02275 | 0.02275 | 0.02275 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.04612 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693 -10.042665 -10.042665 51.954954 30.808034 43.108735 81.948093 -10.042665 0 694 -10.042665 -10.042665 51.954954 30.808034 43.108735 81.948093 -10.042665 0 Loop time of 1.54062 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 = -10.0426651791 -10.0426651791 -10.0426651791 Force two-norm initial, final = 0.319189 0.319189 Force max component initial, final = 0.215128 0.215128 Final line search alpha, max atom move = 8.8661e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4514 | 1.4514 | 1.4514 | 0.0 | 94.21 Neigh | 0.0037379 | 0.0037379 | 0.0037379 | 0.0 | 0.24 Comm | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.08302 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694 -10.045442 -10.045442 46.159745 32.055647 41.933722 64.489867 -10.045442 0 695 -10.045442 -10.045442 46.159745 32.055647 41.933722 64.489867 -10.045442 0 Loop time of 1.53577 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 = -10.0454416204 -10.0454416204 -10.0454416204 Force two-norm initial, final = 0.29513 0.29513 Force max component initial, final = 0.169297 0.169297 Final line search alpha, max atom move = 1.12663e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4626 | 1.4626 | 1.4626 | 0.0 | 95.24 Neigh | 0.044675 | 0.044675 | 0.044675 | 0.0 | 2.91 Comm | 0.022862 | 0.022862 | 0.022862 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.005544 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695 -10.047892 -10.047892 40.992875 33.046433 40.937435 48.994755 -10.047892 0 696 -10.047892 -10.047892 40.992875 33.046433 40.937435 48.994755 -10.047892 0 Loop time of 1.53342 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 = -10.0478924997 -10.0478924997 -10.0478924997 Force two-norm initial, final = 0.278665 0.278665 Force max component initial, final = 0.12862 0.12862 Final line search alpha, max atom move = 1.48293e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 95.52 Neigh | 0.0037289 | 0.0037289 | 0.0037289 | 0.0 | 0.24 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.04204 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696 -10.049886 -10.049886 36.74139 33.712437 40.141788 36.369945 -10.049886 0 697 -10.049886 -10.049886 36.74139 33.712437 40.141788 36.369945 -10.049886 0 Loop time of 1.60391 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 = -10.0498862399 -10.0498862399 -10.0498862399 Force two-norm initial, final = 0.269225 0.269225 Force max component initial, final = 0.105379 0.105379 Final line search alpha, max atom move = 9.04992e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 96.72 Neigh | 0.044518 | 0.044518 | 0.044518 | 0.0 | 2.78 Comm | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.00 Other | | 0.005609 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697 -10.051247 -10.051247 33.684775 34.244627 39.612888 27.196811 -10.051247 0 698 -10.051247 -10.051247 33.684775 34.244627 39.612888 27.196811 -10.051247 0 Loop time of 1.6032 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 = -10.0512473245 -10.0512473245 -10.0512473245 Force two-norm initial, final = 0.265007 0.265007 Force max component initial, final = 0.103991 0.103991 Final line search alpha, max atom move = 9.17076e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 93.15 Neigh | 0.040485 | 0.040485 | 0.040485 | 0.0 | 2.53 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.0465 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698 -10.052147 -10.052147 31.792498 34.300429 39.375191 21.701873 -10.052147 0 699 -10.052147 -10.052147 31.792498 34.300429 39.375191 21.701873 -10.052147 0 Loop time of 1.60449 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 = -10.0521466012 -10.0521466012 -10.0521466012 Force two-norm initial, final = 0.263382 0.263382 Force max component initial, final = 0.103367 0.103367 Final line search alpha, max atom move = 9.22612e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5761 | 1.5761 | 1.5761 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022125 | 0.0022125 | 0.0022125 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.02612 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699 -10.052373 -10.052373 31.275882 34.141467 39.447863 20.238314 -10.052373 0 700 -10.052373 -10.052373 31.275882 34.141467 39.447863 20.238314 -10.052373 0 Loop time of 1.57574 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 = -10.0523734357 -10.0523734357 -10.0523734357 Force two-norm initial, final = 0.263095 0.263095 Force max component initial, final = 0.103558 0.103558 Final line search alpha, max atom move = 9.20912e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022147 | 0.0022147 | 0.0022147 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.04639 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700 -10.052006 -10.052006 32.076854 33.806419 39.798391 22.625752 -10.052006 0 701 -10.052006 -10.052006 32.076854 33.806419 39.798391 22.625752 -10.052006 0 Loop time of 1.60399 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 = -10.0520059414 -10.0520059414 -10.0520059414 Force two-norm initial, final = 0.263566 0.263566 Force max component initial, final = 0.104478 0.104478 Final line search alpha, max atom move = 9.12801e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 96.72 Neigh | 0.0036681 | 0.0036681 | 0.0036681 | 0.0 | 0.23 Comm | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.04651 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701 -10.051019 -10.051019 34.167559 33.259324 40.426311 28.817043 -10.051019 0 702 -10.051019 -10.051019 34.167559 33.259324 40.426311 28.817043 -10.051019 0 Loop time of 1.60441 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 = -10.0510185991 -10.0510185991 -10.0510185991 Force two-norm initial, final = 0.265569 0.265569 Force max component initial, final = 0.106126 0.106126 Final line search alpha, max atom move = 8.98623e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5396 | 1.5396 | 1.5396 | 0.0 | 95.96 Neigh | 0.0036721 | 0.0036721 | 0.0036721 | 0.0 | 0.23 Comm | 0.0024202 | 0.0024202 | 0.0024202 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.05868 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702 -10.049498 -10.049498 37.387899 32.455424 41.309925 38.398348 -10.049498 0 703 -10.049498 -10.049498 37.387899 32.455424 41.309925 38.398348 -10.049498 0 Loop time of 1.60867 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 = -10.0494981766 -10.0494981766 -10.0494981766 Force two-norm initial, final = 0.270646 0.270646 Force max component initial, final = 0.108446 0.108446 Final line search alpha, max atom move = 8.79402e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 96.71 Neigh | 0.044648 | 0.044648 | 0.044648 | 0.0 | 2.78 Comm | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.00567 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703 -10.047462 -10.047462 41.587787 31.522238 42.441916 50.799206 -10.047462 0 704 -10.047462 -10.047462 41.587787 31.522238 42.441916 50.799206 -10.047462 0 Loop time of 1.51326 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 = -10.0474616622 -10.0474616622 -10.0474616622 Force two-norm initial, final = 0.280711 0.280711 Force max component initial, final = 0.133357 0.133357 Final line search alpha, max atom move = 1.43026e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 96.54 Neigh | 0.0037539 | 0.0037539 | 0.0037539 | 0.0 | 0.25 Comm | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.04611 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704 -10.045169 -10.045169 46.394153 30.27363 43.763317 65.145513 -10.045169 0 705 -10.045169 -10.045169 46.394153 30.27363 43.763317 65.145513 -10.045169 0 Loop time of 1.52906 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 = -10.0451694926 -10.0451694926 -10.0451694926 Force two-norm initial, final = 0.296535 0.296535 Force max component initial, final = 0.171018 0.171018 Final line search alpha, max atom move = 1.11529e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 98.17 Neigh | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 0.24 Comm | 0.01871 | 0.01871 | 0.01871 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.00544 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705 -10.04267 -10.04267 51.56617 28.892666 45.15343 80.652413 -10.04267 0 706 -10.04267 -10.04267 51.56617 28.892666 45.15343 80.652413 -10.04267 0 Loop time of 1.51448 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 = -10.0426699909 -10.0426699909 -10.0426699909 Force two-norm initial, final = 0.31805 0.31805 Force max component initial, final = 0.211727 0.211727 Final line search alpha, max atom move = 9.00854e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 98.18 Neigh | 0.0036559 | 0.0036559 | 0.0036559 | 0.0 | 0.24 Comm | 0.0023124 | 0.0023124 | 0.0023124 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.0216 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706 -10.040187 -10.040187 56.711245 27.401415 46.514327 96.217994 -10.040187 0 707 -10.040187 -10.040187 56.711245 27.401415 46.514327 96.217994 -10.040187 0 Loop time of 1.50855 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 = -10.0401867892 -10.0401867892 -10.0401867892 Force two-norm initial, final = 0.34335 0.34335 Force max component initial, final = 0.252589 0.252589 Final line search alpha, max atom move = 7.55119e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 96.81 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.25 Comm | 0.0022647 | 0.0022647 | 0.0022647 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.04215 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707 -10.037833 -10.037833 61.516503 25.942103 47.884101 110.7233 -10.037833 0 708 -10.037833 -10.037833 61.516503 25.942103 47.884101 110.7233 -10.037833 0 Loop time of 1.52938 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 = -10.0378332663 -10.0378332663 -10.0378332663 Force two-norm initial, final = 0.369735 0.369735 Force max component initial, final = 0.290668 0.290668 Final line search alpha, max atom move = 6.56194e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 97.92 Neigh | 0.0036769 | 0.0036769 | 0.0036769 | 0.0 | 0.24 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.005285 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708 -10.035875 -10.035875 65.565049 24.59242 48.949497 123.15323 -10.035875 0 709 -10.035875 -10.035875 65.565049 24.59242 48.949497 123.15323 -10.035875 0 Loop time of 1.55484 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 = -10.0358748106 -10.0358748106 -10.0358748106 Force two-norm initial, final = 0.393918 0.393918 Force max component initial, final = 0.323299 0.323299 Final line search alpha, max atom move = 5.89964e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4657 | 1.4657 | 1.4657 | 0.0 | 94.27 Neigh | 0.0037501 | 0.0037501 | 0.0037501 | 0.0 | 0.24 Comm | 0.05945 | 0.05945 | 0.05945 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709 -10.034518 -10.034518 68.513379 23.486153 49.72558 132.3284 -10.034518 0 710 -10.034518 -10.034518 68.513379 23.486153 49.72558 132.3284 -10.034518 0 Loop time of 1.51172 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 = -10.0345180157 -10.0345180157 -10.0345180157 Force two-norm initial, final = 0.412536 0.412536 Force max component initial, final = 0.347385 0.347385 Final line search alpha, max atom move = 5.49058e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 95.46 Neigh | 0.0037029 | 0.0037029 | 0.0037029 | 0.0 | 0.24 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.02173 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710 -10.033716 -10.033716 70.255494 22.794949 50.175401 137.79613 -10.033716 0 711 -10.033716 -10.033716 70.255494 22.794949 50.175401 137.79613 -10.033716 0 Loop time of 1.52521 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 = -10.0337159219 -10.0337159219 -10.0337159219 Force two-norm initial, final = 0.423914 0.423914 Force max component initial, final = 0.361739 0.361739 Final line search alpha, max atom move = 5.27272e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5137 | 1.5137 | 1.5137 | 0.0 | 99.25 Neigh | 0.0036891 | 0.0036891 | 0.0036891 | 0.0 | 0.24 Comm | 0.0023453 | 0.0023453 | 0.0023453 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.005373 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711 -10.033595 -10.033595 70.610068 22.527089 50.282986 139.02013 -10.033595 0 712 -10.033595 -10.033595 70.610068 22.527089 50.282986 139.02013 -10.033595 0 Loop time of 1.50849 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 = -10.0335953736 -10.0335953736 -10.0335953736 Force two-norm initial, final = 0.426449 0.426449 Force max component initial, final = 0.364952 0.364952 Final line search alpha, max atom move = 5.2263e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 98.17 Neigh | 0.003598 | 0.003598 | 0.003598 | 0.0 | 0.24 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.005306 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712 -10.034153 -10.034153 69.559881 22.879475 50.002146 135.79802 -10.034153 0 713 -10.034153 -10.034153 69.559881 22.879475 50.002146 135.79802 -10.034153 0 Loop time of 1.52771 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 = -10.0341530173 -10.0341530173 -10.0341530173 Force two-norm initial, final = 0.419622 0.419622 Force max component initial, final = 0.356494 0.356494 Final line search alpha, max atom move = 5.3503e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 95.78 Neigh | 0.0035899 | 0.0035899 | 0.0035899 | 0.0 | 0.23 Comm | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.05843 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713 -10.03527 -10.03527 67.242452 23.661011 49.395603 128.67074 -10.03527 0 714 -10.03527 -10.03527 67.242452 23.661011 49.395603 128.67074 -10.03527 0 Loop time of 1.53411 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 = -10.0352700557 -10.0352700557 -10.0352700557 Force two-norm initial, final = 0.404858 0.404858 Force max component initial, final = 0.337783 0.337783 Final line search alpha, max atom move = 5.64666e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4204 | 1.4204 | 1.4204 | 0.0 | 92.59 Neigh | 0.00369 | 0.00369 | 0.00369 | 0.0 | 0.24 Comm | 0.063629 | 0.063629 | 0.063629 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.04629 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714 -10.036959 -10.036959 63.757776 24.850781 48.412802 118.00974 -10.036959 0 715 -10.036959 -10.036959 63.757776 24.850781 48.412802 118.00974 -10.036959 0 Loop time of 1.50679 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 = -10.0369588303 -10.0369588303 -10.0369588303 Force two-norm initial, final = 0.383455 0.383455 Force max component initial, final = 0.309796 0.309796 Final line search alpha, max atom move = 6.15678e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 96.81 Neigh | 0.0036478 | 0.0036478 | 0.0036478 | 0.0 | 0.24 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02162 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715 -10.039053 -10.039053 59.394262 26.313195 47.257588 104.612 -10.039053 0 716 -10.039053 -10.039053 59.394262 26.313195 47.257588 104.612 -10.039053 0 Loop time of 1.5119 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 = -10.0390530565 -10.0390530565 -10.0390530565 Force two-norm initial, final = 0.358089 0.358089 Force max component initial, final = 0.274625 0.274625 Final line search alpha, max atom move = 6.94529e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 93.85 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 2.94 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716 -10.041438 -10.041438 54.439532 27.842288 45.948238 89.528071 -10.041438 0 717 -10.041438 -10.041438 54.439532 27.842288 45.948238 89.528071 -10.041438 0 Loop time of 1.50841 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 = -10.0414375507 -10.0414375507 -10.0414375507 Force two-norm initial, final = 0.331878 0.331878 Force max component initial, final = 0.235027 0.235027 Final line search alpha, max atom move = 8.11545e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4767 | 1.4767 | 1.4767 | 0.0 | 97.90 Neigh | 0.0036852 | 0.0036852 | 0.0036852 | 0.0 | 0.24 Comm | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02565 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717 -10.043939 -10.043939 49.246867 29.244135 44.596622 73.899845 -10.043939 0 718 -10.043939 -10.043939 49.246867 29.244135 44.596622 73.899845 -10.043939 0 Loop time of 1.53344 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 = -10.0439394351 -10.0439394351 -10.0439394351 Force two-norm initial, final = 0.307968 0.307968 Force max component initial, final = 0.194 0.194 Final line search alpha, max atom move = 9.83169e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 96.58 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.24 Comm | 0.0024555 | 0.0024555 | 0.0024555 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718 -10.046349 -10.046349 44.202308 30.575332 43.243262 58.788328 -10.046349 0 719 -10.046349 -10.046349 44.202308 30.575332 43.243262 58.788328 -10.046349 0 Loop time of 1.51697 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 = -10.0463493932 -10.0463493932 -10.0463493932 Force two-norm initial, final = 0.288792 0.288792 Force max component initial, final = 0.15433 0.15433 Final line search alpha, max atom move = 1.23589e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 97.90 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.24 Comm | 0.022743 | 0.022743 | 0.022743 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.005401 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719 -10.048468 -10.048468 39.673918 31.77017 42.056324 45.195261 -10.048468 0 720 -10.048468 -10.048468 39.673918 31.77017 42.056324 45.195261 -10.048468 0 Loop time of 1.53159 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 = -10.0484681734 -10.0484681734 -10.0484681734 Force two-norm initial, final = 0.275629 0.275629 Force max component initial, final = 0.118646 0.118646 Final line search alpha, max atom move = 1.6076e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 96.59 Neigh | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 0.24 Comm | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720 -10.050297 -10.050297 35.853768 32.668124 40.993024 33.900155 -10.050297 0 721 -10.050297 -10.050297 35.853768 32.668124 40.993024 33.900155 -10.050297 0 Loop time of 1.57716 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 = -10.0502971851 -10.0502971851 -10.0502971851 Force two-norm initial, final = 0.267864 0.267864 Force max component initial, final = 0.107614 0.107614 Final line search alpha, max atom move = 8.862e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5287 | 1.5287 | 1.5287 | 0.0 | 96.93 Neigh | 0.003572 | 0.003572 | 0.003572 | 0.0 | 0.23 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721 -10.051518 -10.051518 33.144706 33.447789 40.214353 25.771978 -10.051518 0 722 -10.051518 -10.051518 33.144706 33.447789 40.214353 25.771978 -10.051518 0 Loop time of 1.58267 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 = -10.0515177586 -10.0515177586 -10.0515177586 Force two-norm initial, final = 0.264461 0.264461 Force max component initial, final = 0.10557 0.10557 Final line search alpha, max atom move = 9.03359e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 97.96 Neigh | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 0.23 Comm | 0.0024703 | 0.0024703 | 0.0024703 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.0261 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68606 ave 68606 max 68606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68606 Ave neighs/atom = 591.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722 -10.052176 -10.052176 31.631923 34.001153 39.722056 21.172559 -10.052176 0 723 -10.052176 -10.052176 31.631923 34.001153 39.722056 21.172559 -10.052176 0 Loop time of 1.58783 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 = -10.0521755715 -10.0521755715 -10.0521755715 Force two-norm initial, final = 0.263383 0.263383 Force max component initial, final = 0.104277 0.104277 Final line search alpha, max atom move = 9.14555e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5594 | 1.5594 | 1.5594 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022695 | 0.0022695 | 0.0022695 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Other | | 0.02611 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723 -10.052307 -10.052307 31.363151 34.269992 39.437904 20.381555 -10.052307 0 724 -10.052307 -10.052307 31.363151 34.269992 39.437904 20.381555 -10.052307 0 Loop time of 1.55927 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 = -10.0523066354 -10.0523066354 -10.0523066354 Force two-norm initial, final = 0.263222 0.263222 Force max component initial, final = 0.103531 0.103531 Final line search alpha, max atom move = 9.21145e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5514 | 1.5514 | 1.5514 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.005591 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724 -10.05188 -10.05188 32.389133 34.204367 39.492985 23.470047 -10.05188 0 725 -10.05188 -10.05188 32.389133 34.204367 39.492985 23.470047 -10.05188 0 Loop time of 1.60099 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 = -10.0518803922 -10.0518803922 -10.0518803922 Force two-norm initial, final = 0.263782 0.263782 Force max component initial, final = 0.103676 0.103676 Final line search alpha, max atom move = 9.1986e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 93.16 Neigh | 0.040334 | 0.040334 | 0.040334 | 0.0 | 2.52 Comm | 0.022805 | 0.022805 | 0.022805 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.04631 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725 -10.05067 -10.05067 34.860681 34.102781 39.893249 30.586012 -10.05067 0 726 -10.05067 -10.05067 34.860681 34.102781 39.893249 30.586012 -10.05067 0 Loop time of 1.60313 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 = -10.0506703675 -10.0506703675 -10.0506703675 Force two-norm initial, final = 0.266459 0.266459 Force max component initial, final = 0.104727 0.104727 Final line search alpha, max atom move = 9.10631e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5749 | 1.5749 | 1.5749 | 0.0 | 98.24 Neigh | 0.00366 | 0.00366 | 0.00366 | 0.0 | 0.23 Comm | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.02198 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726 -10.04908 -10.04908 38.399357 33.502208 40.464019 41.231842 -10.04908 0 727 -10.04908 -10.04908 38.399357 33.502208 40.464019 41.231842 -10.04908 0 Loop time of 1.60747 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 = -10.0490800745 -10.0490800745 -10.0490800745 Force two-norm initial, final = 0.27247 0.27247 Force max component initial, final = 0.108241 0.108241 Final line search alpha, max atom move = 8.81067e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5546 | 1.5546 | 1.5546 | 0.0 | 96.71 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 0.23 Comm | 0.0025289 | 0.0025289 | 0.0025289 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.04655 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727 -10.046772 -10.046772 43.142957 32.792669 41.381489 55.254713 -10.046772 0 728 -10.046772 -10.046772 43.142957 32.792669 41.381489 55.254713 -10.046772 0 Loop time of 1.51237 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 = -10.0467723935 -10.0467723935 -10.0467723935 Force two-norm initial, final = 0.284913 0.284913 Force max component initial, final = 0.145053 0.145053 Final line search alpha, max atom move = 1.31493e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4192 | 1.4192 | 1.4192 | 0.0 | 93.84 Neigh | 0.044511 | 0.044511 | 0.044511 | 0.0 | 2.94 Comm | 0.002389 | 0.002389 | 0.002389 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728 -10.045598 -10.045598 45.664787 33.306891 40.981154 62.706317 -10.045598 0 729 -10.045598 -10.045598 45.664787 33.306891 40.981154 62.706317 -10.045598 0 Loop time of 1.50834 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 = -10.0455977925 -10.0455977925 -10.0455977925 Force two-norm initial, final = 0.293068 0.293068 Force max component initial, final = 0.164615 0.164615 Final line search alpha, max atom move = 1.15867e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4357 | 1.4357 | 1.4357 | 0.0 | 95.18 Neigh | 0.0036368 | 0.0036368 | 0.0036368 | 0.0 | 0.24 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729 -10.042593 -10.042593 51.83612 32.350248 41.891295 81.266816 -10.042593 0 730 -10.042593 -10.042593 51.83612 32.350248 41.891295 81.266816 -10.042593 0 Loop time of 1.53824 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 = -10.0425932154 -10.0425932154 -10.0425932154 Force two-norm initial, final = 0.318163 0.318163 Force max component initial, final = 0.21334 0.21334 Final line search alpha, max atom move = 8.94043e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4245 | 1.4245 | 1.4245 | 0.0 | 92.60 Neigh | 0.0036838 | 0.0036838 | 0.0036838 | 0.0 | 0.24 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020407 | 0.020407 | 0.020407 | 0.0 | 1.33 Other | | 0.06678 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730 -10.039446 -10.039446 58.397337 30.951609 42.962145 101.27826 -10.039446 0 731 -10.039446 -10.039446 58.397337 30.951609 42.962145 101.27826 -10.039446 0 Loop time of 1.52988 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 = -10.0394457428 -10.0394457428 -10.0394457428 Force two-norm initial, final = 0.351001 0.351001 Force max component initial, final = 0.265873 0.265873 Final line search alpha, max atom move = 7.1739e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 94.45 Neigh | 0.044383 | 0.044383 | 0.044383 | 0.0 | 2.90 Comm | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.03811 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731 -10.03607 -10.03607 65.173871 29.430736 44.150017 121.94086 -10.03607 0 732 -10.03607 -10.03607 65.173871 29.430736 44.150017 121.94086 -10.03607 0 Loop time of 1.53443 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 = -10.0360696011 -10.0360696011 -10.0360696011 Force two-norm initial, final = 0.389891 0.389891 Force max component initial, final = 0.320116 0.320116 Final line search alpha, max atom move = 5.9583e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 94.18 Neigh | 0.040478 | 0.040478 | 0.040478 | 0.0 | 2.64 Comm | 0.022886 | 0.022886 | 0.022886 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732 -10.033011 -10.033011 71.492648 27.664573 45.20785 141.60552 -10.033011 0 733 -10.033011 -10.033011 71.492648 27.664573 45.20785 141.60552 -10.033011 0 Loop time of 1.50774 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 = -10.0330113641 -10.0330113641 -10.0330113641 Force two-norm initial, final = 0.430099 0.430099 Force max component initial, final = 0.371739 0.371739 Final line search alpha, max atom move = 5.13088e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4067 | 1.4067 | 1.4067 | 0.0 | 93.30 Neigh | 0.040367 | 0.040367 | 0.040367 | 0.0 | 2.68 Comm | 0.022674 | 0.022674 | 0.022674 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.03794 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733 -10.030308 -10.030308 77.070028 25.929917 46.141406 159.13876 -10.030308 0 734 -10.030308 -10.030308 77.070028 25.929917 46.141406 159.13876 -10.030308 0 Loop time of 1.50903 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 = -10.0303075557 -10.0303075557 -10.0303075557 Force two-norm initial, final = 0.468029 0.468029 Force max component initial, final = 0.417767 0.417767 Final line search alpha, max atom move = 4.56558e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 95.17 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 0.25 Comm | 0.043262 | 0.043262 | 0.043262 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68438 ave 68438 max 68438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68438 Ave neighs/atom = 589.983 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 : 734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734 -10.028101 -10.028101 81.562345 24.466552 46.938052 173.28243 -10.028101 0 735 -10.028101 -10.028101 81.562345 24.466552 46.938052 173.28243 -10.028101 0 Loop time of 1.5102 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 = -10.0281009513 -10.0281009513 -10.0281009513 Force two-norm initial, final = 0.499794 0.499794 Force max component initial, final = 0.454897 0.454897 Final line search alpha, max atom move = 4.19292e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 97.10 Neigh | 0.003592 | 0.003592 | 0.003592 | 0.0 | 0.24 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02157 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735 -10.026629 -10.026629 84.594944 23.36809 47.501627 182.91511 -10.026629 0 736 -10.026629 -10.026629 84.594944 23.36809 47.501627 182.91511 -10.026629 0 Loop time of 1.65133 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 = -10.0266290198 -10.0266290198 -10.0266290198 Force two-norm initial, final = 0.521896 0.521896 Force max component initial, final = 0.480184 0.480184 Final line search alpha, max atom move = 3.97212e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.538 | 1.538 | 1.538 | 0.0 | 93.14 Neigh | 0.0036342 | 0.0036342 | 0.0036342 | 0.0 | 0.22 Comm | 0.083812 | 0.083812 | 0.083812 | 0.0 | 5.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020394 | 0.020394 | 0.020394 | 0.0 | 1.23 Other | | 0.005456 | | | 0.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736 -10.026042 -10.026042 85.918645 22.798484 47.688292 187.26916 -10.026042 0 737 -10.026042 -10.026042 85.918645 22.798484 47.688292 187.26916 -10.026042 0 Loop time of 1.57835 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 = -10.0260420522 -10.0260420522 -10.0260420522 Force two-norm initial, final = 0.531931 0.531931 Force max component initial, final = 0.491615 0.491615 Final line search alpha, max atom move = 3.87976e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4646 | 1.4646 | 1.4646 | 0.0 | 92.79 Neigh | 0.024105 | 0.024105 | 0.024105 | 0.0 | 1.53 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.06672 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737 -10.026237 -10.026237 85.5494 22.860308 47.649964 186.13793 -10.026237 0 738 -10.026237 -10.026237 85.5494 22.860308 47.649964 186.13793 -10.026237 0 Loop time of 1.53531 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 = -10.0262369773 -10.0262369773 -10.0262369773 Force two-norm initial, final = 0.529295 0.529295 Force max component initial, final = 0.488645 0.488645 Final line search alpha, max atom move = 3.90334e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4215 | 1.4215 | 1.4215 | 0.0 | 92.59 Neigh | 0.044638 | 0.044638 | 0.044638 | 0.0 | 2.91 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738 -10.027297 -10.027297 83.439533 23.598739 47.249689 179.47017 -10.027297 0 739 -10.027297 -10.027297 83.439533 23.598739 47.249689 179.47017 -10.027297 0 Loop time of 1.52732 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 = -10.0272971233 -10.0272971233 -10.0272971233 Force two-norm initial, final = 0.513849 0.513849 Force max component initial, final = 0.471141 0.471141 Final line search alpha, max atom move = 4.04836e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 95.52 Neigh | 0.0036631 | 0.0036631 | 0.0036631 | 0.0 | 0.24 Comm | 0.0023448 | 0.0023448 | 0.0023448 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.06231 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739 -10.029204 -10.029204 79.695621 24.762878 46.581305 167.74268 -10.029204 0 740 -10.029204 -10.029204 79.695621 24.762878 46.581305 167.74268 -10.029204 0 Loop time of 1.52329 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 = -10.0292041116 -10.0292041116 -10.0292041116 Force two-norm initial, final = 0.487075 0.487075 Force max component initial, final = 0.440354 0.440354 Final line search alpha, max atom move = 4.3314e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 95.24 Neigh | 0.044499 | 0.044499 | 0.044499 | 0.0 | 2.92 Comm | 0.022701 | 0.022701 | 0.022701 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.00526 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740 -10.031646 -10.031646 74.715275 26.310026 45.722925 152.11287 -10.031646 0 741 -10.031646 -10.031646 74.715275 26.310026 45.722925 152.11287 -10.031646 0 Loop time of 1.53562 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 = -10.0316462934 -10.0316462934 -10.0316462934 Force two-norm initial, final = 0.452415 0.452415 Force max component initial, final = 0.399323 0.399323 Final line search alpha, max atom move = 4.77645e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 96.58 Neigh | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 0.24 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741 -10.034471 -10.034471 68.827534 28.165594 44.712983 133.60403 -10.034471 0 742 -10.034471 -10.034471 68.827534 28.165594 44.712983 133.60403 -10.034471 0 Loop time of 1.53519 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 = -10.0344707456 -10.0344707456 -10.0344707456 Force two-norm initial, final = 0.41319 0.41319 Force max component initial, final = 0.350734 0.350734 Final line search alpha, max atom move = 5.43816e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 96.84 Neigh | 0.040515 | 0.040515 | 0.040515 | 0.0 | 2.64 Comm | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.005491 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742 -10.037697 -10.037697 62.26329 29.864981 43.548811 113.37608 -10.037697 0 743 -10.037697 -10.037697 62.26329 29.864981 43.548811 113.37608 -10.037697 0 Loop time of 1.52991 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 = -10.0376969519 -10.0376969519 -10.0376969519 Force two-norm initial, final = 0.373005 0.373005 Force max component initial, final = 0.297632 0.297632 Final line search alpha, max atom move = 6.40841e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 95.51 Neigh | 0.044632 | 0.044632 | 0.044632 | 0.0 | 2.92 Comm | 0.0023272 | 0.0023272 | 0.0023272 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.0217 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743 -10.040943 -10.040943 55.571953 31.361925 42.467643 92.886292 -10.040943 0 744 -10.040943 -10.040943 55.571953 31.361925 42.467643 92.886292 -10.040943 0 Loop time of 1.53393 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 = -10.0409429923 -10.0409429923 -10.0409429923 Force two-norm initial, final = 0.336362 0.336362 Force max component initial, final = 0.243843 0.243843 Final line search alpha, max atom move = 7.82204e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4289 | 1.4289 | 1.4289 | 0.0 | 93.15 Neigh | 0.040399 | 0.040399 | 0.040399 | 0.0 | 2.63 Comm | 0.022646 | 0.022646 | 0.022646 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04191 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744 -10.044013 -10.044013 49.154353 32.629517 41.434385 73.399156 -10.044013 0 745 -10.044013 -10.044013 49.154353 32.629517 41.434385 73.399156 -10.044013 0 Loop time of 1.53443 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 = -10.0440133976 -10.0440133976 -10.0440133976 Force two-norm initial, final = 0.306581 0.306581 Force max component initial, final = 0.192686 0.192686 Final line search alpha, max atom move = 9.89875e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 92.60 Neigh | 0.044489 | 0.044489 | 0.044489 | 0.0 | 2.90 Comm | 0.043246 | 0.043246 | 0.043246 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745 -10.046798 -10.046798 43.323261 33.56033 40.519159 55.890295 -10.046798 0 746 -10.046798 -10.046798 43.323261 33.56033 40.519159 55.890295 -10.046798 0 Loop time of 1.53412 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 = -10.0467982069 -10.0467982069 -10.0467982069 Force two-norm initial, final = 0.285269 0.285269 Force max component initial, final = 0.146722 0.146722 Final line search alpha, max atom move = 1.29998e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4 | 1.4 | 1.4 | 0.0 | 91.26 Neigh | 0.024105 | 0.024105 | 0.024105 | 0.0 | 1.57 Comm | 0.063611 | 0.063611 | 0.063611 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.04631 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746 -10.049082 -10.049082 38.43675 34.137498 39.864346 41.308406 -10.049082 0 747 -10.049082 -10.049082 38.43675 34.137498 39.864346 41.308406 -10.049082 0 Loop time of 1.60248 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 = -10.0490815656 -10.0490815656 -10.0490815656 Force two-norm initial, final = 0.272451 0.272451 Force max component initial, final = 0.108442 0.108442 Final line search alpha, max atom move = 8.79434e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5703 | 1.5703 | 1.5703 | 0.0 | 97.99 Neigh | 0.0036831 | 0.0036831 | 0.0036831 | 0.0 | 0.23 Comm | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747 -10.050743 -10.050743 34.73635 34.504965 39.460198 30.243886 -10.050743 0 748 -10.050743 -10.050743 34.73635 34.504965 39.460198 30.243886 -10.050743 0 Loop time of 1.59885 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 = -10.050743201 -10.050743201 -10.050743201 Force two-norm initial, final = 0.266228 0.266228 Force max component initial, final = 0.10359 0.10359 Final line search alpha, max atom move = 9.20624e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.526 | 1.526 | 1.526 | 0.0 | 95.44 Neigh | 0.0036221 | 0.0036221 | 0.0036221 | 0.0 | 0.23 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748 -10.051979 -10.051979 32.174342 34.377941 39.258676 22.886409 -10.051979 0 749 -10.051979 -10.051979 32.174342 34.377941 39.258676 22.886409 -10.051979 0 Loop time of 1.60203 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 = -10.0519789561 -10.0519789561 -10.0519789561 Force two-norm initial, final = 0.263571 0.263571 Force max component initial, final = 0.103061 0.103061 Final line search alpha, max atom move = 9.2535e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 96.71 Neigh | 0.024026 | 0.024026 | 0.024026 | 0.0 | 1.50 Comm | 0.0024607 | 0.0024607 | 0.0024607 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.0261 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749 -10.052478 -10.052478 31.03869 34.099509 39.402947 19.613614 -10.052478 0 750 -10.052478 -10.052478 31.03869 34.099509 39.402947 19.613614 -10.052478 0 Loop time of 1.56216 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 = -10.0524779969 -10.0524779969 -10.0524779969 Force two-norm initial, final = 0.262927 0.262927 Force max component initial, final = 0.10344 0.10344 Final line search alpha, max atom move = 9.21962e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5339 | 1.5339 | 1.5339 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.00562 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750 -10.052402 -10.052402 31.207502 33.602676 39.834114 20.185714 -10.052402 0 751 -10.052402 -10.052402 31.207502 33.602676 39.834114 20.185714 -10.052402 0 Loop time of 1.58371 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 = -10.0524018173 -10.0524018173 -10.0524018173 Force two-norm initial, final = 0.262991 0.262991 Force max component initial, final = 0.104572 0.104572 Final line search alpha, max atom move = 9.11982e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5553 | 1.5553 | 1.5553 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Other | | 0.00565 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751 -10.051629 -10.051629 32.725891 32.965371 40.565818 24.646485 -10.051629 0 752 -10.051629 -10.051629 32.725891 32.965371 40.565818 24.646485 -10.051629 0 Loop time of 1.55683 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 = -10.0516292104 -10.0516292104 -10.0516292104 Force two-norm initial, final = 0.264167 0.264167 Force max component initial, final = 0.106492 0.106492 Final line search alpha, max atom move = 1.79107e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4881 | 1.4881 | 1.4881 | 0.0 | 95.58 Neigh | 0.02416 | 0.02416 | 0.02416 | 0.0 | 1.55 Comm | 0.022822 | 0.022822 | 0.022822 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.0217 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752 -10.050465 -10.050465 35.268983 32.03624 41.522935 32.247773 -10.050465 0 753 -10.050465 -10.050465 35.268983 32.03624 41.522935 32.247773 -10.050465 0 Loop time of 1.50637 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 = -10.050465082 -10.050465082 -10.050465082 Force two-norm initial, final = 0.267169 0.267169 Force max component initial, final = 0.109005 0.109005 Final line search alpha, max atom move = 1.74978e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 95.46 Neigh | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 0.24 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.04199 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753 -10.04871 -10.04871 38.855274 31.040506 42.753823 42.771493 -10.04871 0 754 -10.04871 -10.04871 38.855274 31.040506 42.753823 42.771493 -10.04871 0 Loop time of 1.59733 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 = -10.0487096331 -10.0487096331 -10.0487096331 Force two-norm initial, final = 0.274046 0.274046 Force max component initial, final = 0.112283 0.112283 Final line search alpha, max atom move = 8.49351e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 95.68 Neigh | 0.040409 | 0.040409 | 0.040409 | 0.0 | 2.53 Comm | 0.0024564 | 0.0024564 | 0.0024564 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02603 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754 -10.046796 -10.046796 42.98604 29.765109 44.068993 55.124017 -10.046796 0 755 -10.046796 -10.046796 42.98604 29.765109 44.068993 55.124017 -10.046796 0 Loop time of 1.60581 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 = -10.0467960466 -10.0467960466 -10.0467960466 Force two-norm initial, final = 0.285282 0.285282 Force max component initial, final = 0.14471 0.14471 Final line search alpha, max atom move = 1.31805e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5779 | 1.5779 | 1.5779 | 0.0 | 98.26 Neigh | 0.0036709 | 0.0036709 | 0.0036709 | 0.0 | 0.23 Comm | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.02172 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755 -10.044587 -10.044587 47.570137 28.404834 45.514157 68.791419 -10.044587 0 756 -10.044587 -10.044587 47.570137 28.404834 45.514157 68.791419 -10.044587 0 Loop time of 1.52215 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 = -10.0445872721 -10.0445872721 -10.0445872721 Force two-norm initial, final = 0.301653 0.301653 Force max component initial, final = 0.18059 0.18059 Final line search alpha, max atom move = 1.05618e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4331 | 1.4331 | 1.4331 | 0.0 | 94.15 Neigh | 0.0037851 | 0.0037851 | 0.0037851 | 0.0 | 0.25 Comm | 0.0023694 | 0.0023694 | 0.0023694 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Other | | 0.08283 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756 -10.042336 -10.042336 52.203278 27.008832 47.011405 82.589597 -10.042336 0 757 -10.042336 -10.042336 52.203278 27.008832 47.011405 82.589597 -10.042336 0 Loop time of 1.52959 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 = -10.0423362485 -10.0423362485 -10.0423362485 Force two-norm initial, final = 0.321676 0.321676 Force max component initial, final = 0.216812 0.216812 Final line search alpha, max atom move = 8.79724e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.465 | 1.465 | 1.465 | 0.0 | 95.78 Neigh | 0.04049 | 0.04049 | 0.04049 | 0.0 | 2.65 Comm | 0.018699 | 0.018699 | 0.018699 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.005321 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757 -10.040264 -10.040264 56.502651 25.641919 48.372611 95.493422 -10.040264 0 758 -10.040264 -10.040264 56.502651 25.641919 48.372611 95.493422 -10.040264 0 Loop time of 1.61372 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 = -10.0402638716 -10.0402638716 -10.0402638716 Force two-norm initial, final = 0.342959 0.342959 Force max component initial, final = 0.250687 0.250687 Final line search alpha, max atom move = 7.60848e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5656 | 1.5656 | 1.5656 | 0.0 | 97.02 Neigh | 0.040459 | 0.040459 | 0.040459 | 0.0 | 2.51 Comm | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.005271 | | | 0.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758 -10.038514 -10.038514 60.156239 24.431196 49.494707 106.54282 -10.038514 0 759 -10.038514 -10.038514 60.156239 24.431196 49.494707 106.54282 -10.038514 0 Loop time of 1.52921 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 = -10.0385137982 -10.0385137982 -10.0385137982 Force two-norm initial, final = 0.362806 0.362806 Force max component initial, final = 0.279694 0.279694 Final line search alpha, max atom move = 6.81942e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 96.85 Neigh | 0.0036359 | 0.0036359 | 0.0036359 | 0.0 | 0.24 Comm | 0.0023565 | 0.0023565 | 0.0023565 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.04206 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759 -10.037331 -10.037331 62.801974 23.345738 50.296947 114.76324 -10.037331 0 760 -10.037331 -10.037331 62.801974 23.345738 50.296947 114.76324 -10.037331 0 Loop time of 1.60939 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 = -10.0373314096 -10.0373314096 -10.0373314096 Force two-norm initial, final = 0.378298 0.378298 Force max component initial, final = 0.301274 0.301274 Final line search alpha, max atom move = 6.33095e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5571 | 1.5571 | 1.5571 | 0.0 | 96.75 Neigh | 0.0036128 | 0.0036128 | 0.0036128 | 0.0 | 0.22 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760 -10.036552 -10.036552 64.432366 22.761255 50.803835 119.73201 -10.036552 0 761 -10.036552 -10.036552 64.432366 22.761255 50.803835 119.73201 -10.036552 0 Loop time of 1.53439 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 = -10.0365515653 -10.0365515653 -10.0365515653 Force two-norm initial, final = 0.388047 0.388047 Force max component initial, final = 0.314318 0.314318 Final line search alpha, max atom move = 6.06822e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 96.58 Neigh | 0.044551 | 0.044551 | 0.044551 | 0.0 | 2.90 Comm | 0.0024486 | 0.0024486 | 0.0024486 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.005468 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761 -10.036464 -10.036464 64.746875 22.461956 50.981391 120.79728 -10.036464 0 762 -10.036464 -10.036464 64.746875 22.461956 50.981391 120.79728 -10.036464 0 Loop time of 1.50672 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 = -10.0364640154 -10.0364640154 -10.0364640154 Force two-norm initial, final = 0.390135 0.390135 Force max component initial, final = 0.317114 0.317114 Final line search alpha, max atom move = 6.01471e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3973 | 1.3973 | 1.3973 | 0.0 | 92.74 Neigh | 0.044543 | 0.044543 | 0.044543 | 0.0 | 2.96 Comm | 0.0023015 | 0.0023015 | 0.0023015 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.06256 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762 -10.036928 -10.036928 63.833927 22.7798 50.693716 118.02826 -10.036928 0 763 -10.036928 -10.036928 63.833927 22.7798 50.693716 118.02826 -10.036928 0 Loop time of 1.58601 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 = -10.0369275313 -10.0369275313 -10.0369275313 Force two-norm initial, final = 0.384624 0.384624 Force max component initial, final = 0.309845 0.309845 Final line search alpha, max atom move = 6.15582e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5175 | 1.5175 | 1.5175 | 0.0 | 95.68 Neigh | 0.003634 | 0.003634 | 0.003634 | 0.0 | 0.23 Comm | 0.02277 | 0.02277 | 0.02277 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.04208 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763 -10.037924 -10.037924 61.750918 23.54245 50.010959 111.69934 -10.037924 0 764 -10.037924 -10.037924 61.750918 23.54245 50.010959 111.69934 -10.037924 0 Loop time of 1.74595 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 = -10.0379235661 -10.0379235661 -10.0379235661 Force two-norm initial, final = 0.37232 0.37232 Force max component initial, final = 0.29323 0.29323 Final line search alpha, max atom move = 6.50461e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6527 | 1.6527 | 1.6527 | 0.0 | 94.66 Neigh | 0.044439 | 0.044439 | 0.044439 | 0.0 | 2.55 Comm | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.0463 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764 -10.039474 -10.039474 58.582799 24.556624 49.036985 102.15479 -10.039474 0 765 -10.039474 -10.039474 58.582799 24.556624 49.036985 102.15479 -10.039474 0 Loop time of 1.69913 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 = -10.0394741513 -10.0394741513 -10.0394741513 Force two-norm initial, final = 0.354497 0.354497 Force max component initial, final = 0.268174 0.268174 Final line search alpha, max atom move = 7.11235e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6468 | 1.6468 | 1.6468 | 0.0 | 96.92 Neigh | 0.0037251 | 0.0037251 | 0.0037251 | 0.0 | 0.22 Comm | 0.0023723 | 0.0023723 | 0.0023723 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765 -10.041305 -10.041305 54.689577 25.926912 47.864762 90.277058 -10.041305 0 766 -10.041305 -10.041305 54.689577 25.926912 47.864762 90.277058 -10.041305 0 Loop time of 1.64889 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.041305088 -10.041305088 -10.041305088 Force two-norm initial, final = 0.333891 0.333891 Force max component initial, final = 0.236993 0.236993 Final line search alpha, max atom move = 8.04812e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5644 | 1.5644 | 1.5644 | 0.0 | 94.87 Neigh | 0.003617 | 0.003617 | 0.003617 | 0.0 | 0.22 Comm | 0.0023167 | 0.0023167 | 0.0023167 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.07855 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766 -10.043411 -10.043411 50.263323 27.387998 46.485956 76.916014 -10.043411 0 767 -10.043411 -10.043411 50.263323 27.387998 46.485956 76.916014 -10.043411 0 Loop time of 1.58333 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 = -10.0434105328 -10.0434105328 -10.0434105328 Force two-norm initial, final = 0.312942 0.312942 Force max component initial, final = 0.201918 0.201918 Final line search alpha, max atom move = 9.44615e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5719 | 1.5719 | 1.5719 | 0.0 | 99.28 Neigh | 0.0037322 | 0.0037322 | 0.0037322 | 0.0 | 0.24 Comm | 0.0023513 | 0.0023513 | 0.0023513 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005328 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767 -10.045692 -10.045692 45.58837 28.721967 44.970025 63.073118 -10.045692 0 768 -10.045692 -10.045692 45.58837 28.721967 44.970025 63.073118 -10.045692 0 Loop time of 1.51184 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 = -10.0456916722 -10.0456916722 -10.0456916722 Force two-norm initial, final = 0.294152 0.294152 Force max component initial, final = 0.165578 0.165578 Final line search alpha, max atom move = 1.15193e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 96.55 Neigh | 0.0037 | 0.0037 | 0.0037 | 0.0 | 0.24 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.0257 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768 -10.047829 -10.047829 41.122985 30.035109 43.550165 49.783681 -10.047829 0 769 -10.047829 -10.047829 41.122985 30.035109 43.550165 49.783681 -10.047829 0 Loop time of 1.53951 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 = -10.0478292736 -10.0478292736 -10.0478292736 Force two-norm initial, final = 0.279725 0.279725 Force max component initial, final = 0.130691 0.130691 Final line search alpha, max atom move = 1.45943e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4504 | 1.4504 | 1.4504 | 0.0 | 94.21 Neigh | 0.040314 | 0.040314 | 0.040314 | 0.0 | 2.62 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Other | | 0.02591 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769 -10.049633 -10.049633 37.218793 31.268025 42.281813 38.106542 -10.049633 0 770 -10.049633 -10.049633 37.218793 31.268025 42.281813 38.106542 -10.049633 0 Loop time of 1.58274 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 = -10.0496332031 -10.0496332031 -10.0496332031 Force two-norm initial, final = 0.270463 0.270463 Force max component initial, final = 0.110997 0.110997 Final line search alpha, max atom move = 8.59188e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5341 | 1.5341 | 1.5341 | 0.0 | 96.93 Neigh | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 0.23 Comm | 0.022845 | 0.022845 | 0.022845 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.02204 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770 -10.051113 -10.051113 34.054657 32.257439 41.195152 28.71138 -10.051113 0 771 -10.051113 -10.051113 34.054657 32.257439 41.195152 28.71138 -10.051113 0 Loop time of 1.52766 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 = -10.0511131653 -10.0511131653 -10.0511131653 Force two-norm initial, final = 0.265443 0.265443 Force max component initial, final = 0.108145 0.108145 Final line search alpha, max atom move = 1.7637e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 95.51 Neigh | 0.0036111 | 0.0036111 | 0.0036111 | 0.0 | 0.24 Comm | 0.03905 | 0.03905 | 0.03905 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771 -10.052079 -10.052079 31.931389 33.146941 40.315018 22.332207 -10.052079 0 772 -10.052079 -10.052079 31.931389 33.146941 40.315018 22.332207 -10.052079 0 Loop time of 1.40557 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 = -10.052079015 -10.052079015 -10.052079015 Force two-norm initial, final = 0.263439 0.263439 Force max component initial, final = 0.105834 0.105834 Final line search alpha, max atom move = 9.01104e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021853 | 0.0021853 | 0.0021853 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.0383 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772 -10.052446 -10.052446 31.031982 33.875967 39.732033 19.487945 -10.052446 0 773 -10.052446 -10.052446 31.031982 33.875967 39.732033 19.487945 -10.052446 0 Loop time of 1.48453 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 = -10.0524458805 -10.0524458805 -10.0524458805 Force two-norm initial, final = 0.263029 0.263029 Force max component initial, final = 0.104304 0.104304 Final line search alpha, max atom move = 9.14326e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.005618 | | | 0.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773 -10.052279 -10.052279 31.381868 34.310999 39.417089 20.417515 -10.052279 0 774 -10.052279 -10.052279 31.381868 34.310999 39.417089 20.417515 -10.052279 0 Loop time of 1.56108 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 = -10.0522793567 -10.0522793567 -10.0522793567 Force two-norm initial, final = 0.26323 0.26323 Force max component initial, final = 0.103477 0.103477 Final line search alpha, max atom move = 9.21631e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774 -10.051574 -10.051574 33.014204 34.395116 39.370287 25.27721 -10.051574 0 775 -10.051574 -10.051574 33.014204 34.395116 39.370287 25.27721 -10.051574 0 Loop time of 1.59001 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 = -10.0515736061 -10.0515736061 -10.0515736061 Force two-norm initial, final = 0.264299 0.264299 Force max component initial, final = 0.103354 0.103354 Final line search alpha, max atom move = 9.22727e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5578 | 1.5578 | 1.5578 | 0.0 | 97.97 Neigh | 0.003686 | 0.003686 | 0.003686 | 0.0 | 0.23 Comm | 0.022865 | 0.022865 | 0.022865 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005601 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775 -10.050168 -10.050168 36.031162 34.363016 39.650013 34.080457 -10.050168 0 776 -10.050168 -10.050168 36.031162 34.363016 39.650013 34.080457 -10.050168 0 Loop time of 1.60598 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 = -10.0501676584 -10.0501676584 -10.0501676584 Force two-norm initial, final = 0.268056 0.268056 Force max component initial, final = 0.104088 0.104088 Final line search alpha, max atom move = 9.16217e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 95.46 Neigh | 0.0035899 | 0.0035899 | 0.0035899 | 0.0 | 0.22 Comm | 0.022951 | 0.022951 | 0.022951 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Other | | 0.04635 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776 -10.048158 -10.048158 40.288634 33.987364 40.203139 46.675399 -10.048158 0 777 -10.048158 -10.048158 40.288634 33.987364 40.203139 46.675399 -10.048158 0 Loop time of 1.52858 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 = -10.048157747 -10.048157747 -10.048157747 Force two-norm initial, final = 0.276765 0.276765 Force max component initial, final = 0.122531 0.122531 Final line search alpha, max atom move = 1.55662e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 92.05 Neigh | 0.040457 | 0.040457 | 0.040457 | 0.0 | 2.65 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.05831 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777 -10.045628 -10.045628 45.602232 33.3166 40.971684 62.518412 -10.045628 0 778 -10.045628 -10.045628 45.602232 33.3166 40.971684 62.518412 -10.045628 0 Loop time of 1.5265 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 = -10.045627529 -10.045627529 -10.045627529 Force two-norm initial, final = 0.292847 0.292847 Force max component initial, final = 0.164122 0.164122 Final line search alpha, max atom move = 1.16215e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 95.77 Neigh | 0.0403 | 0.0403 | 0.0403 | 0.0 | 2.64 Comm | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Other | | 0.02176 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778 -10.044442 -10.044442 48.108219 33.8892 40.43105 70.004407 -10.044442 0 779 -10.044442 -10.044442 48.108219 33.8892 40.43105 70.004407 -10.044442 0 Loop time of 1.52909 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 = -10.0444416569 -10.0444416569 -10.0444416569 Force two-norm initial, final = 0.302071 0.302071 Force max component initial, final = 0.183774 0.183774 Final line search alpha, max atom move = 1.03788e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 91.76 Neigh | 0.044591 | 0.044591 | 0.044591 | 0.0 | 2.92 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.05862 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779 -10.041113 -10.041113 54.917271 32.949934 41.259483 90.542397 -10.041113 0 780 -10.041113 -10.041113 54.917271 32.949934 41.259483 90.542397 -10.041113 0 Loop time of 1.61884 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 = -10.041112822 -10.041112822 -10.041112822 Force two-norm initial, final = 0.332566 0.332566 Force max component initial, final = 0.23769 0.23769 Final line search alpha, max atom move = 8.02453e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5173 | 1.5173 | 1.5173 | 0.0 | 93.73 Neigh | 0.040534 | 0.040534 | 0.040534 | 0.0 | 2.50 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.04216 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780 -10.037679 -10.037679 62.077957 31.52886 42.17464 112.53037 -10.037679 0 781 -10.037679 -10.037679 62.077957 31.52886 42.17464 112.53037 -10.037679 0 Loop time of 1.51181 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 = -10.037679448 -10.037679448 -10.037679448 Force two-norm initial, final = 0.371295 0.371295 Force max component initial, final = 0.295412 0.295412 Final line search alpha, max atom move = 6.45657e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 96.54 Neigh | 0.044485 | 0.044485 | 0.044485 | 0.0 | 2.94 Comm | 0.0023358 | 0.0023358 | 0.0023358 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.005377 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781 -10.034055 -10.034055 69.406221 29.924359 43.19699 135.09731 -10.034055 0 782 -10.034055 -10.034055 69.406221 29.924359 43.19699 135.09731 -10.034055 0 Loop time of 1.53204 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 = -10.0340551161 -10.0340551161 -10.0340551161 Force two-norm initial, final = 0.416062 0.416062 Force max component initial, final = 0.354654 0.354654 Final line search alpha, max atom move = 5.37805e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4024 | 1.4024 | 1.4024 | 0.0 | 91.54 Neigh | 0.0036268 | 0.0036268 | 0.0036268 | 0.0 | 0.24 Comm | 0.0023663 | 0.0023663 | 0.0023663 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.1236 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782 -10.03066 -10.03066 76.313165 28.062542 44.188074 156.68888 -10.03066 0 783 -10.03066 -10.03066 76.313165 28.062542 44.188074 156.68888 -10.03066 0 Loop time of 1.51077 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 = -10.0306598207 -10.0306598207 -10.0306598207 Force two-norm initial, final = 0.462165 0.462165 Force max component initial, final = 0.411336 0.411336 Final line search alpha, max atom move = 4.63696e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 94.12 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.24 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.06241 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783 -10.027692 -10.027692 82.37844 26.251366 45.006534 175.87742 -10.027692 0 784 -10.027692 -10.027692 82.37844 26.251366 45.006534 175.87742 -10.027692 0 Loop time of 1.50504 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 = -10.0276918141 -10.0276918141 -10.0276918141 Force two-norm initial, final = 0.505126 0.505126 Force max component initial, final = 0.461709 0.461709 Final line search alpha, max atom move = 4.13106e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 95.45 Neigh | 0.04043 | 0.04043 | 0.04043 | 0.0 | 2.69 Comm | 0.022682 | 0.022682 | 0.022682 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.00533 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784 -10.025259 -10.025259 87.271409 24.668663 45.750543 191.39502 -10.025259 0 785 -10.025259 -10.025259 87.271409 24.668663 45.750543 191.39502 -10.025259 0 Loop time of 1.50671 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 = -10.0252591348 -10.0252591348 -10.0252591348 Force two-norm initial, final = 0.540995 0.540995 Force max component initial, final = 0.502446 0.502446 Final line search alpha, max atom move = 3.79613e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.479 | 1.479 | 1.479 | 0.0 | 98.16 Neigh | 0.0036001 | 0.0036001 | 0.0036001 | 0.0 | 0.24 Comm | 0.0023603 | 0.0023603 | 0.0023603 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02164 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785 -10.023719 -10.023719 90.514366 23.46616 46.202259 201.87468 -10.023719 0 786 -10.023719 -10.023719 90.514366 23.46616 46.202259 201.87468 -10.023719 0 Loop time of 1.50632 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 = -10.0237189893 -10.0237189893 -10.0237189893 Force two-norm initial, final = 0.565602 0.565602 Force max component initial, final = 0.529957 0.529957 Final line search alpha, max atom move = 3.59907e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4133 | 1.4133 | 1.4133 | 0.0 | 93.83 Neigh | 0.044479 | 0.044479 | 0.044479 | 0.0 | 2.95 Comm | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786 -10.022995 -10.022995 92.022354 22.88293 46.43725 206.74688 -10.022995 0 787 -10.022995 -10.022995 92.022354 22.88293 46.43725 206.74688 -10.022995 0 Loop time of 1.52603 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 = -10.0229945113 -10.0229945113 -10.0229945113 Force two-norm initial, final = 0.577167 0.577167 Force max component initial, final = 0.542747 0.542747 Final line search alpha, max atom move = 3.51425e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 94.16 Neigh | 0.003633 | 0.003633 | 0.003633 | 0.0 | 0.24 Comm | 0.043288 | 0.043288 | 0.043288 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.04212 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787 -10.023253 -10.023253 91.600701 22.931103 46.361683 205.50932 -10.023253 0 788 -10.023253 -10.023253 91.600701 22.931103 46.361683 205.50932 -10.023253 0 Loop time of 1.5104 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 = -10.0232529846 -10.0232529846 -10.0232529846 Force two-norm initial, final = 0.574178 0.574178 Force max component initial, final = 0.539498 0.539498 Final line search alpha, max atom move = 3.53541e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 95.19 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.25 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788 -10.024351 -10.024351 89.374182 23.72051 46.029679 198.37236 -10.024351 0 789 -10.024351 -10.024351 89.374182 23.72051 46.029679 198.37236 -10.024351 0 Loop time of 1.53249 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 = -10.02435142 -10.02435142 -10.02435142 Force two-norm initial, final = 0.557269 0.557269 Force max component initial, final = 0.520762 0.520762 Final line search alpha, max atom move = 3.66261e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4841 | 1.4841 | 1.4841 | 0.0 | 96.85 Neigh | 0.020064 | 0.020064 | 0.020064 | 0.0 | 1.31 Comm | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789 -10.026286 -10.026286 85.443205 24.987283 45.476351 185.86598 -10.026286 0 790 -10.026286 -10.026286 85.443205 24.987283 45.476351 185.86598 -10.026286 0 Loop time of 1.52066 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 = -10.0262857767 -10.0262857767 -10.0262857767 Force two-norm initial, final = 0.528011 0.528011 Force max component initial, final = 0.487931 0.487931 Final line search alpha, max atom move = 3.90905e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4727 | 1.4727 | 1.4727 | 0.0 | 96.85 Neigh | 0.04031 | 0.04031 | 0.04031 | 0.0 | 2.65 Comm | 0.0022898 | 0.0022898 | 0.0022898 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005273 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790 -10.029051 -10.029051 79.980423 26.666552 44.646004 168.62871 -10.029051 0 791 -10.029051 -10.029051 79.980423 26.666552 44.646004 168.62871 -10.029051 0 Loop time of 1.50057 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 = -10.0290512556 -10.0290512556 -10.0290512556 Force two-norm initial, final = 0.488523 0.488523 Force max component initial, final = 0.44268 0.44268 Final line search alpha, max atom move = 4.30864e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4486 | 1.4486 | 1.4486 | 0.0 | 96.54 Neigh | 0.0036712 | 0.0036712 | 0.0036712 | 0.0 | 0.24 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.02557 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68534 ave 68534 max 68534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68534 Ave neighs/atom = 590.81 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 : 791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791 -10.032185 -10.032185 73.562343 28.54916 43.729782 148.40809 -10.032185 0 792 -10.032185 -10.032185 73.562343 28.54916 43.729782 148.40809 -10.032185 0 Loop time of 1.55454 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 = -10.032185405 -10.032185405 -10.032185405 Force two-norm initial, final = 0.443953 0.443953 Force max component initial, final = 0.389597 0.389597 Final line search alpha, max atom move = 4.89569e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4859 | 1.4859 | 1.4859 | 0.0 | 95.58 Neigh | 0.003633 | 0.003633 | 0.003633 | 0.0 | 0.23 Comm | 0.039146 | 0.039146 | 0.039146 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Other | | 0.02581 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792 -10.035596 -10.035596 66.518317 30.419355 42.792772 126.34282 -10.035596 0 793 -10.035596 -10.035596 66.518317 30.419355 42.792772 126.34282 -10.035596 0 Loop time of 1.51239 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 = -10.035595688 -10.035595688 -10.035595688 Force two-norm initial, final = 0.398083 0.398083 Force max component initial, final = 0.331672 0.331672 Final line search alpha, max atom move = 5.7507e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 99.24 Neigh | 0.0036769 | 0.0036769 | 0.0036769 | 0.0 | 0.24 Comm | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005342 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793 -10.039183 -10.039183 59.195121 31.937262 41.797347 103.85075 -10.039183 0 794 -10.039183 -10.039183 59.195121 31.937262 41.797347 103.85075 -10.039183 0 Loop time of 1.50915 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 = -10.0391834098 -10.0391834098 -10.0391834098 Force two-norm initial, final = 0.355181 0.355181 Force max component initial, final = 0.272627 0.272627 Final line search alpha, max atom move = 6.9962e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 96.54 Neigh | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 0.24 Comm | 0.022688 | 0.022688 | 0.022688 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794 -10.042604 -10.042604 52.118818 33.196845 40.830456 82.329154 -10.042604 0 795 -10.042604 -10.042604 52.118818 33.196845 40.830456 82.329154 -10.042604 0 Loop time of 1.53445 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 = -10.0426042082 -10.0426042082 -10.0426042082 Force two-norm initial, final = 0.319355 0.319355 Force max component initial, final = 0.216129 0.216129 Final line search alpha, max atom move = 8.82507e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.38 | 1.38 | 1.38 | 0.0 | 89.93 Neigh | 0.0037649 | 0.0037649 | 0.0037649 | 0.0 | 0.25 Comm | 0.043271 | 0.043271 | 0.043271 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.1074 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795 -10.04564 -10.04564 45.69381 34.128778 40.091368 62.861283 -10.04564 0 796 -10.04564 -10.04564 45.69381 34.128778 40.091368 62.861283 -10.04564 0 Loop time of 1.51373 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 = -10.0456404376 -10.0456404376 -10.0456404376 Force two-norm initial, final = 0.293033 0.293033 Force max component initial, final = 0.165022 0.165022 Final line search alpha, max atom move = 1.15582e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 99.23 Neigh | 0.0036738 | 0.0036738 | 0.0036738 | 0.0 | 0.24 Comm | 0.002388 | 0.002388 | 0.002388 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.005478 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796 -10.048228 -10.048228 40.169133 34.606166 39.561991 46.339243 -10.048228 0 797 -10.048228 -10.048228 40.169133 34.606166 39.561991 46.339243 -10.048228 0 Loop time of 1.52902 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 = -10.0482284541 -10.0482284541 -10.0482284541 Force two-norm initial, final = 0.27638 0.27638 Force max component initial, final = 0.121649 0.121649 Final line search alpha, max atom move = 1.56792e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 95.26 Neigh | 0.0036328 | 0.0036328 | 0.0036328 | 0.0 | 0.24 Comm | 0.0023339 | 0.0023339 | 0.0023339 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.06644 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797 -10.050246 -10.050246 35.791902 34.808889 39.228922 33.337894 -10.050246 0 798 -10.050246 -10.050246 35.791902 34.808889 39.228922 33.337894 -10.050246 0 Loop time of 1.59964 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 = -10.0502462085 -10.0502462085 -10.0502462085 Force two-norm initial, final = 0.267665 0.267665 Force max component initial, final = 0.102983 0.102983 Final line search alpha, max atom move = 9.26052e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 91.60 Neigh | 0.044501 | 0.044501 | 0.044501 | 0.0 | 2.78 Comm | 0.043236 | 0.043236 | 0.043236 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.0465 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798 -10.051751 -10.051751 32.621837 34.536839 39.114555 24.214118 -10.051751 0 799 -10.051751 -10.051751 32.621837 34.536839 39.114555 24.214118 -10.051751 0 Loop time of 1.63044 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 = -10.0517510578 -10.0517510578 -10.0517510578 Force two-norm initial, final = 0.263883 0.263883 Force max component initial, final = 0.102683 0.102683 Final line search alpha, max atom move = 9.28759e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 94.50 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 1.48 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.00 Other | | 0.0425 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799 -10.052593 -10.052593 30.824951 34.06467 39.295869 19.114314 -10.052593 0 800 -10.052593 -10.052593 30.824951 34.06467 39.295869 19.114314 -10.052593 0 Loop time of 1.58465 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 = -10.0525927616 -10.0525927616 -10.0525927616 Force two-norm initial, final = 0.262703 0.262703 Force max component initial, final = 0.103159 0.103159 Final line search alpha, max atom move = 9.24474e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5196 | 1.5196 | 1.5196 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022657 | 0.022657 | 0.022657 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.04235 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800 -10.052739 -10.052739 30.426693 33.435579 39.810494 18.034007 -10.052739 0 801 -10.052739 -10.052739 30.426693 33.435579 39.810494 18.034007 -10.052739 0 Loop time of 1.57965 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 = -10.0527390234 -10.0527390234 -10.0527390234 Force two-norm initial, final = 0.262591 0.262591 Force max component initial, final = 0.10451 0.10451 Final line search alpha, max atom move = 9.12524e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5718 | 1.5718 | 1.5718 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022104 | 0.0022104 | 0.0022104 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.005609 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801 -10.052269 -10.052269 31.319429 32.663156 40.6125 20.682631 -10.052269 0 802 -10.052269 -10.052269 31.319429 32.663156 40.6125 20.682631 -10.052269 0 Loop time of 1.50484 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 = -10.0522691975 -10.0522691975 -10.0522691975 Force two-norm initial, final = 0.263118 0.263118 Force max component initial, final = 0.106615 0.106615 Final line search alpha, max atom move = 1.78901e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.06643 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802 -10.051312 -10.051312 33.313947 31.66892 41.702431 26.57049 -10.051312 0 803 -10.051312 -10.051312 33.313947 31.66892 41.702431 26.57049 -10.051312 0 Loop time of 1.5128 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 = -10.0513117174 -10.0513117174 -10.0513117174 Force two-norm initial, final = 0.26486 0.26486 Force max component initial, final = 0.109476 0.109476 Final line search alpha, max atom move = 1.74225e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 97.89 Neigh | 0.0036738 | 0.0036738 | 0.0036738 | 0.0 | 0.24 Comm | 0.022845 | 0.022845 | 0.022845 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.005322 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803 -10.049943 -10.049943 36.22186 30.582861 42.926768 35.155952 -10.049943 0 804 -10.049943 -10.049943 36.22186 30.582861 42.926768 35.155952 -10.049943 0 Loop time of 1.53449 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 = -10.0499425236 -10.0499425236 -10.0499425236 Force two-norm initial, final = 0.26901 0.26901 Force max component initial, final = 0.11269 0.11269 Final line search alpha, max atom move = 1.69256e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4822 | 1.4822 | 1.4822 | 0.0 | 96.59 Neigh | 0.0036399 | 0.0036399 | 0.0036399 | 0.0 | 0.24 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804 -10.048195 -10.048195 39.854263 29.341036 44.354875 45.866877 -10.048195 0 805 -10.048195 -10.048195 39.854263 29.341036 44.354875 45.866877 -10.048195 0 Loop time of 1.51192 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 = -10.0481953179 -10.0481953179 -10.0481953179 Force two-norm initial, final = 0.276907 0.276907 Force max component initial, final = 0.120409 0.120409 Final line search alpha, max atom move = 1.58406e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5005 | 1.5005 | 1.5005 | 0.0 | 99.24 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.24 Comm | 0.0023527 | 0.0023527 | 0.0023527 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.005366 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805 -10.046362 -10.046362 43.80143 27.968861 45.81449 57.62094 -10.046362 0 806 -10.046362 -10.046362 43.80143 27.968861 45.81449 57.62094 -10.046362 0 Loop time of 1.51313 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 = -10.0463616531 -10.0463616531 -10.0463616531 Force two-norm initial, final = 0.28855 0.28855 Force max component initial, final = 0.151265 0.151265 Final line search alpha, max atom move = 1.26093e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 97.89 Neigh | 0.0037909 | 0.0037909 | 0.0037909 | 0.0 | 0.25 Comm | 0.0023587 | 0.0023587 | 0.0023587 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806 -10.044428 -10.044428 47.871975 26.608357 47.297971 69.709597 -10.044428 0 807 -10.044428 -10.044428 47.871975 26.608357 47.297971 69.709597 -10.044428 0 Loop time of 1.50814 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 = -10.044428048 -10.044428048 -10.044428048 Force two-norm initial, final = 0.303605 0.303605 Force max component initial, final = 0.183 0.183 Final line search alpha, max atom move = 1.04227e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 97.89 Neigh | 0.0037 | 0.0037 | 0.0037 | 0.0 | 0.25 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005306 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807 -10.042605 -10.042605 51.702146 25.305083 48.727954 81.0734 -10.042605 0 808 -10.042605 -10.042605 51.702146 25.305083 48.727954 81.0734 -10.042605 0 Loop time of 1.53179 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 = -10.0426051108 -10.0426051108 -10.0426051108 Force two-norm initial, final = 0.320199 0.320199 Force max component initial, final = 0.212832 0.212832 Final line search alpha, max atom move = 8.96176e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4429 | 1.4429 | 1.4429 | 0.0 | 94.19 Neigh | 0.04449 | 0.04449 | 0.04449 | 0.0 | 2.90 Comm | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.04206 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808 -10.041014 -10.041014 55.008245 24.197325 49.928497 90.898913 -10.041014 0 809 -10.041014 -10.041014 55.008245 24.197325 49.928497 90.898913 -10.041014 0 Loop time of 1.52928 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 = -10.0410143075 -10.0410143075 -10.0410143075 Force two-norm initial, final = 0.336157 0.336157 Force max component initial, final = 0.238626 0.238626 Final line search alpha, max atom move = 7.99306e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4771 | 1.4771 | 1.4771 | 0.0 | 96.59 Neigh | 0.0036399 | 0.0036399 | 0.0036399 | 0.0 | 0.24 Comm | 0.0023654 | 0.0023654 | 0.0023654 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809 -10.03992 -10.03992 57.423936 23.222991 50.785437 98.26338 -10.03992 0 810 -10.03992 -10.03992 57.423936 23.222991 50.785437 98.26338 -10.03992 0 Loop time of 1.53487 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 = -10.0399201871 -10.0399201871 -10.0399201871 Force two-norm initial, final = 0.348847 0.348847 Force max component initial, final = 0.257959 0.257959 Final line search alpha, max atom move = 7.39401e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5234 | 1.5234 | 1.5234 | 0.0 | 99.25 Neigh | 0.003624 | 0.003624 | 0.003624 | 0.0 | 0.24 Comm | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.005383 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810 -10.039219 -10.039219 58.903177 22.690738 51.307768 102.71103 -10.039219 0 811 -10.039219 -10.039219 58.903177 22.690738 51.307768 102.71103 -10.039219 0 Loop time of 1.53936 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 = -10.0392187181 -10.0392187181 -10.0392187181 Force two-norm initial, final = 0.356876 0.356876 Force max component initial, final = 0.269635 0.269635 Final line search alpha, max atom move = 7.07383e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 93.93 Neigh | 0.044609 | 0.044609 | 0.044609 | 0.0 | 2.90 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811 -10.039204 -10.039204 59.147092 22.427899 51.402062 103.61132 -10.039204 0 812 -10.039204 -10.039204 59.147092 22.427899 51.402062 103.61132 -10.039204 0 Loop time of 1.50706 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 = -10.0392035434 -10.0392035434 -10.0392035434 Force two-norm initial, final = 0.358409 0.358409 Force max component initial, final = 0.271998 0.271998 Final line search alpha, max atom move = 7.01236e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4549 | 1.4549 | 1.4549 | 0.0 | 96.54 Neigh | 0.0036623 | 0.0036623 | 0.0036623 | 0.0 | 0.24 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812 -10.039596 -10.039596 58.349383 22.68417 51.131016 101.23296 -10.039596 0 813 -10.039596 -10.039596 58.349383 22.68417 51.131016 101.23296 -10.039596 0 Loop time of 1.52901 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 = -10.0395960642 -10.0395960642 -10.0395960642 Force two-norm initial, final = 0.354051 0.354051 Force max component initial, final = 0.265754 0.265754 Final line search alpha, max atom move = 7.17711e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 96.86 Neigh | 0.040347 | 0.040347 | 0.040347 | 0.0 | 2.64 Comm | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.005319 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813 -10.040519 -10.040519 56.45618 23.362659 50.415914 95.589966 -10.040519 0 814 -10.040519 -10.040519 56.45618 23.362659 50.415914 95.589966 -10.040519 0 Loop time of 1.52549 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 = -10.0405192215 -10.0405192215 -10.0405192215 Force two-norm initial, final = 0.343936 0.343936 Force max component initial, final = 0.250941 0.250941 Final line search alpha, max atom move = 7.6008e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 95.79 Neigh | 0.023949 | 0.023949 | 0.023949 | 0.0 | 1.57 Comm | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.03786 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68486 ave 68486 max 68486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68486 Ave neighs/atom = 590.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814 -10.041783 -10.041783 53.706664 24.356589 49.510778 87.252625 -10.041783 0 815 -10.041783 -10.041783 53.706664 24.356589 49.510778 87.252625 -10.041783 0 Loop time of 1.52618 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 = -10.0417831833 -10.0417831833 -10.0417831833 Force two-norm initial, final = 0.329907 0.329907 Force max component initial, final = 0.229054 0.229054 Final line search alpha, max atom move = 8.32709e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5147 | 1.5147 | 1.5147 | 0.0 | 99.25 Neigh | 0.0035539 | 0.0035539 | 0.0035539 | 0.0 | 0.23 Comm | 0.002413 | 0.002413 | 0.002413 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Other | | 0.005413 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815 -10.043462 -10.043462 50.185324 25.602232 48.269425 76.684315 -10.043462 0 816 -10.043462 -10.043462 50.185324 25.602232 48.269425 76.684315 -10.043462 0 Loop time of 1.50475 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 = -10.0434623802 -10.0434623802 -10.0434623802 Force two-norm initial, final = 0.313425 0.313425 Force max component initial, final = 0.20131 0.20131 Final line search alpha, max atom move = 9.47469e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 96.53 Neigh | 0.0036309 | 0.0036309 | 0.0036309 | 0.0 | 0.24 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816 -10.045362 -10.045362 46.216299 26.92548 46.798765 64.924652 -10.045362 0 817 -10.045362 -10.045362 46.216299 26.92548 46.798765 64.924652 -10.045362 0 Loop time of 1.50572 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 = -10.0453624706 -10.0453624706 -10.0453624706 Force two-norm initial, final = 0.297156 0.297156 Force max component initial, final = 0.170439 0.170439 Final line search alpha, max atom move = 1.11908e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 96.54 Neigh | 0.0036001 | 0.0036001 | 0.0036001 | 0.0 | 0.24 Comm | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817 -10.047319 -10.047319 42.122212 28.241436 45.291197 52.834003 -10.047319 0 818 -10.047319 -10.047319 42.122212 28.241436 45.291197 52.834003 -10.047319 0 Loop time of 1.50748 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 = -10.0473189035 -10.0473189035 -10.0473189035 Force two-norm initial, final = 0.283193 0.283193 Force max component initial, final = 0.138699 0.138699 Final line search alpha, max atom move = 1.37518e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 95.73 Neigh | 0.04043 | 0.04043 | 0.04043 | 0.0 | 2.68 Comm | 0.0023208 | 0.0023208 | 0.0023208 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.02161 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818 -10.049179 -10.049179 38.223305 29.539899 43.810181 41.319836 -10.049179 0 819 -10.049179 -10.049179 38.223305 29.539899 43.810181 41.319836 -10.049179 0 Loop time of 1.51243 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 = -10.0491794029 -10.0491794029 -10.0491794029 Force two-norm initial, final = 0.272886 0.272886 Force max component initial, final = 0.115009 0.115009 Final line search alpha, max atom move = 1.65843e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 97.89 Neigh | 0.0036228 | 0.0036228 | 0.0036228 | 0.0 | 0.24 Comm | 0.002418 | 0.002418 | 0.002418 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819 -10.050783 -10.050783 34.83987 30.746502 42.421468 31.35164 -10.050783 0 820 -10.050783 -10.050783 34.83987 30.746502 42.421468 31.35164 -10.050783 0 Loop time of 1.55466 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 = -10.0507832207 -10.0507832207 -10.0507832207 Force two-norm initial, final = 0.266583 0.266583 Force max component initial, final = 0.111364 0.111364 Final line search alpha, max atom move = 1.71272e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 92.96 Neigh | 0.023975 | 0.023975 | 0.023975 | 0.0 | 1.54 Comm | 0.063599 | 0.063599 | 0.063599 | 0.0 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.02181 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820 -10.051906 -10.051906 32.322943 31.880367 41.298908 23.789552 -10.051906 0 821 -10.051906 -10.051906 32.322943 31.880367 41.298908 23.789552 -10.051906 0 Loop time of 1.52415 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 = -10.0519055213 -10.0519055213 -10.0519055213 Force two-norm initial, final = 0.263722 0.263722 Force max component initial, final = 0.108417 0.108417 Final line search alpha, max atom move = 1.75927e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 95.24 Neigh | 0.024016 | 0.024016 | 0.024016 | 0.0 | 1.58 Comm | 0.0024283 | 0.0024283 | 0.0024283 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020359 | 0.020359 | 0.020359 | 0.0 | 1.34 Other | | 0.02576 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821 -10.052618 -10.052618 30.77023 32.876922 40.341768 19.092001 -10.052618 0 822 -10.052618 -10.052618 30.77023 32.876922 40.341768 19.092001 -10.052618 0 Loop time of 1.47326 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 = -10.0526177 -10.0526177 -10.0526177 Force two-norm initial, final = 0.262711 0.262711 Force max component initial, final = 0.105904 0.105904 Final line search alpha, max atom move = 1.80101e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4455 | 1.4455 | 1.4455 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.005305 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822 -10.052704 -10.052704 30.462743 33.770085 39.665267 17.952877 -10.052704 0 823 -10.052704 -10.052704 30.462743 33.770085 39.665267 17.952877 -10.052704 0 Loop time of 1.56957 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 = -10.0527042382 -10.0527042382 -10.0527042382 Force two-norm initial, final = 0.262711 0.262711 Force max component initial, final = 0.104128 0.104128 Final line search alpha, max atom move = 9.15865e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.0829 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823 -10.052259 -10.052259 31.404392 34.339627 39.342309 20.531241 -10.052259 0 824 -10.052259 -10.052259 31.404392 34.339627 39.342309 20.531241 -10.052259 0 Loop time of 1.57767 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 = -10.0522593511 -10.0522593511 -10.0522593511 Force two-norm initial, final = 0.263186 0.263186 Force max component initial, final = 0.10328 0.10328 Final line search alpha, max atom move = 9.23383e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5126 | 1.5126 | 1.5126 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022611 | 0.022611 | 0.022611 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Other | | 0.04237 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68638 ave 68638 max 68638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68638 Ave neighs/atom = 591.707 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 : 824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824 -10.051301 -10.051301 33.611288 34.598754 39.168843 27.066267 -10.051301 0 825 -10.051301 -10.051301 33.611288 34.598754 39.168843 27.066267 -10.051301 0 Loop time of 1.58551 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 = -10.0513012136 -10.0513012136 -10.0513012136 Force two-norm initial, final = 0.264812 0.264812 Force max component initial, final = 0.102825 0.102825 Final line search alpha, max atom move = 9.27472e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5737 | 1.5737 | 1.5737 | 0.0 | 99.26 Neigh | 0.0035701 | 0.0035701 | 0.0035701 | 0.0 | 0.23 Comm | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.00564 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825 -10.049668 -10.049668 37.187181 34.70589 39.23784 37.617814 -10.049668 0 826 -10.049668 -10.049668 37.187181 34.70589 39.23784 37.617814 -10.049668 0 Loop time of 1.5811 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 = -10.0496684012 -10.0496684012 -10.0496684012 Force two-norm initial, final = 0.269915 0.269915 Force max component initial, final = 0.103006 0.103006 Final line search alpha, max atom move = 9.25841e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 97.97 Neigh | 0.0036039 | 0.0036039 | 0.0036039 | 0.0 | 0.23 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.005633 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826 -10.047341 -10.047341 42.07684 34.474115 39.718509 52.037894 -10.047341 0 827 -10.047341 -10.047341 42.07684 34.474115 39.718509 52.037894 -10.047341 0 Loop time of 1.53549 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 = -10.0473407909 -10.0473407909 -10.0473407909 Force two-norm initial, final = 0.28145 0.28145 Force max component initial, final = 0.136609 0.136609 Final line search alpha, max atom move = 1.39621e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4668 | 1.4668 | 1.4668 | 0.0 | 95.52 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 2.63 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.005418 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827 -10.044475 -10.044475 48.038899 33.898309 40.422935 69.795454 -10.044475 0 828 -10.044475 -10.044475 48.038899 33.898309 40.422935 69.795454 -10.044475 0 Loop time of 1.53287 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 = -10.0444746646 -10.0444746646 -10.0444746646 Force two-norm initial, final = 0.301797 0.301797 Force max component initial, final = 0.183225 0.183225 Final line search alpha, max atom move = 1.04099e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 96.59 Neigh | 0.044434 | 0.044434 | 0.044434 | 0.0 | 2.90 Comm | 0.0023956 | 0.0023956 | 0.0023956 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.005435 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828 -10.043359 -10.043359 50.438334 34.451472 39.793432 77.070097 -10.043359 0 829 -10.043359 -10.043359 50.438334 34.451472 39.793432 77.070097 -10.043359 0 Loop time of 1.51092 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 = -10.0433586038 -10.0433586038 -10.0433586038 Force two-norm initial, final = 0.311617 0.311617 Force max component initial, final = 0.202323 0.202323 Final line search alpha, max atom move = 9.42727e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4586 | 1.4586 | 1.4586 | 0.0 | 96.54 Neigh | 0.044432 | 0.044432 | 0.044432 | 0.0 | 2.94 Comm | 0.0023968 | 0.0023968 | 0.0023968 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.005419 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829 -10.039754 -10.039754 57.834408 33.539781 40.489189 99.474253 -10.039754 0 830 -10.039754 -10.039754 57.834408 33.539781 40.489189 99.474253 -10.039754 0 Loop time of 1.51781 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 = -10.0397539737 -10.0397539737 -10.0397539737 Force two-norm initial, final = 0.347421 0.347421 Force max component initial, final = 0.261137 0.261137 Final line search alpha, max atom move = 7.304e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4898 | 1.4898 | 1.4898 | 0.0 | 98.16 Neigh | 0.0036621 | 0.0036621 | 0.0036621 | 0.0 | 0.24 Comm | 0.0024426 | 0.0024426 | 0.0024426 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.02181 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830 -10.035925 -10.035925 65.665965 32.147828 41.350044 123.50002 -10.035925 0 831 -10.035925 -10.035925 65.665965 32.147828 41.350044 123.50002 -10.035925 0 Loop time of 1.50944 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 = -10.0359245313 -10.0359245313 -10.0359245313 Force two-norm initial, final = 0.392311 0.392311 Force max component initial, final = 0.324209 0.324209 Final line search alpha, max atom move = 5.88308e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 94.11 Neigh | 0.0036178 | 0.0036178 | 0.0036178 | 0.0 | 0.24 Comm | 0.0023227 | 0.0023227 | 0.0023227 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.08291 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68494 ave 68494 max 68494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68494 Ave neighs/atom = 590.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831 -10.032089 -10.032089 73.506638 30.428886 42.154466 147.93656 -10.032089 0 832 -10.032089 -10.032089 73.506638 30.428886 42.154466 147.93656 -10.032089 0 Loop time of 1.51167 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 = -10.0320891618 -10.0320891618 -10.0320891618 Force two-norm initial, final = 0.442777 0.442777 Force max component initial, final = 0.38836 0.38836 Final line search alpha, max atom move = 4.9113e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 96.55 Neigh | 0.0036352 | 0.0036352 | 0.0036352 | 0.0 | 0.24 Comm | 0.043141 | 0.043141 | 0.043141 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.005347 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832 -10.028433 -10.028433 80.934264 28.445928 43.001869 171.355 -10.028433 0 833 -10.028433 -10.028433 80.934264 28.445928 43.001869 171.355 -10.028433 0 Loop time of 1.5527 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 = -10.0284332523 -10.0284332523 -10.0284332523 Force two-norm initial, final = 0.494413 0.494413 Force max component initial, final = 0.449837 0.449837 Final line search alpha, max atom move = 4.24009e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 94.02 Neigh | 0.040429 | 0.040429 | 0.040429 | 0.0 | 2.60 Comm | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.05008 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68398 ave 68398 max 68398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68398 Ave neighs/atom = 589.638 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 : 833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833 -10.025128 -10.025128 87.53599 26.565349 43.797904 192.24472 -10.025128 0 834 -10.025128 -10.025128 87.53599 26.565349 43.797904 192.24472 -10.025128 0 Loop time of 1.50798 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 = -10.0251278126 -10.0251278126 -10.0251278126 Force two-norm initial, final = 0.542493 0.542493 Force max component initial, final = 0.504676 0.504676 Final line search alpha, max atom move = 3.77935e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4556 | 1.4556 | 1.4556 | 0.0 | 96.52 Neigh | 0.003752 | 0.003752 | 0.003752 | 0.0 | 0.25 Comm | 0.043204 | 0.043204 | 0.043204 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.005407 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68390 ave 68390 max 68390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68390 Ave neighs/atom = 589.569 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 : 834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834 -10.02255 -10.02255 92.76315 24.863171 44.433793 208.99249 -10.02255 0 835 -10.02255 -10.02255 92.76315 24.863171 44.433793 208.99249 -10.02255 0 Loop time of 1.53125 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 = -10.0225497521 -10.0225497521 -10.0225497521 Force two-norm initial, final = 0.582027 0.582027 Force max component initial, final = 0.548642 0.548642 Final line search alpha, max atom move = 3.47649e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4586 | 1.4586 | 1.4586 | 0.0 | 95.26 Neigh | 0.0036449 | 0.0036449 | 0.0036449 | 0.0 | 0.24 Comm | 0.043204 | 0.043204 | 0.043204 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835 -10.020843 -10.020843 96.288588 23.56889 44.853433 220.44344 -10.020843 0 836 -10.020843 -10.020843 96.288588 23.56889 44.853433 220.44344 -10.020843 0 Loop time of 1.5072 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 = -10.0208432956 -10.0208432956 -10.0208432956 Force two-norm initial, final = 0.609458 0.609458 Force max component initial, final = 0.578703 0.578703 Final line search alpha, max atom move = 3.2959e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4755 | 1.4755 | 1.4755 | 0.0 | 97.90 Neigh | 0.0036402 | 0.0036402 | 0.0036402 | 0.0 | 0.24 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005277 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836 -10.02007 -10.02007 97.913449 22.949852 45.034332 225.75616 -10.02007 0 837 -10.02007 -10.02007 97.913449 22.949852 45.034332 225.75616 -10.02007 0 Loop time of 1.53713 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 = -10.0200696005 -10.0200696005 -10.0200696005 Force two-norm initial, final = 0.622282 0.622282 Force max component initial, final = 0.59265 0.59265 Final line search alpha, max atom move = 3.21834e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4846 | 1.4846 | 1.4846 | 0.0 | 96.58 Neigh | 0.044602 | 0.044602 | 0.044602 | 0.0 | 2.90 Comm | 0.0024025 | 0.0024025 | 0.0024025 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005458 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837 -10.020261 -10.020261 97.540844 23.018707 45.013158 224.59067 -10.020261 0 838 -10.020261 -10.020261 97.540844 23.018707 45.013158 224.59067 -10.020261 0 Loop time of 1.52738 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 = -10.0202614021 -10.0202614021 -10.0202614021 Force two-norm initial, final = 0.619456 0.619456 Force max component initial, final = 0.58959 0.58959 Final line search alpha, max atom move = 3.23504e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4549 | 1.4549 | 1.4549 | 0.0 | 95.25 Neigh | 0.044482 | 0.044482 | 0.044482 | 0.0 | 2.91 Comm | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.0256 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838 -10.021494 -10.021494 95.12951 23.802625 44.705108 216.8808 -10.021494 0 839 -10.021494 -10.021494 95.12951 23.802625 44.705108 216.8808 -10.021494 0 Loop time of 1.52839 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 = -10.0214935925 -10.0214935925 -10.0214935925 Force two-norm initial, final = 0.600822 0.600822 Force max component initial, final = 0.56935 0.56935 Final line search alpha, max atom move = 3.35004e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.464 | 1.464 | 1.464 | 0.0 | 95.79 Neigh | 0.0035923 | 0.0035923 | 0.0035923 | 0.0 | 0.24 Comm | 0.055331 | 0.055331 | 0.055331 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.005418 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839 -10.023609 -10.023609 90.900911 25.152178 44.186271 203.36429 -10.023609 0 840 -10.023609 -10.023609 90.900911 25.152178 44.186271 203.36429 -10.023609 0 Loop time of 1.51165 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 = -10.0236091984 -10.0236091984 -10.0236091984 Force two-norm initial, final = 0.568527 0.568527 Force max component initial, final = 0.533867 0.533867 Final line search alpha, max atom move = 3.5727e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 97.89 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 0.25 Comm | 0.0023792 | 0.0023792 | 0.0023792 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02569 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840 -10.026415 -10.026415 85.179801 26.997135 43.515369 185.0269 -10.026415 0 841 -10.026415 -10.026415 85.179801 26.997135 43.515369 185.0269 -10.026415 0 Loop time of 1.53734 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 = -10.026414974 -10.026414974 -10.026414974 Force two-norm initial, final = 0.525602 0.525602 Force max component initial, final = 0.485728 0.485728 Final line search alpha, max atom move = 3.92678e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5054 | 1.5054 | 1.5054 | 0.0 | 97.92 Neigh | 0.0036829 | 0.0036829 | 0.0036829 | 0.0 | 0.24 Comm | 0.0023975 | 0.0023975 | 0.0023975 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841 -10.029851 -10.029851 78.247225 28.988622 42.742014 163.01104 -10.029851 0 842 -10.029851 -10.029851 78.247225 28.988622 42.742014 163.01104 -10.029851 0 Loop time of 1.52756 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 = -10.0298513173 -10.0298513173 -10.0298513173 Force two-norm initial, final = 0.475632 0.475632 Force max component initial, final = 0.427933 0.427933 Final line search alpha, max atom move = 4.45712e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 95.25 Neigh | 0.044538 | 0.044538 | 0.044538 | 0.0 | 2.92 Comm | 0.0023003 | 0.0023003 | 0.0023003 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.02566 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842 -10.033616 -10.033616 70.605132 30.913618 41.863482 139.0383 -10.033616 0 843 -10.033616 -10.033616 70.605132 30.913618 41.863482 139.0383 -10.033616 0 Loop time of 1.52853 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 = -10.0336160197 -10.0336160197 -10.0336160197 Force two-norm initial, final = 0.423816 0.423816 Force max component initial, final = 0.365 0.365 Final line search alpha, max atom move = 5.22561e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 96.85 Neigh | 0.0037727 | 0.0037727 | 0.0037727 | 0.0 | 0.25 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02162 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843 -10.037459 -10.037459 62.728535 32.553301 41.011832 114.62047 -10.037459 0 844 -10.037459 -10.037459 62.728535 32.553301 41.011832 114.62047 -10.037459 0 Loop time of 1.5123 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 = -10.0374589624 -10.0374589624 -10.0374589624 Force two-norm initial, final = 0.374938 0.374938 Force max component initial, final = 0.300899 0.300899 Final line search alpha, max atom move = 6.33883e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 95.20 Neigh | 0.0036328 | 0.0036328 | 0.0036328 | 0.0 | 0.24 Comm | 0.043111 | 0.043111 | 0.043111 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844 -10.041221 -10.041221 55.014427 33.747518 40.225267 91.070497 -10.041221 0 845 -10.041221 -10.041221 55.014427 33.747518 40.225267 91.070497 -10.041221 0 Loop time of 1.53404 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 = -10.0412205031 -10.0412205031 -10.0412205031 Force two-norm initial, final = 0.333043 0.333043 Force max component initial, final = 0.239076 0.239076 Final line search alpha, max atom move = 7.978e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3999 | 1.3999 | 1.3999 | 0.0 | 91.25 Neigh | 0.0037427 | 0.0037427 | 0.0037427 | 0.0 | 0.24 Comm | 0.063648 | 0.063648 | 0.063648 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.06671 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845 -10.0445 -10.0445 48.016471 34.697868 39.615834 69.735711 -10.0445 0 846 -10.0445 -10.0445 48.016471 34.697868 39.615834 69.735711 -10.0445 0 Loop time of 1.52831 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 = -10.0444995129 -10.0444995129 -10.0444995129 Force two-norm initial, final = 0.3016 0.3016 Force max component initial, final = 0.183069 0.183069 Final line search alpha, max atom move = 1.04188e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 96.85 Neigh | 0.0036681 | 0.0036681 | 0.0036681 | 0.0 | 0.24 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846 -10.047403 -10.047403 41.860683 35.106418 39.171596 51.304036 -10.047403 0 847 -10.047403 -10.047403 41.860683 35.106418 39.171596 51.304036 -10.047403 0 Loop time of 1.52909 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 = -10.0474028676 -10.0474028676 -10.0474028676 Force two-norm initial, final = 0.280777 0.280777 Force max component initial, final = 0.134682 0.134682 Final line search alpha, max atom move = 1.41619e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 96.59 Neigh | 0.044547 | 0.044547 | 0.044547 | 0.0 | 2.91 Comm | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.005229 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847 -10.049815 -10.049815 36.793194 35.04079 38.893696 36.445097 -10.049815 0 848 -10.049815 -10.049815 36.793194 35.04079 38.893696 36.445097 -10.049815 0 Loop time of 1.60245 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 = -10.0498153833 -10.0498153833 -10.0498153833 Force two-norm initial, final = 0.269189 0.269189 Force max component initial, final = 0.102103 0.102103 Final line search alpha, max atom move = 9.34033e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5702 | 1.5702 | 1.5702 | 0.0 | 97.99 Neigh | 0.0036397 | 0.0036397 | 0.0036397 | 0.0 | 0.23 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.005666 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848 -10.051488 -10.051488 33.109108 34.745358 38.930282 25.651684 -10.051488 0 849 -10.051488 -10.051488 33.109108 34.745358 38.930282 25.651684 -10.051488 0 Loop time of 1.60785 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 = -10.0514880544 -10.0514880544 -10.0514880544 Force two-norm initial, final = 0.264285 0.264285 Force max component initial, final = 0.102199 0.102199 Final line search alpha, max atom move = 9.33156e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 96.72 Neigh | 0.0036628 | 0.0036628 | 0.0036628 | 0.0 | 0.23 Comm | 0.043295 | 0.043295 | 0.043295 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.005651 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849 -10.052601 -10.052601 30.723185 34.088628 39.18773 18.893197 -10.052601 0 850 -10.052601 -10.052601 30.723185 34.088628 39.18773 18.893197 -10.052601 0 Loop time of 1.57469 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 = -10.0526010572 -10.0526010572 -10.0526010572 Force two-norm initial, final = 0.262609 0.262609 Force max component initial, final = 0.102875 0.102875 Final line search alpha, max atom move = 9.27025e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5464 | 1.5464 | 1.5464 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022273 | 0.0022273 | 0.0022273 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02606 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850 -10.052976 -10.052976 29.772246 33.332279 39.782195 16.202265 -10.052976 0 851 -10.052976 -10.052976 29.772246 33.332279 39.782195 16.202265 -10.052976 0 Loop time of 1.57912 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 = -10.0529755777 -10.0529755777 -10.0529755777 Force two-norm initial, final = 0.262404 0.262404 Force max component initial, final = 0.104435 0.104435 Final line search alpha, max atom move = 9.13173e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5306 | 1.5306 | 1.5306 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02591 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851 -10.052853 -10.052853 30.025307 32.376516 40.626063 17.073343 -10.052853 0 852 -10.052853 -10.052853 30.025307 32.376516 40.626063 17.073343 -10.052853 0 Loop time of 1.48213 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 = -10.0528528843 -10.0528528843 -10.0528528843 Force two-norm initial, final = 0.262492 0.262492 Force max component initial, final = 0.106651 0.106651 Final line search alpha, max atom move = 1.78841e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02561 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852 -10.052126 -10.052126 31.473743 31.349382 41.747604 21.324242 -10.052126 0 853 -10.052126 -10.052126 31.473743 31.349382 41.747604 21.324242 -10.052126 0 Loop time of 1.50905 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 = -10.0521257686 -10.0521257686 -10.0521257686 Force two-norm initial, final = 0.263366 0.263366 Force max component initial, final = 0.109595 0.109595 Final line search alpha, max atom move = 1.74036e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.02191 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853 -10.051016 -10.051016 33.820671 30.197331 43.0618 28.202882 -10.051016 0 854 -10.051016 -10.051016 33.820671 30.197331 43.0618 28.202882 -10.051016 0 Loop time of 1.53287 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 = -10.0510163437 -10.0510163437 -10.0510163437 Force two-norm initial, final = 0.265736 0.265736 Force max component initial, final = 0.113045 0.113045 Final line search alpha, max atom move = 1.68725e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 93.92 Neigh | 0.0036869 | 0.0036869 | 0.0036869 | 0.0 | 0.24 Comm | 0.063662 | 0.063662 | 0.063662 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854 -10.049585 -10.049585 36.861736 28.913116 44.496222 37.17587 -10.049585 0 855 -10.049585 -10.049585 36.861736 28.913116 44.496222 37.17587 -10.049585 0 Loop time of 1.50857 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 = -10.0495851947 -10.0495851947 -10.0495851947 Force two-norm initial, final = 0.270679 0.270679 Force max component initial, final = 0.11681 0.11681 Final line search alpha, max atom move = 1.63286e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 94.11 Neigh | 0.040546 | 0.040546 | 0.040546 | 0.0 | 2.69 Comm | 0.0022814 | 0.0022814 | 0.0022814 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.04604 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855 -10.048009 -10.048009 40.281714 27.577382 46.017586 47.250173 -10.048009 0 856 -10.048009 -10.048009 40.281714 27.577382 46.017586 47.250173 -10.048009 0 Loop time of 1.51222 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 = -10.0480093484 -10.0480093484 -10.0480093484 Force two-norm initial, final = 0.278642 0.278642 Force max component initial, final = 0.12404 0.12404 Final line search alpha, max atom move = 1.53769e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.501 | 1.501 | 1.501 | 0.0 | 99.26 Neigh | 0.0036371 | 0.0036371 | 0.0036371 | 0.0 | 0.24 Comm | 0.0022848 | 0.0022848 | 0.0022848 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.00526 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856 -10.046338 -10.046338 43.850912 26.264412 47.511646 57.776679 -10.046338 0 857 -10.046338 -10.046338 43.850912 26.264412 47.511646 57.776679 -10.046338 0 Loop time of 1.51153 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 = -10.0463376266 -10.0463376266 -10.0463376266 Force two-norm initial, final = 0.289502 0.289502 Force max component initial, final = 0.151674 0.151674 Final line search alpha, max atom move = 1.25753e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 93.86 Neigh | 0.044475 | 0.044475 | 0.044475 | 0.0 | 2.94 Comm | 0.0022945 | 0.0022945 | 0.0022945 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.04602 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857 -10.044748 -10.044748 47.240672 25.020362 48.928157 67.773496 -10.044748 0 858 -10.044748 -10.044748 47.240672 25.020362 48.928157 67.773496 -10.044748 0 Loop time of 1.53405 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 = -10.0447481543 -10.0447481543 -10.0447481543 Force two-norm initial, final = 0.301976 0.301976 Force max component initial, final = 0.177917 0.177917 Final line search alpha, max atom move = 1.07204e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 96.58 Neigh | 0.003726 | 0.003726 | 0.003726 | 0.0 | 0.24 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858 -10.043333 -10.043333 50.200054 24.000439 50.207629 76.392095 -10.043333 0 859 -10.043333 -10.043333 50.200054 24.000439 50.207629 76.392095 -10.043333 0 Loop time of 1.5326 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 = -10.0433332223 -10.0433332223 -10.0433332223 Force two-norm initial, final = 0.314309 0.314309 Force max component initial, final = 0.200543 0.200543 Final line search alpha, max atom move = 9.51093e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 96.86 Neigh | 0.024 | 0.024 | 0.024 | 0.0 | 1.57 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.005413 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859 -10.042289 -10.042289 52.424679 23.160127 51.132173 82.981736 -10.042289 0 860 -10.042289 -10.042289 52.424679 23.160127 51.132173 82.981736 -10.042289 0 Loop time of 1.50958 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 = -10.0422885818 -10.0422885818 -10.0422885818 Force two-norm initial, final = 0.324492 0.324492 Force max component initial, final = 0.217842 0.217842 Final line search alpha, max atom move = 8.75566e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4575 | 1.4575 | 1.4575 | 0.0 | 96.55 Neigh | 0.044437 | 0.044437 | 0.044437 | 0.0 | 2.94 Comm | 0.0022874 | 0.0022874 | 0.0022874 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.005256 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860 -10.04168 -10.04168 53.746391 22.639213 51.656615 86.943346 -10.04168 0 861 -10.04168 -10.04168 53.746391 22.639213 51.656615 86.943346 -10.04168 0 Loop time of 1.62737 on 1 procs for 1 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0416802278 -10.0416802278 -10.0416802278 Force two-norm initial, final = 0.330892 0.330892 Force max component initial, final = 0.228242 0.228242 Final line search alpha, max atom move = 8.35671e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 96.77 Neigh | 0.024158 | 0.024158 | 0.024158 | 0.0 | 1.48 Comm | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02599 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861 -10.041679 -10.041679 53.964003 22.389777 51.765797 87.736437 -10.041679 0 862 -10.041679 -10.041679 53.964003 22.389777 51.765797 87.736437 -10.041679 0 Loop time of 1.6303 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 = -10.0416792137 -10.0416792137 -10.0416792137 Force two-norm initial, final = 0.332085 0.332085 Force max component initial, final = 0.230324 0.230324 Final line search alpha, max atom move = 8.28117e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4749 | 1.4749 | 1.4749 | 0.0 | 90.47 Neigh | 0.044731 | 0.044731 | 0.044731 | 0.0 | 2.74 Comm | 0.043309 | 0.043309 | 0.043309 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.06727 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862 -10.042084 -10.042084 53.212836 22.576401 51.417968 85.644139 -10.042084 0 863 -10.042084 -10.042084 53.212836 22.576401 51.417968 85.644139 -10.042084 0 Loop time of 1.62557 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 = -10.0420843882 -10.0420843882 -10.0420843882 Force two-norm initial, final = 0.328522 0.328522 Force max component initial, final = 0.224831 0.224831 Final line search alpha, max atom move = 8.48348e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 94.39 Neigh | 0.040548 | 0.040548 | 0.040548 | 0.0 | 2.49 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.02742 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863 -10.042864 -10.042864 51.553626 23.215285 50.747337 80.698257 -10.042864 0 864 -10.042864 -10.042864 51.553626 23.215285 50.747337 80.698257 -10.042864 0 Loop time of 1.62873 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 = -10.042864065 -10.042864065 -10.042864065 Force two-norm initial, final = 0.320628 0.320628 Force max component initial, final = 0.211847 0.211847 Final line search alpha, max atom move = 9.00342e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 95.44 Neigh | 0.045838 | 0.045838 | 0.045838 | 0.0 | 2.81 Comm | 0.0023694 | 0.0023694 | 0.0023694 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864 -10.044013 -10.044013 49.078511 24.16683 49.725714 73.342988 -10.044013 0 865 -10.044013 -10.044013 49.078511 24.16683 49.725714 73.342988 -10.044013 0 Loop time of 1.58031 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 = -10.0440127963 -10.0440127963 -10.0440127963 Force two-norm initial, final = 0.309589 0.309589 Force max component initial, final = 0.192538 0.192538 Final line search alpha, max atom move = 9.90634e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.506 | 1.506 | 1.506 | 0.0 | 95.30 Neigh | 0.045311 | 0.045311 | 0.045311 | 0.0 | 2.87 Comm | 0.0023496 | 0.0023496 | 0.0023496 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02655 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865 -10.045536 -10.045536 45.915347 25.260386 48.421119 64.064535 -10.045536 0 866 -10.045536 -10.045536 45.915347 25.260386 48.421119 64.064535 -10.045536 0 Loop time of 1.58379 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 = -10.0455360384 -10.0455360384 -10.0455360384 Force two-norm initial, final = 0.296904 0.296904 Force max component initial, final = 0.168181 0.168181 Final line search alpha, max atom move = 1.13411e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4908 | 1.4908 | 1.4908 | 0.0 | 94.13 Neigh | 0.024 | 0.024 | 0.024 | 0.0 | 1.52 Comm | 0.022741 | 0.022741 | 0.022741 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866 -10.047208 -10.047208 42.401516 26.518698 46.962025 53.723826 -10.047208 0 867 -10.047208 -10.047208 42.401516 26.518698 46.962025 53.723826 -10.047208 0 Loop time of 1.67855 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 = -10.0472080894 -10.0472080894 -10.0472080894 Force two-norm initial, final = 0.284767 0.284767 Force max component initial, final = 0.141035 0.141035 Final line search alpha, max atom move = 1.3524e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6462 | 1.6462 | 1.6462 | 0.0 | 98.07 Neigh | 0.0040429 | 0.0040429 | 0.0040429 | 0.0 | 0.24 Comm | 0.0024276 | 0.0024276 | 0.0024276 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867 -10.048837 -10.048837 38.869519 27.800815 45.505655 43.302086 -10.048837 0 868 -10.048837 -10.048837 38.869519 27.800815 45.505655 43.302086 -10.048837 0 Loop time of 1.62392 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 = -10.0488371166 -10.0488371166 -10.0488371166 Force two-norm initial, final = 0.274983 0.274983 Force max component initial, final = 0.11946 0.11946 Final line search alpha, max atom move = 1.59664e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 95.53 Neigh | 0.0036149 | 0.0036149 | 0.0036149 | 0.0 | 0.22 Comm | 0.043119 | 0.043119 | 0.043119 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868 -10.050479 -10.050479 35.471245 29.050054 43.940519 33.423163 -10.050479 0 869 -10.050479 -10.050479 35.471245 29.050054 43.940519 33.423163 -10.050479 0 Loop time of 1.57902 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 = -10.0504786651 -10.0504786651 -10.0504786651 Force two-norm initial, final = 0.267938 0.267938 Force max component initial, final = 0.115352 0.115352 Final line search alpha, max atom move = 1.65351e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5463 | 1.5463 | 1.5463 | 0.0 | 97.93 Neigh | 0.003602 | 0.003602 | 0.003602 | 0.0 | 0.23 Comm | 0.0024395 | 0.0024395 | 0.0024395 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.02657 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869 -10.051782 -10.051782 32.663292 30.323055 42.53803 25.128792 -10.051782 0 870 -10.051782 -10.051782 32.663292 30.323055 42.53803 25.128792 -10.051782 0 Loop time of 1.69702 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 = -10.0517821685 -10.0517821685 -10.0517821685 Force two-norm initial, final = 0.264119 0.264119 Force max component initial, final = 0.11167 0.11167 Final line search alpha, max atom move = 1.70803e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6634 | 1.6634 | 1.6634 | 0.0 | 98.02 Neigh | 0.02498 | 0.02498 | 0.02498 | 0.0 | 1.47 Comm | 0.0031927 | 0.0031927 | 0.0031927 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.005366 | | | 0.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870 -10.052722 -10.052722 30.638838 31.488257 41.295432 19.132824 -10.052722 0 871 -10.052722 -10.052722 30.638838 31.488257 41.295432 19.132824 -10.052722 0 Loop time of 1.56071 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 = -10.0527221399 -10.0527221399 -10.0527221399 Force two-norm initial, final = 0.262523 0.262523 Force max component initial, final = 0.108408 0.108408 Final line search alpha, max atom move = 1.75942e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5164 | 1.5164 | 1.5164 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.02176 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871 -10.053097 -10.053097 29.699654 32.642757 40.338759 16.117447 -10.053097 0 872 -10.053097 -10.053097 29.699654 32.642757 40.338759 16.117447 -10.053097 0 Loop time of 1.55853 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 = -10.0530974135 -10.0530974135 -10.0530974135 Force two-norm initial, final = 0.262281 0.262281 Force max component initial, final = 0.105896 0.105896 Final line search alpha, max atom move = 1.80115e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5143 | 1.5143 | 1.5143 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03883 | 0.03883 | 0.03883 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.005341 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872 -10.05295 -10.05295 29.929489 33.705062 39.539325 16.54408 -10.05295 0 873 -10.05295 -10.05295 29.929489 33.705062 39.539325 16.54408 -10.05295 0 Loop time of 1.7209 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0529496618 -10.0529496618 -10.0529496618 Force two-norm initial, final = 0.262419 0.262419 Force max component initial, final = 0.103798 0.103798 Final line search alpha, max atom move = 9.18782e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6599 | 1.6599 | 1.6599 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022585 | 0.022585 | 0.022585 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.03836 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873 -10.052338 -10.052338 31.358976 34.393747 39.027904 20.655278 -10.052338 0 874 -10.052338 -10.052338 31.358976 34.393747 39.027904 20.655278 -10.052338 0 Loop time of 1.67445 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 = -10.0523384578 -10.0523384578 -10.0523384578 Force two-norm initial, final = 0.262905 0.262905 Force max component initial, final = 0.102455 0.102455 Final line search alpha, max atom move = 9.30821e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6295 | 1.6295 | 1.6295 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022469 | 0.0022469 | 0.0022469 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.04269 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874 -10.051052 -10.051052 34.1808 34.875594 38.804885 28.86192 -10.051052 0 875 -10.051052 -10.051052 34.1808 34.875594 38.804885 28.86192 -10.051052 0 Loop time of 1.65352 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 = -10.0510517893 -10.0510517893 -10.0510517893 Force two-norm initial, final = 0.265323 0.265323 Force max component initial, final = 0.10187 0.10187 Final line search alpha, max atom move = 9.36171e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6214 | 1.6214 | 1.6214 | 0.0 | 98.06 Neigh | 0.0036211 | 0.0036211 | 0.0036211 | 0.0 | 0.22 Comm | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02603 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875 -10.049113 -10.049113 38.359023 35.079657 38.891796 41.105617 -10.049113 0 876 -10.049113 -10.049113 38.359023 35.079657 38.891796 41.105617 -10.049113 0 Loop time of 1.76787 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 = -10.0491131896 -10.0491131896 -10.0491131896 Force two-norm initial, final = 0.272164 0.272164 Force max component initial, final = 0.107909 0.107909 Final line search alpha, max atom move = 8.83772e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6733 | 1.6733 | 1.6733 | 0.0 | 94.65 Neigh | 0.023981 | 0.023981 | 0.023981 | 0.0 | 1.36 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Other | | 0.04746 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876 -10.046529 -10.046529 43.818576 34.95677 39.234344 57.264615 -10.046529 0 877 -10.046529 -10.046529 43.818576 34.95677 39.234344 57.264615 -10.046529 0 Loop time of 1.58036 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 = -10.0465288842 -10.0465288842 -10.0465288842 Force two-norm initial, final = 0.286644 0.286644 Force max component initial, final = 0.15033 0.15033 Final line search alpha, max atom move = 1.26878e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 95.41 Neigh | 0.044485 | 0.044485 | 0.044485 | 0.0 | 2.81 Comm | 0.0023491 | 0.0023491 | 0.0023491 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877 -10.043395 -10.043395 50.362478 34.460012 39.786718 76.840705 -10.043395 0 878 -10.043395 -10.043395 50.362478 34.460012 39.786718 76.840705 -10.043395 0 Loop time of 1.57974 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 = -10.0433947877 -10.0433947877 -10.0433947877 Force two-norm initial, final = 0.311289 0.311289 Force max component initial, final = 0.20172 0.20172 Final line search alpha, max atom move = 9.45541e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4859 | 1.4859 | 1.4859 | 0.0 | 94.06 Neigh | 0.0042052 | 0.0042052 | 0.0042052 | 0.0 | 0.27 Comm | 0.002459 | 0.002459 | 0.002459 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.08715 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878 -10.042372 -10.042372 52.608487 34.975377 39.075236 83.774847 -10.042372 0 879 -10.042372 -10.042372 52.608487 34.975377 39.075236 83.774847 -10.042372 0 Loop time of 1.69724 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 = -10.0423719475 -10.0423719475 -10.0423719475 Force two-norm initial, final = 0.321357 0.321357 Force max component initial, final = 0.219924 0.219924 Final line search alpha, max atom move = 8.67277e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5651 | 1.5651 | 1.5651 | 0.0 | 92.21 Neigh | 0.045293 | 0.045293 | 0.045293 | 0.0 | 2.67 Comm | 0.0027432 | 0.0027432 | 0.0027432 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.08409 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879 -10.038466 -10.038466 60.589917 34.111461 39.689102 107.96919 -10.038466 0 880 -10.038466 -10.038466 60.589917 34.111461 39.689102 107.96919 -10.038466 0 Loop time of 1.62551 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 = -10.038466467 -10.038466467 -10.038466467 Force two-norm initial, final = 0.362427 0.362427 Force max component initial, final = 0.283438 0.283438 Final line search alpha, max atom move = 6.72933e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5721 | 1.5721 | 1.5721 | 0.0 | 96.72 Neigh | 0.044464 | 0.044464 | 0.044464 | 0.0 | 2.74 Comm | 0.0033131 | 0.0033131 | 0.0033131 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.005553 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880 -10.034315 -10.034315 69.016302 32.698049 40.411039 133.93982 -10.034315 0 881 -10.034315 -10.034315 69.016302 32.698049 40.411039 133.93982 -10.034315 0 Loop time of 1.60306 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 = -10.0343152949 -10.0343152949 -10.0343152949 Force two-norm initial, final = 0.413151 0.413151 Force max component initial, final = 0.351616 0.351616 Final line search alpha, max atom move = 5.42453e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5091 | 1.5091 | 1.5091 | 0.0 | 94.14 Neigh | 0.044547 | 0.044547 | 0.044547 | 0.0 | 2.78 Comm | 0.0023725 | 0.0023725 | 0.0023725 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.04696 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881 -10.030173 -10.030173 77.424784 30.9005 41.115724 160.25813 -10.030173 0 882 -10.030173 -10.030173 77.424784 30.9005 41.115724 160.25813 -10.030173 0 Loop time of 1.69709 on 1 procs for 1 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 = -10.0301730251 -10.0301730251 -10.0301730251 Force two-norm initial, final = 0.469355 0.469355 Force max component initial, final = 0.420706 0.420706 Final line search alpha, max atom move = 4.53369e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6105 | 1.6105 | 1.6105 | 0.0 | 94.90 Neigh | 0.04134 | 0.04134 | 0.04134 | 0.0 | 2.44 Comm | 0.019106 | 0.019106 | 0.019106 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02608 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882 -10.026209 -10.026209 85.394187 28.876326 41.868214 185.43802 -10.026209 0 883 -10.026209 -10.026209 85.394187 28.876326 41.868214 185.43802 -10.026209 0 Loop time of 1.60075 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 = -10.0262086924 -10.0262086924 -10.0262086924 Force two-norm initial, final = 0.526337 0.526337 Force max component initial, final = 0.486807 0.486807 Final line search alpha, max atom move = 3.91808e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5484 | 1.5484 | 1.5484 | 0.0 | 96.73 Neigh | 0.044565 | 0.044565 | 0.044565 | 0.0 | 2.78 Comm | 0.0023582 | 0.0023582 | 0.0023582 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005383 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883 -10.022772 -10.022772 92.362591 26.835999 42.483511 207.76826 -10.022772 0 884 -10.022772 -10.022772 92.362591 26.835999 42.483511 207.76826 -10.022772 0 Loop time of 1.57329 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 = -10.0227722906 -10.0227722906 -10.0227722906 Force two-norm initial, final = 0.578693 0.578693 Force max component initial, final = 0.545428 0.545428 Final line search alpha, max atom move = 3.49697e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 94.50 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 1.27 Comm | 0.020431 | 0.020431 | 0.020431 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.04611 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68382 ave 68382 max 68382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68382 Ave neighs/atom = 589.5 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 : 884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884 -10.020006 -10.020006 97.947199 25.011349 43.032299 225.79795 -10.020006 0 885 -10.020006 -10.020006 97.947199 25.011349 43.032299 225.79795 -10.020006 0 Loop time of 1.74253 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 = -10.0200062786 -10.0200062786 -10.0200062786 Force two-norm initial, final = 0.621961 0.621961 Force max component initial, final = 0.592759 0.592759 Final line search alpha, max atom move = 3.21775e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6286 | 1.6286 | 1.6286 | 0.0 | 93.46 Neigh | 0.0037191 | 0.0037191 | 0.0037191 | 0.0 | 0.21 Comm | 0.022931 | 0.022931 | 0.022931 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.08723 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885 -10.018088 -10.018088 101.78403 23.692637 43.438022 238.22142 -10.018088 0 886 -10.018088 -10.018088 101.78403 23.692637 43.438022 238.22142 -10.018088 0 Loop time of 1.67638 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 = -10.0180883783 -10.0180883783 -10.0180883783 Force two-norm initial, final = 0.652209 0.652209 Force max component initial, final = 0.625373 0.625373 Final line search alpha, max atom move = 1.52497e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.586 | 1.586 | 1.586 | 0.0 | 94.61 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.22 Comm | 0.023034 | 0.023034 | 0.023034 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.06367 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886 -10.017198 -10.017198 103.57595 23.021902 43.630479 244.07547 -10.017198 0 887 -10.017198 -10.017198 103.57595 23.021902 43.630479 244.07547 -10.017198 0 Loop time of 1.66684 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 = -10.0171975609 -10.0171975609 -10.0171975609 Force two-norm initial, final = 0.666559 0.666559 Force max component initial, final = 0.640741 0.640741 Final line search alpha, max atom move = 1.48839e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.596 | 1.596 | 1.596 | 0.0 | 95.75 Neigh | 0.021329 | 0.021329 | 0.021329 | 0.0 | 1.28 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.02645 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887 -10.017439 -10.017439 103.16615 23.08622 43.588455 242.82377 -10.017439 0 888 -10.017439 -10.017439 103.16615 23.08622 43.588455 242.82377 -10.017439 0 Loop time of 1.74234 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 = -10.017439126 -10.017439126 -10.017439126 Force two-norm initial, final = 0.663463 0.663463 Force max component initial, final = 0.637455 0.637455 Final line search alpha, max atom move = 1.49606e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6477 | 1.6477 | 1.6477 | 0.0 | 94.57 Neigh | 0.024874 | 0.024874 | 0.024874 | 0.0 | 1.43 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.0468 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888 -10.01876 -10.01876 100.6106 23.887831 43.312374 234.63158 -10.01876 0 889 -10.01876 -10.01876 100.6106 23.887831 43.312374 234.63158 -10.01876 0 Loop time of 1.71468 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 = -10.0187600489 -10.0187600489 -10.0187600489 Force two-norm initial, final = 0.643377 0.643377 Force max component initial, final = 0.615949 0.615949 Final line search alpha, max atom move = 1.5483e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6699 | 1.6699 | 1.6699 | 0.0 | 97.39 Neigh | 0.003731 | 0.003731 | 0.003731 | 0.0 | 0.22 Comm | 0.0025387 | 0.0025387 | 0.0025387 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.03842 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889 -10.021029 -10.021029 96.115457 25.336524 42.853527 220.15632 -10.021029 0 890 -10.021029 -10.021029 96.115457 25.336524 42.853527 220.15632 -10.021029 0 Loop time of 1.61908 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 = -10.0210290316 -10.0210290316 -10.0210290316 Force two-norm initial, final = 0.60825 0.60825 Force max component initial, final = 0.577949 0.577949 Final line search alpha, max atom move = 3.3002e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 94.48 Neigh | 0.024188 | 0.024188 | 0.024188 | 0.0 | 1.49 Comm | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Other | | 0.06265 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890 -10.024024 -10.024024 90.03577 27.28018 42.286428 200.5407 -10.024024 0 891 -10.024024 -10.024024 90.03577 27.28018 42.286428 200.5407 -10.024024 0 Loop time of 1.6411 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 = -10.0240237305 -10.0240237305 -10.0240237305 Force two-norm initial, final = 0.561493 0.561493 Force max component initial, final = 0.526455 0.526455 Final line search alpha, max atom move = 3.62301e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.568 | 1.568 | 1.568 | 0.0 | 95.54 Neigh | 0.003747 | 0.003747 | 0.003747 | 0.0 | 0.23 Comm | 0.0023677 | 0.0023677 | 0.0023677 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.06698 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891 -10.027672 -10.027672 82.672748 29.348473 41.633818 177.03595 -10.027672 0 892 -10.027672 -10.027672 82.672748 29.348473 41.633818 177.03595 -10.027672 0 Loop time of 1.59537 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 = -10.0276723828 -10.0276723828 -10.0276723828 Force two-norm initial, final = 0.506939 0.506939 Force max component initial, final = 0.464751 0.464751 Final line search alpha, max atom move = 4.10403e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5059 | 1.5059 | 1.5059 | 0.0 | 94.39 Neigh | 0.040419 | 0.040419 | 0.040419 | 0.0 | 2.53 Comm | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.04665 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892 -10.031738 -10.031738 74.49113 31.33448 40.914799 151.22411 -10.031738 0 893 -10.031738 -10.031738 74.49113 31.33448 40.914799 151.22411 -10.031738 0 Loop time of 1.58595 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 = -10.0317378367 -10.0317378367 -10.0317378367 Force two-norm initial, final = 0.449503 0.449503 Force max component initial, final = 0.39699 0.39699 Final line search alpha, max atom move = 4.80453e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 94.33 Neigh | 0.044434 | 0.044434 | 0.044434 | 0.0 | 2.80 Comm | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.04215 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893 -10.035802 -10.035802 66.106264 33.085785 40.208519 125.02449 -10.035802 0 894 -10.035802 -10.035802 66.106264 33.085785 40.208519 125.02449 -10.035802 0 Loop time of 1.70024 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 = -10.0358020158 -10.0358020158 -10.0358020158 Force two-norm initial, final = 0.395045 0.395045 Force max component initial, final = 0.328211 0.328211 Final line search alpha, max atom move = 5.81134e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6068 | 1.6068 | 1.6068 | 0.0 | 94.51 Neigh | 0.003828 | 0.003828 | 0.003828 | 0.0 | 0.23 Comm | 0.0024214 | 0.0024214 | 0.0024214 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.08708 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894 -10.039773 -10.039773 57.875032 34.388888 39.620669 99.61554 -10.039773 0 895 -10.039773 -10.039773 57.875032 34.388888 39.620669 99.61554 -10.039773 0 Loop time of 1.62144 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 = -10.0397726759 -10.0397726759 -10.0397726759 Force two-norm initial, final = 0.347527 0.347527 Force max component initial, final = 0.261508 0.261508 Final line search alpha, max atom move = 7.29364e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 93.21 Neigh | 0.040532 | 0.040532 | 0.040532 | 0.0 | 2.50 Comm | 0.0023954 | 0.0023954 | 0.0023954 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020473 | 0.020473 | 0.020473 | 0.0 | 1.26 Other | | 0.04674 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895 -10.043398 -10.043398 50.246756 35.240796 39.121458 76.378014 -10.043398 0 896 -10.043398 -10.043398 50.246756 35.240796 39.121458 76.378014 -10.043398 0 Loop time of 1.57498 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 = -10.0433977228 -10.0433977228 -10.0433977228 Force two-norm initial, final = 0.310667 0.310667 Force max component initial, final = 0.200506 0.200506 Final line search alpha, max atom move = 9.51269e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5425 | 1.5425 | 1.5425 | 0.0 | 97.94 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.24 Comm | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.02621 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68542 ave 68542 max 68542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68542 Ave neighs/atom = 590.879 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 : 896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896 -10.04664 -10.04664 43.463702 35.543301 38.720321 56.127483 -10.04664 0 897 -10.04664 -10.04664 43.463702 35.543301 38.720321 56.127483 -10.04664 0 Loop time of 1.66842 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 = -10.0466402133 -10.0466402133 -10.0466402133 Force two-norm initial, final = 0.28548 0.28548 Force max component initial, final = 0.147345 0.147345 Final line search alpha, max atom move = 1.29448e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 96.81 Neigh | 0.004106 | 0.004106 | 0.004106 | 0.0 | 0.25 Comm | 0.0024724 | 0.0024724 | 0.0024724 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.04658 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897 -10.049333 -10.049333 37.815853 35.346377 38.544153 39.557029 -10.049333 0 898 -10.049333 -10.049333 37.815853 35.346377 38.544153 39.557029 -10.049333 0 Loop time of 1.67207 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 = -10.0493328828 -10.0493328828 -10.0493328828 Force two-norm initial, final = 0.271034 0.271034 Force max component initial, final = 0.103844 0.103844 Final line search alpha, max atom move = 9.18371e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5662 | 1.5662 | 1.5662 | 0.0 | 93.67 Neigh | 0.020243 | 0.020243 | 0.020243 | 0.0 | 1.21 Comm | 0.0025227 | 0.0025227 | 0.0025227 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.08305 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898 -10.051237 -10.051237 33.59251 34.910888 38.653153 27.213491 -10.051237 0 899 -10.051237 -10.051237 33.59251 34.910888 38.653153 27.213491 -10.051237 0 Loop time of 1.65843 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 = -10.0512370008 -10.0512370008 -10.0512370008 Force two-norm initial, final = 0.264684 0.264684 Force max component initial, final = 0.101471 0.101471 Final line search alpha, max atom move = 9.39846e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6043 | 1.6043 | 1.6043 | 0.0 | 96.74 Neigh | 0.044457 | 0.044457 | 0.044457 | 0.0 | 2.68 Comm | 0.003401 | 0.003401 | 0.003401 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.006183 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899 -10.052604 -10.052604 30.654919 34.133011 39.005224 18.826521 -10.052604 0 900 -10.052604 -10.052604 30.654919 34.133011 39.005224 18.826521 -10.052604 0 Loop time of 1.69548 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 = -10.0526036652 -10.0526036652 -10.0526036652 Force two-norm initial, final = 0.262475 0.262475 Force max component initial, final = 0.102396 0.102396 Final line search alpha, max atom move = 9.31363e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6537 | 1.6537 | 1.6537 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002279 | 0.002279 | 0.002279 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.03942 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900 -10.053229 -10.053229 29.158671 33.244668 39.692765 14.538581 -10.053229 0 901 -10.053229 -10.053229 29.158671 33.244668 39.692765 14.538581 -10.053229 0 Loop time of 1.64931 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 = -10.0532291661 -10.0532291661 -10.0532291661 Force two-norm initial, final = 0.262213 0.262213 Force max component initial, final = 0.104201 0.104201 Final line search alpha, max atom move = 9.1523e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6046 | 1.6046 | 1.6046 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01852 | 0.01852 | 0.01852 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02617 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901 -10.053376 -10.053376 28.85693 32.127051 40.606949 13.836791 -10.053376 0 902 -10.053376 -10.053376 28.85693 32.127051 40.606949 13.836791 -10.053376 0 Loop time of 1.55752 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 = -10.0533755451 -10.0533755451 -10.0533755451 Force two-norm initial, final = 0.262203 0.262203 Force max component initial, final = 0.1066 0.1066 Final line search alpha, max atom move = 1.78925e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4683 | 1.4683 | 1.4683 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.06671 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902 -10.052878 -10.052878 29.786159 31.040258 41.767239 16.550979 -10.052878 0 903 -10.052878 -10.052878 29.786159 31.040258 41.767239 16.550979 -10.052878 0 Loop time of 1.65236 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 = -10.0528776323 -10.0528776323 -10.0528776323 Force two-norm initial, final = 0.262607 0.262607 Force max component initial, final = 0.109646 0.109646 Final line search alpha, max atom move = 1.73955e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6031 | 1.6031 | 1.6031 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023146 | 0.023146 | 0.023146 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.02603 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903 -10.052026 -10.052026 31.599532 29.829483 43.082296 21.886817 -10.052026 0 904 -10.052026 -10.052026 31.599532 29.829483 43.082296 21.886817 -10.052026 0 Loop time of 1.58256 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 = -10.0520264249 -10.0520264249 -10.0520264249 Force two-norm initial, final = 0.26374 0.26374 Force max component initial, final = 0.113099 0.113099 Final line search alpha, max atom move = 1.68645e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5339 | 1.5339 | 1.5339 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.04637 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904 -10.050851 -10.050851 34.121507 28.55294 44.569825 29.241754 -10.050851 0 905 -10.050851 -10.050851 34.121507 28.55294 44.569825 29.241754 -10.050851 0 Loop time of 1.58364 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 = -10.0508506039 -10.0508506039 -10.0508506039 Force two-norm initial, final = 0.266599 0.266599 Force max component initial, final = 0.117004 0.117004 Final line search alpha, max atom move = 1.63016e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 95.61 Neigh | 0.019969 | 0.019969 | 0.019969 | 0.0 | 1.26 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905 -10.049512 -10.049512 37.054999 27.217637 46.103975 37.843384 -10.049512 0 906 -10.049512 -10.049512 37.054999 27.217637 46.103975 37.843384 -10.049512 0 Loop time of 1.67726 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 = -10.0495119646 -10.0495119646 -10.0495119646 Force two-norm initial, final = 0.271703 0.271703 Force max component initial, final = 0.121031 0.121031 Final line search alpha, max atom move = 1.57592e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6284 | 1.6284 | 1.6284 | 0.0 | 97.09 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 1.19 Comm | 0.0026693 | 0.0026693 | 0.0026693 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.02618 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906 -10.048022 -10.048022 40.207211 25.970148 47.668304 46.983179 -10.048022 0 907 -10.048022 -10.048022 40.207211 25.970148 47.668304 46.983179 -10.048022 0 Loop time of 1.62823 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 = -10.0480217499 -10.0480217499 -10.0480217499 Force two-norm initial, final = 0.279285 0.279285 Force max component initial, final = 0.125138 0.125138 Final line search alpha, max atom move = 1.5242e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.575 | 1.575 | 1.575 | 0.0 | 96.73 Neigh | 0.0036769 | 0.0036769 | 0.0036769 | 0.0 | 0.23 Comm | 0.0024536 | 0.0024536 | 0.0024536 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.04702 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907 -10.046668 -10.046668 43.175261 24.78248 49.065633 55.677669 -10.046668 0 908 -10.046668 -10.046668 43.175261 24.78248 49.065633 55.677669 -10.046668 0 Loop time of 1.60335 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 = -10.0466678057 -10.0466678057 -10.0466678057 Force two-norm initial, final = 0.288205 0.288205 Force max component initial, final = 0.146164 0.146164 Final line search alpha, max atom move = 1.30494e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5546 | 1.5546 | 1.5546 | 0.0 | 96.96 Neigh | 0.040585 | 0.040585 | 0.040585 | 0.0 | 2.53 Comm | 0.0024652 | 0.0024652 | 0.0024652 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Other | | 0.005621 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908 -10.045473 -10.045473 45.770349 23.77971 50.305259 63.22608 -10.045473 0 909 -10.045473 -10.045473 45.770349 23.77971 50.305259 63.22608 -10.045473 0 Loop time of 1.67369 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 = -10.0454733718 -10.0454733718 -10.0454733718 Force two-norm initial, final = 0.297313 0.297313 Force max component initial, final = 0.16598 0.16598 Final line search alpha, max atom move = 1.14915e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 94.51 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 1.53 Comm | 0.043529 | 0.043529 | 0.043529 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.02275 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909 -10.044507 -10.044507 47.793802 23.052209 51.271338 69.057859 -10.044507 0 910 -10.044507 -10.044507 47.793802 23.052209 51.271338 69.057859 -10.044507 0 Loop time of 1.58047 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 = -10.0445067985 -10.0445067985 -10.0445067985 Force two-norm initial, final = 0.305174 0.305174 Force max component initial, final = 0.181289 0.181289 Final line search alpha, max atom move = 1.0521e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 95.34 Neigh | 0.0037498 | 0.0037498 | 0.0037498 | 0.0 | 0.24 Comm | 0.023338 | 0.023338 | 0.023338 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910 -10.044025 -10.044025 48.938538 22.561205 51.828397 72.426013 -10.044025 0 911 -10.044025 -10.044025 48.938538 22.561205 51.828397 72.426013 -10.044025 0 Loop time of 1.60031 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 = -10.044025281 -10.044025281 -10.044025281 Force two-norm initial, final = 0.309918 0.309918 Force max component initial, final = 0.190131 0.190131 Final line search alpha, max atom move = 1.00318e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5313 | 1.5313 | 1.5313 | 0.0 | 95.69 Neigh | 0.024211 | 0.024211 | 0.024211 | 0.0 | 1.51 Comm | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.04225 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911 -10.043999 -10.043999 49.160361 22.314124 51.905429 73.261532 -10.043999 0 912 -10.043999 -10.043999 49.160361 22.314124 51.905429 73.261532 -10.043999 0 Loop time of 1.69858 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 = -10.0439989234 -10.0439989234 -10.0439989234 Force two-norm initial, final = 0.310982 0.310982 Force max component initial, final = 0.192324 0.192324 Final line search alpha, max atom move = 9.91735e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6656 | 1.6656 | 1.6656 | 0.0 | 98.06 Neigh | 0.0037372 | 0.0037372 | 0.0037372 | 0.0 | 0.22 Comm | 0.0026634 | 0.0026634 | 0.0026634 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.02649 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912 -10.044361 -10.044361 48.492555 22.480925 51.598003 71.398735 -10.044361 0 913 -10.044361 -10.044361 48.492555 22.480925 51.598003 71.398735 -10.044361 0 Loop time of 1.62367 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 = -10.0443612824 -10.0443612824 -10.0443612824 Force two-norm initial, final = 0.308209 0.308209 Force max component initial, final = 0.187434 0.187434 Final line search alpha, max atom move = 1.01761e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 95.48 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 1.49 Comm | 0.0023947 | 0.0023947 | 0.0023947 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.04675 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913 -10.045027 -10.045027 47.033715 23.074848 50.902436 67.123859 -10.045027 0 914 -10.045027 -10.045027 47.033715 23.074848 50.902436 67.123859 -10.045027 0 Loop time of 1.60241 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 = -10.0450272109 -10.0450272109 -10.0450272109 Force two-norm initial, final = 0.302249 0.302249 Force max component initial, final = 0.176212 0.176212 Final line search alpha, max atom move = 1.08242e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 94.17 Neigh | 0.024022 | 0.024022 | 0.024022 | 0.0 | 1.50 Comm | 0.022874 | 0.022874 | 0.022874 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.04641 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914 -10.046056 -10.046056 44.820601 23.934048 49.873023 60.654731 -10.046056 0 915 -10.046056 -10.046056 44.820601 23.934048 49.873023 60.654731 -10.046056 0 Loop time of 1.67508 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 = -10.0460561313 -10.0460561313 -10.0460561313 Force two-norm initial, final = 0.293875 0.293875 Force max component initial, final = 0.159229 0.159229 Final line search alpha, max atom move = 1.19786e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6221 | 1.6221 | 1.6221 | 0.0 | 96.84 Neigh | 0.003792 | 0.003792 | 0.003792 | 0.0 | 0.23 Comm | 0.0025005 | 0.0025005 | 0.0025005 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.04661 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68486 ave 68486 max 68486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68486 Ave neighs/atom = 590.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915 -10.047361 -10.047361 42.042892 24.974509 48.587194 52.566973 -10.047361 0 916 -10.047361 -10.047361 42.042892 24.974509 48.587194 52.566973 -10.047361 0 Loop time of 1.57888 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 = -10.0473614323 -10.0473614323 -10.0473614323 Force two-norm initial, final = 0.284584 0.284584 Force max component initial, final = 0.137998 0.137998 Final line search alpha, max atom move = 1.38216e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5511 | 1.5511 | 1.5511 | 0.0 | 98.24 Neigh | 0.0036271 | 0.0036271 | 0.0036271 | 0.0 | 0.23 Comm | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.02176 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916 -10.048866 -10.048866 38.9153 26.097112 47.100429 43.54836 -10.048866 0 917 -10.048866 -10.048866 38.9153 26.097112 47.100429 43.54836 -10.048866 0 Loop time of 1.60215 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 = -10.0488657609 -10.0488657609 -10.0488657609 Force two-norm initial, final = 0.275843 0.275843 Force max component initial, final = 0.123647 0.123647 Final line search alpha, max atom move = 1.54258e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4908 | 1.4908 | 1.4908 | 0.0 | 93.05 Neigh | 0.021337 | 0.021337 | 0.021337 | 0.0 | 1.33 Comm | 0.022848 | 0.022848 | 0.022848 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.0671 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917 -10.050307 -10.050307 35.813634 27.394196 45.528588 34.518119 -10.050307 0 918 -10.050307 -10.050307 35.813634 27.394196 45.528588 34.518119 -10.050307 0 Loop time of 1.6487 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 = -10.0503074226 -10.0503074226 -10.0503074226 Force two-norm initial, final = 0.269124 0.269124 Force max component initial, final = 0.119521 0.119521 Final line search alpha, max atom move = 1.59583e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6164 | 1.6164 | 1.6164 | 0.0 | 98.04 Neigh | 0.023956 | 0.023956 | 0.023956 | 0.0 | 1.45 Comm | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.005897 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918 -10.051633 -10.051633 32.963361 28.68564 43.969274 26.235168 -10.051633 0 919 -10.051633 -10.051633 32.963361 28.68564 43.969274 26.235168 -10.051633 0 Loop time of 1.62697 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 = -10.0516333925 -10.0516333925 -10.0516333925 Force two-norm initial, final = 0.264805 0.264805 Force max component initial, final = 0.115427 0.115427 Final line search alpha, max atom move = 1.65243e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5334 | 1.5334 | 1.5334 | 0.0 | 94.25 Neigh | 0.0038698 | 0.0038698 | 0.0038698 | 0.0 | 0.24 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919 -10.052736 -10.052736 30.628684 29.958363 42.455061 19.472627 -10.052736 0 920 -10.052736 -10.052736 30.628684 29.958363 42.455061 19.472627 -10.052736 0 Loop time of 1.55678 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 = -10.0527357737 -10.0527357737 -10.0527357737 Force two-norm initial, final = 0.262599 0.262599 Force max component initial, final = 0.111452 0.111452 Final line search alpha, max atom move = 1.71136e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.02243 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920 -10.053357 -10.053357 29.173797 31.245772 41.274892 15.000727 -10.053357 0 921 -10.053357 -10.053357 29.173797 31.245772 41.274892 15.000727 -10.053357 0 Loop time of 1.61074 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0533574302 -10.0533574302 -10.0533574302 Force two-norm initial, final = 0.262063 0.262063 Force max component initial, final = 0.108354 0.108354 Final line search alpha, max atom move = 1.7603e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Other | | 0.0223 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9281 ave 9281 max 9281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921 -10.053613 -10.053613 28.656483 32.424329 40.21135 13.333771 -10.053613 0 922 -10.053613 -10.053613 28.656483 32.424329 40.21135 13.333771 -10.053613 0 Loop time of 1.58211 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 = -10.0536132849 -10.0536132849 -10.0536132849 Force two-norm initial, final = 0.26193 0.26193 Force max component initial, final = 0.105562 0.105562 Final line search alpha, max atom move = 1.80685e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023558 | 0.023558 | 0.023558 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.05996 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922 -10.0532 -10.0532 29.422313 33.571147 39.415075 15.280717 -10.0532 0 923 -10.0532 -10.0532 29.422313 33.571147 39.415075 15.280717 -10.0532 0 Loop time of 1.65278 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 = -10.0531997694 -10.0531997694 -10.0531997694 Force two-norm initial, final = 0.262119 0.262119 Force max component initial, final = 0.103472 0.103472 Final line search alpha, max atom move = 9.21678e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5447 | 1.5447 | 1.5447 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.08523 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923 -10.052332 -10.052332 31.384109 34.453501 38.820064 20.878764 -10.052332 0 924 -10.052332 -10.052332 31.384109 34.453501 38.820064 20.878764 -10.052332 0 Loop time of 1.71495 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 = -10.0523316085 -10.0523316085 -10.0523316085 Force two-norm initial, final = 0.262773 0.262773 Force max component initial, final = 0.10191 0.10191 Final line search alpha, max atom move = 9.35805e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6492 | 1.6492 | 1.6492 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039533 | 0.039533 | 0.039533 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02614 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924 -10.050793 -10.050793 34.738982 35.098344 38.524274 30.594329 -10.050793 0 925 -10.050793 -10.050793 34.738982 35.098344 38.524274 30.594329 -10.050793 0 Loop time of 1.71943 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 = -10.0507925563 -10.0507925563 -10.0507925563 Force two-norm initial, final = 0.265926 0.265926 Force max component initial, final = 0.101133 0.101133 Final line search alpha, max atom move = 9.4299e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 94.75 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 1.44 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.04252 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925 -10.048623 -10.048623 39.439381 35.456238 38.468672 44.393233 -10.048623 0 926 -10.048623 -10.048623 39.439381 35.456238 38.468672 44.393233 -10.048623 0 Loop time of 1.58462 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 = -10.0486229272 -10.0486229272 -10.0486229272 Force two-norm initial, final = 0.274476 0.274476 Force max component initial, final = 0.11654 0.11654 Final line search alpha, max atom move = 1.63665e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5314 | 1.5314 | 1.5314 | 0.0 | 96.64 Neigh | 0.0035479 | 0.0035479 | 0.0035479 | 0.0 | 0.22 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926 -10.045798 -10.045798 45.434289 35.428866 38.668679 62.205323 -10.045798 0 927 -10.045798 -10.045798 45.434289 35.428866 38.668679 62.205323 -10.045798 0 Loop time of 1.67811 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 = -10.0457976882 -10.0457976882 -10.0457976882 Force two-norm initial, final = 0.292 0.292 Force max component initial, final = 0.1633 0.1633 Final line search alpha, max atom move = 1.168e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6252 | 1.6252 | 1.6252 | 0.0 | 96.85 Neigh | 0.0036311 | 0.0036311 | 0.0036311 | 0.0 | 0.22 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.005634 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927 -10.042411 -10.042411 52.526441 34.983388 39.069919 83.526016 -10.042411 0 928 -10.042411 -10.042411 52.526441 34.983388 39.069919 83.526016 -10.042411 0 Loop time of 1.59928 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 = -10.042411158 -10.042411158 -10.042411158 Force two-norm initial, final = 0.320975 0.320975 Force max component initial, final = 0.219271 0.219271 Final line search alpha, max atom move = 8.69861e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5234 | 1.5234 | 1.5234 | 0.0 | 95.26 Neigh | 0.003612 | 0.003612 | 0.003612 | 0.0 | 0.23 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.04828 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928 -10.041387 -10.041387 54.662759 35.492685 38.435644 90.059948 -10.041387 0 929 -10.041387 -10.041387 54.662759 35.492685 38.435644 90.059948 -10.041387 0 Loop time of 1.57862 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 = -10.0413868337 -10.0413868337 -10.0413868337 Force two-norm initial, final = 0.331189 0.331189 Force max component initial, final = 0.236423 0.236423 Final line search alpha, max atom move = 8.06752e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5057 | 1.5057 | 1.5057 | 0.0 | 95.38 Neigh | 0.04464 | 0.04464 | 0.04464 | 0.0 | 2.83 Comm | 0.0024555 | 0.0024555 | 0.0024555 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929 -10.037281 -10.037281 63.125802 34.623653 38.876316 115.87744 -10.037281 0 930 -10.037281 -10.037281 63.125802 34.623653 38.876316 115.87744 -10.037281 0 Loop time of 1.65244 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 = -10.0372805332 -10.0372805332 -10.0372805332 Force two-norm initial, final = 0.377059 0.377059 Force max component initial, final = 0.304199 0.304199 Final line search alpha, max atom move = 6.27008e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5427 | 1.5427 | 1.5427 | 0.0 | 93.36 Neigh | 0.040452 | 0.040452 | 0.040452 | 0.0 | 2.45 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04646 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930 -10.032846 -10.032846 72.091798 33.216704 39.470287 143.5884 -10.032846 0 931 -10.032846 -10.032846 72.091798 33.216704 39.470287 143.5884 -10.032846 0 Loop time of 1.65087 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0328457607 -10.0328457607 -10.0328457607 Force two-norm initial, final = 0.433098 0.433098 Force max component initial, final = 0.376945 0.376945 Final line search alpha, max atom move = 5.06002e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5394 | 1.5394 | 1.5394 | 0.0 | 93.25 Neigh | 0.004544 | 0.004544 | 0.004544 | 0.0 | 0.28 Comm | 0.023161 | 0.023161 | 0.023161 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.00 Other | | 0.08371 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931 -10.028416 -10.028416 81.02887 31.355294 40.081123 171.65019 -10.028416 0 932 -10.028416 -10.028416 81.02887 31.355294 40.081123 171.65019 -10.028416 0 Loop time of 1.59418 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 = -10.0284163744 -10.0284163744 -10.0284163744 Force two-norm initial, final = 0.494597 0.494597 Force max component initial, final = 0.450612 0.450612 Final line search alpha, max atom move = 4.2328e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5051 | 1.5051 | 1.5051 | 0.0 | 94.41 Neigh | 0.024084 | 0.024084 | 0.024084 | 0.0 | 1.51 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04217 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932 -10.024269 -10.024269 89.423333 29.216578 40.656738 198.39668 -10.024269 0 933 -10.024269 -10.024269 89.423333 29.216578 40.656738 198.39668 -10.024269 0 Loop time of 1.62292 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 = -10.0242688104 -10.0242688104 -10.0242688104 Force two-norm initial, final = 0.556253 0.556253 Force max component initial, final = 0.520826 0.520826 Final line search alpha, max atom move = 3.66216e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5374 | 1.5374 | 1.5374 | 0.0 | 94.73 Neigh | 0.003686 | 0.003686 | 0.003686 | 0.0 | 0.23 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.06281 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933 -10.020547 -10.020547 96.858253 27.110818 41.20575 222.25819 -10.020547 0 934 -10.020547 -10.020547 96.858253 27.110818 41.20575 222.25819 -10.020547 0 Loop time of 1.65741 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 = -10.0205470926 -10.0205470926 -10.0205470926 Force two-norm initial, final = 0.613104 0.613104 Force max component initial, final = 0.583467 0.583467 Final line search alpha, max atom move = 3.26899e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 95.80 Neigh | 0.04516 | 0.04516 | 0.04516 | 0.0 | 2.72 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.005524 | | | 0.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68382 ave 68382 max 68382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68382 Ave neighs/atom = 589.5 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 : 934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934 -10.017545 -10.017545 102.82395 25.198231 41.690354 241.58326 -10.017545 0 935 -10.017545 -10.017545 102.82395 25.198231 41.690354 241.58326 -10.017545 0 Loop time of 1.65375 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 = -10.0175445381 -10.0175445381 -10.0175445381 Force two-norm initial, final = 0.660098 0.660098 Force max component initial, final = 0.634199 0.634199 Final line search alpha, max atom move = 1.50375e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5804 | 1.5804 | 1.5804 | 0.0 | 95.56 Neigh | 0.0037818 | 0.0037818 | 0.0037818 | 0.0 | 0.23 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.04654 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935 -10.015541 -10.015541 106.86789 23.789002 42.012982 254.80169 -10.015541 0 936 -10.015541 -10.015541 106.86789 23.789002 42.012982 254.80169 -10.015541 0 Loop time of 1.71683 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 = -10.01554108 -10.01554108 -10.01554108 Force two-norm initial, final = 0.692623 0.692623 Force max component initial, final = 0.668899 0.668899 Final line search alpha, max atom move = 1.42574e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6477 | 1.6477 | 1.6477 | 0.0 | 95.98 Neigh | 0.040527 | 0.040527 | 0.040527 | 0.0 | 2.36 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.005696 | | | 0.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936 -10.014604 -10.014604 108.7697 23.081915 42.165243 261.06195 -10.014604 0 937 -10.014604 -10.014604 108.7697 23.081915 42.165243 261.06195 -10.014604 0 Loop time of 1.69618 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0146042893 -10.0146042893 -10.0146042893 Force two-norm initial, final = 0.708122 0.708122 Force max component initial, final = 0.685334 0.685334 Final line search alpha, max atom move = 1.39155e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.605 | 1.605 | 1.605 | 0.0 | 94.62 Neigh | 0.040998 | 0.040998 | 0.040998 | 0.0 | 2.42 Comm | 0.0028038 | 0.0028038 | 0.0028038 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.04732 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937 -10.014824 -10.014824 108.37958 23.144817 42.130834 259.8631 -10.014824 0 938 -10.014824 -10.014824 108.37958 23.144817 42.130834 259.8631 -10.014824 0 Loop time of 1.67702 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 = -10.0148243138 -10.0148243138 -10.0148243138 Force two-norm initial, final = 0.705129 0.705129 Force max component initial, final = 0.682186 0.682186 Final line search alpha, max atom move = 1.39797e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6281 | 1.6281 | 1.6281 | 0.0 | 97.08 Neigh | 0.0037758 | 0.0037758 | 0.0037758 | 0.0 | 0.23 Comm | 0.0025434 | 0.0025434 | 0.0025434 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.04257 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938 -10.016188 -10.016188 105.72275 23.988476 41.927682 251.25209 -10.016188 0 939 -10.016188 -10.016188 105.72275 23.988476 41.927682 251.25209 -10.016188 0 Loop time of 1.79301 on 1 procs for 1 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 = -10.0161880648 -10.0161880648 -10.0161880648 Force two-norm initial, final = 0.68381 0.68381 Force max component initial, final = 0.659581 0.659581 Final line search alpha, max atom move = 1.44588e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7021 | 1.7021 | 1.7021 | 0.0 | 94.93 Neigh | 0.040553 | 0.040553 | 0.040553 | 0.0 | 2.26 Comm | 0.023007 | 0.023007 | 0.023007 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Other | | 0.02724 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939 -10.018559 -10.018559 101.01286 25.542824 41.554926 235.94084 -10.018559 0 940 -10.018559 -10.018559 101.01286 25.542824 41.554926 235.94084 -10.018559 0 Loop time of 1.69701 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0185594471 -10.0185594471 -10.0185594471 Force two-norm initial, final = 0.646231 0.646231 Force max component initial, final = 0.619386 0.619386 Final line search alpha, max atom move = 1.53971e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 94.98 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 1.42 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.04234 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940 -10.021749 -10.021749 94.587344 27.573294 41.095589 215.09315 -10.021749 0 941 -10.021749 -10.021749 94.587344 27.573294 41.095589 215.09315 -10.021749 0 Loop time of 1.58154 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 = -10.0217490818 -10.0217490818 -10.0217490818 Force two-norm initial, final = 0.59584 0.59584 Force max component initial, final = 0.564657 0.564657 Final line search alpha, max atom move = 3.37789e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5081 | 1.5081 | 1.5081 | 0.0 | 95.36 Neigh | 0.0037408 | 0.0037408 | 0.0037408 | 0.0 | 0.24 Comm | 0.043176 | 0.043176 | 0.043176 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.02642 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941 -10.025613 -10.025613 86.812269 29.71928 40.540863 190.17666 -10.025613 0 942 -10.025613 -10.025613 86.812269 29.71928 40.540863 190.17666 -10.025613 0 Loop time of 1.67216 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 = -10.0256133789 -10.0256133789 -10.0256133789 Force two-norm initial, final = 0.536999 0.536999 Force max component initial, final = 0.499247 0.499247 Final line search alpha, max atom move = 3.82045e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 94.61 Neigh | 0.0037508 | 0.0037508 | 0.0037508 | 0.0 | 0.22 Comm | 0.043463 | 0.043463 | 0.043463 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.04294 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942 -10.029882 -10.029882 78.18883 31.793542 39.934977 162.83797 -10.029882 0 943 -10.029882 -10.029882 78.18883 31.793542 39.934977 162.83797 -10.029882 0 Loop time of 1.62776 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 = -10.0298824741 -10.0298824741 -10.0298824741 Force two-norm initial, final = 0.474804 0.474804 Force max component initial, final = 0.427478 0.427478 Final line search alpha, max atom move = 4.46186e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5529 | 1.5529 | 1.5529 | 0.0 | 95.40 Neigh | 0.025522 | 0.025522 | 0.025522 | 0.0 | 1.57 Comm | 0.043389 | 0.043389 | 0.043389 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.00 Other | | 0.005855 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943 -10.034168 -10.034168 69.321623 33.625607 39.460307 134.87896 -10.034168 0 944 -10.034168 -10.034168 69.321623 33.625607 39.460307 134.87896 -10.034168 0 Loop time of 1.58564 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 = -10.0341676703 -10.0341676703 -10.0341676703 Force two-norm initial, final = 0.414976 0.414976 Force max component initial, final = 0.354081 0.354081 Final line search alpha, max atom move = 5.38676e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 95.57 Neigh | 0.040506 | 0.040506 | 0.040506 | 0.0 | 2.55 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.005469 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944 -10.038446 -10.038446 60.525055 34.904399 38.946908 107.72386 -10.038446 0 945 -10.038446 -10.038446 60.525055 34.904399 38.946908 107.72386 -10.038446 0 Loop time of 1.6561 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0384463534 -10.0384463534 -10.0384463534 Force two-norm initial, final = 0.361968 0.361968 Force max component initial, final = 0.282794 0.282794 Final line search alpha, max atom move = 6.74465e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.624 | 1.624 | 1.624 | 0.0 | 98.06 Neigh | 0.0037217 | 0.0037217 | 0.0037217 | 0.0 | 0.22 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.005432 | | | 0.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945 -10.042337 -10.042337 52.35543 35.729621 38.574723 82.761947 -10.042337 0 946 -10.042337 -10.042337 52.35543 35.729621 38.574723 82.761947 -10.042337 0 Loop time of 1.58273 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 = -10.042337387 -10.042337387 -10.042337387 Force two-norm initial, final = 0.320028 0.320028 Force max component initial, final = 0.217265 0.217265 Final line search alpha, max atom move = 8.77892e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5506 | 1.5506 | 1.5506 | 0.0 | 97.97 Neigh | 0.0038574 | 0.0038574 | 0.0038574 | 0.0 | 0.24 Comm | 0.0024486 | 0.0024486 | 0.0024486 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946 -10.045839 -10.045839 45.034873 35.978165 38.319176 60.807279 -10.045839 0 947 -10.045839 -10.045839 45.034873 35.978165 38.319176 60.807279 -10.045839 0 Loop time of 1.58078 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 = -10.0458386288 -10.0458386288 -10.0458386288 Force two-norm initial, final = 0.290605 0.290605 Force max component initial, final = 0.15963 0.15963 Final line search alpha, max atom move = 1.19486e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5485 | 1.5485 | 1.5485 | 0.0 | 97.96 Neigh | 0.0036471 | 0.0036471 | 0.0036471 | 0.0 | 0.23 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.005478 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947 -10.048861 -10.048861 38.798057 35.588869 38.198842 42.60646 -10.048861 0 948 -10.048861 -10.048861 38.798057 35.588869 38.198842 42.60646 -10.048861 0 Loop time of 1.78821 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 = -10.0488607006 -10.0488607006 -10.0488607006 Force two-norm initial, final = 0.273053 0.273053 Force max component initial, final = 0.111849 0.111849 Final line search alpha, max atom move = 8.52641e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6782 | 1.6782 | 1.6782 | 0.0 | 93.85 Neigh | 0.024096 | 0.024096 | 0.024096 | 0.0 | 1.35 Comm | 0.022953 | 0.022953 | 0.022953 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Other | | 0.06286 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948 -10.051045 -10.051045 34.027971 35.08187 38.369895 28.632148 -10.051045 0 949 -10.051045 -10.051045 34.027971 35.08187 38.369895 28.632148 -10.051045 0 Loop time of 1.67159 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 = -10.0510445055 -10.0510445055 -10.0510445055 Force two-norm initial, final = 0.265042 0.265042 Force max component initial, final = 0.100728 0.100728 Final line search alpha, max atom move = 9.46784e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5862 | 1.5862 | 1.5862 | 0.0 | 94.89 Neigh | 0.040413 | 0.040413 | 0.040413 | 0.0 | 2.42 Comm | 0.0024455 | 0.0024455 | 0.0024455 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.04242 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949 -10.052546 -10.052546 30.658925 34.236326 38.873096 18.867355 -10.052546 0 950 -10.052546 -10.052546 30.658925 34.236326 38.873096 18.867355 -10.052546 0 Loop time of 1.62747 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 = -10.0525459632 -10.0525459632 -10.0525459632 Force two-norm initial, final = 0.262443 0.262443 Force max component initial, final = 0.102049 0.102049 Final line search alpha, max atom move = 9.34528e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5381 | 1.5381 | 1.5381 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.06678 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950 -10.053499 -10.053499 28.588941 33.154253 39.546092 13.066478 -10.053499 0 951 -10.053499 -10.053499 28.588941 33.154253 39.546092 13.066478 -10.053499 0 Loop time of 1.7452 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 = -10.0534993216 -10.0534993216 -10.0534993216 Force two-norm initial, final = 0.261997 0.261997 Force max component initial, final = 0.103815 0.103815 Final line search alpha, max atom move = 9.18625e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6792 | 1.6792 | 1.6792 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043058 | 0.043058 | 0.043058 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.02284 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951 -10.053793 -10.053793 27.855597 31.969493 40.512988 11.08431 -10.053793 0 952 -10.053793 -10.053793 27.855597 31.969493 40.512988 11.08431 -10.053793 0 Loop time of 1.58712 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 = -10.0537932121 -10.0537932121 -10.0537932121 Force two-norm initial, final = 0.262179 0.262179 Force max component initial, final = 0.106354 0.106354 Final line search alpha, max atom move = 1.7934e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5382 | 1.5382 | 1.5382 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Other | | 0.02606 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952 -10.053531 -10.053531 28.291819 30.793299 41.702772 12.379387 -10.053531 0 953 -10.053531 -10.053531 28.291819 30.793299 41.702772 12.379387 -10.053531 0 Loop time of 1.55885 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 = -10.0535307074 -10.0535307074 -10.0535307074 Force two-norm initial, final = 0.262402 0.262402 Force max component initial, final = 0.109477 0.109477 Final line search alpha, max atom move = 1.74223e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5104 | 1.5104 | 1.5104 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953 -10.052914 -10.052914 29.620678 29.528809 43.069459 16.263766 -10.052914 0 954 -10.052914 -10.052914 29.620678 29.528809 43.069459 16.263766 -10.052914 0 Loop time of 1.65187 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 = -10.0529139484 -10.0529139484 -10.0529139484 Force two-norm initial, final = 0.262849 0.262849 Force max component initial, final = 0.113065 0.113065 Final line search alpha, max atom move = 1.68695e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5827 | 1.5827 | 1.5827 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021667 | 0.0021667 | 0.0021667 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.0669 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954 -10.051959 -10.051959 31.679889 28.221322 44.595853 22.222492 -10.051959 0 955 -10.051959 -10.051959 31.679889 28.221322 44.595853 22.222492 -10.051959 0 Loop time of 1.58173 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 = -10.0519594105 -10.0519594105 -10.0519594105 Force two-norm initial, final = 0.264324 0.264324 Force max component initial, final = 0.117072 0.117072 Final line search alpha, max atom move = 1.62921e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5574 | 1.5574 | 1.5574 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.005523 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955 -10.050814 -10.050814 34.189765 26.9363 46.146492 29.486502 -10.050814 0 956 -10.050814 -10.050814 34.189765 26.9363 46.146492 29.486502 -10.050814 0 Loop time of 1.53263 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 = -10.0508136238 -10.0508136238 -10.0508136238 Force two-norm initial, final = 0.267383 0.267383 Force max component initial, final = 0.121143 0.121143 Final line search alpha, max atom move = 1.57446e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 92.86 Neigh | 0.040338 | 0.040338 | 0.040338 | 0.0 | 2.63 Comm | 0.022741 | 0.022741 | 0.022741 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04629 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956 -10.049561 -10.049561 36.90881 25.697791 47.690585 37.338052 -10.049561 0 957 -10.049561 -10.049561 36.90881 25.697791 47.690585 37.338052 -10.049561 0 Loop time of 1.52876 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 = -10.049561358 -10.049561358 -10.049561358 Force two-norm initial, final = 0.272284 0.272284 Force max component initial, final = 0.125196 0.125196 Final line search alpha, max atom move = 1.52349e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4966 | 1.4966 | 1.4966 | 0.0 | 97.90 Neigh | 0.0036993 | 0.0036993 | 0.0036993 | 0.0 | 0.24 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.005534 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957 -10.048383 -10.048383 39.524278 24.566065 49.130812 44.875958 -10.048383 0 958 -10.048383 -10.048383 39.524278 24.566065 49.130812 44.875958 -10.048383 0 Loop time of 1.50486 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 = -10.0483830132 -10.0483830132 -10.0483830132 Force two-norm initial, final = 0.27845 0.27845 Force max component initial, final = 0.128977 0.128977 Final line search alpha, max atom move = 1.47883e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 97.89 Neigh | 0.003648 | 0.003648 | 0.003648 | 0.0 | 0.24 Comm | 0.0023394 | 0.0023394 | 0.0023394 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.0257 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958 -10.047353 -10.047353 41.816691 23.616577 50.326642 51.506854 -10.047353 0 959 -10.047353 -10.047353 41.816691 23.616577 50.326642 51.506854 -10.047353 0 Loop time of 1.52001 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 = -10.0473532014 -10.0473532014 -10.0473532014 Force two-norm initial, final = 0.284964 0.284964 Force max component initial, final = 0.135215 0.135215 Final line search alpha, max atom move = 1.41061e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.427 | 1.427 | 1.427 | 0.0 | 93.88 Neigh | 0.04445 | 0.04445 | 0.04445 | 0.0 | 2.92 Comm | 0.0023575 | 0.0023575 | 0.0023575 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959 -10.046512 -10.046512 43.616795 22.919517 51.314437 56.616431 -10.046512 0 960 -10.046512 -10.046512 43.616795 22.919517 51.314437 56.616431 -10.046512 0 Loop time of 1.52438 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 = -10.046511728 -10.046511728 -10.046511728 Force two-norm initial, final = 0.290765 0.290765 Force max component initial, final = 0.148628 0.148628 Final line search alpha, max atom move = 1.2833e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 90.69 Neigh | 0.040404 | 0.040404 | 0.040404 | 0.0 | 2.65 Comm | 0.002413 | 0.002413 | 0.002413 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.09903 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960 -10.046091 -10.046091 44.642041 22.499247 51.828583 59.598293 -10.046091 0 961 -10.046091 -10.046091 44.642041 22.499247 51.828583 59.598293 -10.046091 0 Loop time of 1.52561 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 = -10.0460914138 -10.0460914138 -10.0460914138 Force two-norm initial, final = 0.294285 0.294285 Force max component initial, final = 0.156456 0.156456 Final line search alpha, max atom move = 1.2191e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 95.21 Neigh | 0.044448 | 0.044448 | 0.044448 | 0.0 | 2.91 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.005657 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961 -10.046018 -10.046018 44.885421 22.279812 51.991603 60.384848 -10.046018 0 962 -10.046018 -10.046018 44.885421 22.279812 51.991603 60.384848 -10.046018 0 Loop time of 1.50687 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 = -10.0460181123 -10.0460181123 -10.0460181123 Force two-norm initial, final = 0.29522 0.29522 Force max component initial, final = 0.158521 0.158521 Final line search alpha, max atom move = 1.20322e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 96.78 Neigh | 0.0037148 | 0.0037148 | 0.0037148 | 0.0 | 0.25 Comm | 0.002507 | 0.002507 | 0.002507 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.0422 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962 -10.046344 -10.046344 44.290628 22.4301 51.666765 58.775021 -10.046344 0 963 -10.046344 -10.046344 44.290628 22.4301 51.666765 58.775021 -10.046344 0 Loop time of 1.52839 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 = -10.0463436673 -10.0463436673 -10.0463436673 Force two-norm initial, final = 0.293129 0.293129 Force max component initial, final = 0.154295 0.154295 Final line search alpha, max atom move = 1.23617e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 94.17 Neigh | 0.003659 | 0.003659 | 0.003659 | 0.0 | 0.24 Comm | 0.043193 | 0.043193 | 0.043193 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.04218 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963 -10.046945 -10.046945 42.982563 22.956991 50.978075 55.012622 -10.046945 0 964 -10.046945 -10.046945 42.982563 22.956991 50.978075 55.012622 -10.046945 0 Loop time of 1.5296 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 = -10.0469450687 -10.0469450687 -10.0469450687 Force two-norm initial, final = 0.288675 0.288675 Force max component initial, final = 0.144418 0.144418 Final line search alpha, max atom move = 1.32072e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.465 | 1.465 | 1.465 | 0.0 | 95.77 Neigh | 0.040279 | 0.040279 | 0.040279 | 0.0 | 2.63 Comm | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.02181 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964 -10.04787 -10.04787 41.001766 23.72524 49.943163 49.336893 -10.04787 0 965 -10.04787 -10.04787 41.001766 23.72524 49.943163 49.336893 -10.04787 0 Loop time of 1.51189 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 = -10.0478698248 -10.0478698248 -10.0478698248 Force two-norm initial, final = 0.282517 0.282517 Force max component initial, final = 0.13111 0.13111 Final line search alpha, max atom move = 1.45477e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 95.20 Neigh | 0.003587 | 0.003587 | 0.003587 | 0.0 | 0.24 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965 -10.049016 -10.049016 38.542404 24.712212 48.648242 42.266758 -10.049016 0 966 -10.049016 -10.049016 38.542404 24.712212 48.648242 42.266758 -10.049016 0 Loop time of 1.53421 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 = -10.0490157318 -10.0490157318 -10.0490157318 Force two-norm initial, final = 0.275893 0.275893 Force max component initial, final = 0.12771 0.12771 Final line search alpha, max atom move = 1.4935e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4 | 1.4 | 1.4 | 0.0 | 91.25 Neigh | 0.044541 | 0.044541 | 0.044541 | 0.0 | 2.90 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.04641 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68558 ave 68558 max 68558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68558 Ave neighs/atom = 591.017 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 : 966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966 -10.050315 -10.050315 35.803002 25.78384 47.158837 34.466327 -10.050315 0 967 -10.050315 -10.050315 35.803002 25.78384 47.158837 34.466327 -10.050315 0 Loop time of 1.52641 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 = -10.0503154037 -10.0503154037 -10.0503154037 Force two-norm initial, final = 0.269934 0.269934 Force max component initial, final = 0.1238 0.1238 Final line search alpha, max atom move = 1.54067e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4578 | 1.4578 | 1.4578 | 0.0 | 95.50 Neigh | 0.040412 | 0.040412 | 0.040412 | 0.0 | 2.65 Comm | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967 -10.051594 -10.051594 33.084187 27.049631 45.50084 26.702089 -10.051594 0 968 -10.051594 -10.051594 33.084187 27.049631 45.50084 26.702089 -10.051594 0 Loop time of 1.53379 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 = -10.0515942566 -10.0515942566 -10.0515942566 Force two-norm initial, final = 0.265531 0.265531 Force max component initial, final = 0.119448 0.119448 Final line search alpha, max atom move = 1.59681e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4815 | 1.4815 | 1.4815 | 0.0 | 96.59 Neigh | 0.02409 | 0.02409 | 0.02409 | 0.0 | 1.57 Comm | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968 -10.05271 -10.05271 30.671608 28.321189 43.946587 19.747047 -10.05271 0 969 -10.05271 -10.05271 30.671608 28.321189 43.946587 19.747047 -10.05271 0 Loop time of 1.48388 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 = -10.0527095912 -10.0527095912 -10.0527095912 Force two-norm initial, final = 0.263054 0.263054 Force max component initial, final = 0.115368 0.115368 Final line search alpha, max atom move = 1.65328e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969 -10.053577 -10.053577 28.805207 29.622697 42.462641 14.330281 -10.053577 0 970 -10.053577 -10.053577 28.805207 29.622697 42.462641 14.330281 -10.053577 0 Loop time of 1.48375 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 = -10.0535765543 -10.0535765543 -10.0535765543 Force two-norm initial, final = 0.262035 0.262035 Force max component initial, final = 0.111472 0.111472 Final line search alpha, max atom move = 1.71106e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4352 | 1.4352 | 1.4352 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.0463 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970 -10.054012 -10.054012 27.788255 30.968598 41.152939 11.24323 -10.054012 0 971 -10.054012 -10.054012 27.788255 30.968598 41.152939 11.24323 -10.054012 0 Loop time of 1.51367 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 = -10.0540116401 -10.0540116401 -10.0540116401 Force two-norm initial, final = 0.261871 0.261871 Force max component initial, final = 0.108034 0.108034 Final line search alpha, max atom move = 1.76551e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4856 | 1.4856 | 1.4856 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.005499 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9281 ave 9281 max 9281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971 -10.054042 -10.054042 27.742254 32.235274 40.028278 10.96321 -10.054042 0 972 -10.054042 -10.054042 27.742254 32.235274 40.028278 10.96321 -10.054042 0 Loop time of 1.49214 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 = -10.0540424218 -10.0540424218 -10.0540424218 Force two-norm initial, final = 0.261763 0.261763 Force max component initial, final = 0.105081 0.105081 Final line search alpha, max atom move = 1.81512e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021431 | 0.0021431 | 0.0021431 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972 -10.053474 -10.053474 28.928902 33.482482 39.21071 14.093513 -10.053474 0 973 -10.053474 -10.053474 28.928902 33.482482 39.21071 14.093513 -10.053474 0 Loop time of 1.55709 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 = -10.0534741485 -10.0534741485 -10.0534741485 Force two-norm initial, final = 0.261785 0.261785 Force max component initial, final = 0.102935 0.102935 Final line search alpha, max atom move = 9.26482e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022635 | 0.0022635 | 0.0022635 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02613 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973 -10.05233 -10.05233 31.40734 34.515947 38.569316 21.136759 -10.05233 0 974 -10.05233 -10.05233 31.40734 34.515947 38.569316 21.136759 -10.05233 0 Loop time of 1.55489 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 = -10.0523300076 -10.0523300076 -10.0523300076 Force two-norm initial, final = 0.262609 0.262609 Force max component initial, final = 0.101251 0.101251 Final line search alpha, max atom move = 9.41889e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.06269 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974 -10.05055 -10.05055 35.256767 35.323767 38.237705 32.208829 -10.05055 0 975 -10.05055 -10.05055 35.256767 35.323767 38.237705 32.208829 -10.05055 0 Loop time of 1.60326 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 = -10.0505500667 -10.0505500667 -10.0505500667 Force two-norm initial, final = 0.266548 0.266548 Force max component initial, final = 0.100381 0.100381 Final line search alpha, max atom move = 9.50057e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5098 | 1.5098 | 1.5098 | 0.0 | 94.17 Neigh | 0.044362 | 0.044362 | 0.044362 | 0.0 | 2.77 Comm | 0.0025365 | 0.0025365 | 0.0025365 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975 -10.04815 -10.04815 40.449264 35.767878 38.085598 47.494315 -10.04815 0 976 -10.04815 -10.04815 40.449264 35.767878 38.085598 47.494315 -10.04815 0 Loop time of 1.55778 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 = -10.0481503415 -10.0481503415 -10.0481503415 Force two-norm initial, final = 0.276896 0.276896 Force max component initial, final = 0.124681 0.124681 Final line search alpha, max atom move = 1.52978e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4319 | 1.4319 | 1.4319 | 0.0 | 91.92 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.23 Comm | 0.0024393 | 0.0024393 | 0.0024393 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016367 | 0.016367 | 0.016367 | 0.0 | 1.05 Other | | 0.1035 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976 -10.045066 -10.045066 46.964727 35.879993 38.154342 66.859846 -10.045066 0 977 -10.045066 -10.045066 46.964727 35.879993 38.154342 66.859846 -10.045066 0 Loop time of 1.53354 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 = -10.0450655685 -10.0450655685 -10.0450655685 Force two-norm initial, final = 0.297552 0.297552 Force max component initial, final = 0.175519 0.175519 Final line search alpha, max atom move = 1.08669e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 92.58 Neigh | 0.003674 | 0.003674 | 0.003674 | 0.0 | 0.24 Comm | 0.043276 | 0.043276 | 0.043276 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.06677 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977 -10.041429 -10.041429 54.575018 35.500202 38.43174 89.793112 -10.041429 0 978 -10.041429 -10.041429 54.575018 35.500202 38.43174 89.793112 -10.041429 0 Loop time of 1.52376 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 = -10.0414288223 -10.0414288223 -10.0414288223 Force two-norm initial, final = 0.330757 0.330757 Force max component initial, final = 0.235723 0.235723 Final line search alpha, max atom move = 8.09149e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4141 | 1.4141 | 1.4141 | 0.0 | 92.80 Neigh | 0.040356 | 0.040356 | 0.040356 | 0.0 | 2.65 Comm | 0.043403 | 0.043403 | 0.043403 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 -10.040503 -10.040503 56.498649 35.969609 37.842728 95.68361 -10.040503 0 979 -10.040503 -10.040503 56.498649 35.969609 37.842728 95.68361 -10.040503 0 Loop time of 1.52982 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 = -10.0405027894 -10.0405027894 -10.0405027894 Force two-norm initial, final = 0.340454 0.340454 Force max component initial, final = 0.251186 0.251186 Final line search alpha, max atom move = 7.59336e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4773 | 1.4773 | 1.4773 | 0.0 | 96.57 Neigh | 0.0036988 | 0.0036988 | 0.0036988 | 0.0 | 0.24 Comm | 0.0024495 | 0.0024495 | 0.0024495 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.04633 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979 -10.036144 -10.036144 65.448997 35.143393 38.171068 123.03253 -10.036144 0 980 -10.036144 -10.036144 65.448997 35.143393 38.171068 123.03253 -10.036144 0 Loop time of 1.53427 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 = -10.0361435837 -10.0361435837 -10.0361435837 Force two-norm initial, final = 0.390892 0.390892 Force max component initial, final = 0.322982 0.322982 Final line search alpha, max atom move = 5.90543e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 96.84 Neigh | 0.02004 | 0.02004 | 0.02004 | 0.0 | 1.31 Comm | 0.0024886 | 0.0024886 | 0.0024886 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980 -10.03153 -10.03153 74.842261 33.673518 38.56503 152.28824 -10.03153 0 981 -10.03153 -10.03153 74.842261 33.673518 38.56503 152.28824 -10.03153 0 Loop time of 1.53478 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 = -10.0315298529 -10.0315298529 -10.0315298529 Force two-norm initial, final = 0.451577 0.451577 Force max component initial, final = 0.399783 0.399783 Final line search alpha, max atom move = 4.77095e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4659 | 1.4659 | 1.4659 | 0.0 | 95.51 Neigh | 0.040415 | 0.040415 | 0.040415 | 0.0 | 2.63 Comm | 0.022865 | 0.022865 | 0.022865 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Other | | 0.005514 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981 -10.026867 -10.026867 84.236568 31.757563 39.059426 181.89272 -10.026867 0 982 -10.026867 -10.026867 84.236568 31.757563 39.059426 181.89272 -10.026867 0 Loop time of 1.52809 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 = -10.0268671054 -10.0268671054 -10.0268671054 Force two-norm initial, final = 0.517738 0.517738 Force max component initial, final = 0.4775 0.4775 Final line search alpha, max atom move = 3.99444e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 94.17 Neigh | 0.0036752 | 0.0036752 | 0.0036752 | 0.0 | 0.24 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.06254 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982 -10.022469 -10.022469 93.080103 29.559425 39.521943 210.15894 -10.022469 0 983 -10.022469 -10.022469 93.080103 29.559425 39.521943 210.15894 -10.022469 0 Loop time of 1.52807 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 = -10.0224691253 -10.0224691253 -10.0224691253 Force two-norm initial, final = 0.583887 0.583887 Force max component initial, final = 0.551704 0.551704 Final line search alpha, max atom move = 3.45719e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 95.77 Neigh | 0.040285 | 0.040285 | 0.040285 | 0.0 | 2.64 Comm | 0.0024419 | 0.0024419 | 0.0024419 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02183 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983 -10.018521 -10.018521 100.91376 27.364824 39.982923 235.39353 -10.018521 0 984 -10.018521 -10.018521 100.91376 27.364824 39.982923 235.39353 -10.018521 0 Loop time of 1.5808 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 = -10.0185210836 -10.0185210836 -10.0185210836 Force two-norm initial, final = 0.644724 0.644724 Force max component initial, final = 0.617949 0.617949 Final line search alpha, max atom move = 1.54329e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5077 | 1.5077 | 1.5077 | 0.0 | 95.38 Neigh | 0.0037279 | 0.0037279 | 0.0037279 | 0.0 | 0.24 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.04644 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68414 ave 68414 max 68414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68414 Ave neighs/atom = 589.776 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 : 984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984 -10.015397 -10.015397 107.15574 25.383966 40.337922 255.74533 -10.015397 0 985 -10.015397 -10.015397 107.15574 25.383966 40.337922 255.74533 -10.015397 0 Loop time of 1.60362 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 = -10.0153966195 -10.0153966195 -10.0153966195 Force two-norm initial, final = 0.694675 0.694675 Force max component initial, final = 0.671377 0.671377 Final line search alpha, max atom move = 1.42048e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5549 | 1.5549 | 1.5549 | 0.0 | 96.96 Neigh | 0.019952 | 0.019952 | 0.019952 | 0.0 | 1.24 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Other | | 0.005749 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985 -10.013276 -10.013276 111.41958 23.853658 40.621472 269.7836 -10.013276 0 986 -10.013276 -10.013276 111.41958 23.853658 40.621472 269.7836 -10.013276 0 Loop time of 1.60629 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 = -10.0132760518 -10.0132760518 -10.0132760518 Force two-norm initial, final = 0.729511 0.729511 Force max component initial, final = 0.708229 0.708229 Final line search alpha, max atom move = 1.34656e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.594 | 1.594 | 1.594 | 0.0 | 99.24 Neigh | 0.0036809 | 0.0036809 | 0.0036809 | 0.0 | 0.23 Comm | 0.0026245 | 0.0026245 | 0.0026245 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.005864 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986 -10.012277 -10.012277 113.43922 23.126164 40.738517 276.45297 -10.012277 0 987 -10.012277 -10.012277 113.43922 23.126164 40.738517 276.45297 -10.012277 0 Loop time of 1.60391 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 = -10.0122770294 -10.0122770294 -10.0122770294 Force two-norm initial, final = 0.746156 0.746156 Force max component initial, final = 0.725738 0.725738 Final line search alpha, max atom move = 1.31408e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4894 | 1.4894 | 1.4894 | 0.0 | 92.86 Neigh | 0.00385 | 0.00385 | 0.00385 | 0.0 | 0.24 Comm | 0.023005 | 0.023005 | 0.023005 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Other | | 0.08753 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987 -10.012473 -10.012473 113.07318 23.196794 40.728665 275.29408 -10.012473 0 988 -10.012473 -10.012473 113.07318 23.196794 40.728665 275.29408 -10.012473 0 Loop time of 1.59798 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 = -10.012473166 -10.012473166 -10.012473166 Force two-norm initial, final = 0.743251 0.743251 Force max component initial, final = 0.722695 0.722695 Final line search alpha, max atom move = 1.31961e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 95.67 Neigh | 0.040516 | 0.040516 | 0.040516 | 0.0 | 2.54 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005686 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988 -10.013892 -10.013892 110.31533 24.043046 40.555407 266.34754 -10.013892 0 989 -10.013892 -10.013892 110.31533 24.043046 40.555407 266.34754 -10.013892 0 Loop time of 1.60344 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 = -10.0138918724 -10.0138918724 -10.0138918724 Force two-norm initial, final = 0.720913 0.720913 Force max component initial, final = 0.699209 0.699209 Final line search alpha, max atom move = 1.36393e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5343 | 1.5343 | 1.5343 | 0.0 | 95.69 Neigh | 0.040398 | 0.040398 | 0.040398 | 0.0 | 2.52 Comm | 0.0025098 | 0.0025098 | 0.0025098 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.02613 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68422 ave 68422 max 68422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68422 Ave neighs/atom = 589.845 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 : 989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989 -10.016294 -10.016294 105.46148 25.737652 40.330353 250.31643 -10.016294 0 990 -10.016294 -10.016294 105.46148 25.737652 40.330353 250.31643 -10.016294 0 Loop time of 1.60468 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 = -10.0162936025 -10.0162936025 -10.0162936025 Force two-norm initial, final = 0.681264 0.681264 Force max component initial, final = 0.657125 0.657125 Final line search alpha, max atom move = 1.45128e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 96.95 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 2.52 Comm | 0.0025449 | 0.0025449 | 0.0025449 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.005836 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990 -10.019679 -10.019679 98.710718 27.809804 39.937014 228.38534 -10.019679 0 991 -10.019679 -10.019679 98.710718 27.809804 39.937014 228.38534 -10.019679 0 Loop time of 1.60363 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 = -10.0196793332 -10.0196793332 -10.0196793332 Force two-norm initial, final = 0.627665 0.627665 Force max component initial, final = 0.599552 0.599552 Final line search alpha, max atom move = 1.59065e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5754 | 1.5754 | 1.5754 | 0.0 | 98.24 Neigh | 0.003674 | 0.003674 | 0.003674 | 0.0 | 0.23 Comm | 0.0025048 | 0.0025048 | 0.0025048 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.02202 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991 -10.023777 -10.023777 90.536387 30.041302 39.470632 202.09723 -10.023777 0 992 -10.023777 -10.023777 90.536387 30.041302 39.470632 202.09723 -10.023777 0 Loop time of 1.50736 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 = -10.0237766634 -10.0237766634 -10.0237766634 Force two-norm initial, final = 0.56475 0.56475 Force max component initial, final = 0.530541 0.530541 Final line search alpha, max atom move = 3.5951e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 95.45 Neigh | 0.0037971 | 0.0037971 | 0.0037971 | 0.0 | 0.25 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.02165 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992 -10.028187 -10.028187 81.548329 32.219606 39.072773 173.35261 -10.028187 0 993 -10.028187 -10.028187 81.548329 32.219606 39.072773 173.35261 -10.028187 0 Loop time of 1.50846 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 = -10.028186823 -10.028186823 -10.028186823 Force two-norm initial, final = 0.4983 0.4983 Force max component initial, final = 0.455081 0.455081 Final line search alpha, max atom move = 4.19123e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 97.88 Neigh | 0.003726 | 0.003726 | 0.003726 | 0.0 | 0.25 Comm | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993 -10.032787 -10.032787 72.159448 34.077634 38.650378 143.75033 -10.032787 0 994 -10.032787 -10.032787 72.159448 34.077634 38.650378 143.75033 -10.032787 0 Loop time of 1.52998 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 = -10.0327866476 -10.0327866476 -10.0327866476 Force two-norm initial, final = 0.4334 0.4334 Force max component initial, final = 0.37737 0.37737 Final line search alpha, max atom move = 5.05432e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 95.50 Neigh | 0.0036781 | 0.0036781 | 0.0036781 | 0.0 | 0.24 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.04225 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994 -10.037287 -10.037287 62.896476 35.387819 38.281431 115.02018 -10.037287 0 995 -10.037287 -10.037287 62.896476 35.387819 38.281431 115.02018 -10.037287 0 Loop time of 1.5352 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 = -10.0372874757 -10.0372874757 -10.0372874757 Force two-norm initial, final = 0.375522 0.375522 Force max component initial, final = 0.301948 0.301948 Final line search alpha, max atom move = 6.31681e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 97.89 Neigh | 0.0037398 | 0.0037398 | 0.0037398 | 0.0 | 0.24 Comm | 0.022995 | 0.022995 | 0.022995 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.00564 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68486 ave 68486 max 68486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68486 Ave neighs/atom = 590.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995 -10.041458 -10.041458 54.209229 36.156075 38.008028 88.463584 -10.041458 0 996 -10.041458 -10.041458 54.209229 36.156075 38.008028 88.463584 -10.041458 0 Loop time of 1.53338 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 = -10.0414584413 -10.0414584413 -10.0414584413 Force two-norm initial, final = 0.328817 0.328817 Force max component initial, final = 0.232232 0.232232 Final line search alpha, max atom move = 8.2131e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 93.90 Neigh | 0.044778 | 0.044778 | 0.044778 | 0.0 | 2.92 Comm | 0.0024071 | 0.0024071 | 0.0024071 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68502 ave 68502 max 68502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68502 Ave neighs/atom = 590.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996 -10.045174 -10.045174 46.41951 36.326655 37.8835 65.048375 -10.045174 0 997 -10.045174 -10.045174 46.41951 36.326655 37.8835 65.048375 -10.045174 0 Loop time of 1.53262 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 = -10.0451742856 -10.0451742856 -10.0451742856 Force two-norm initial, final = 0.295514 0.295514 Force max component initial, final = 0.170763 0.170763 Final line search alpha, max atom move = 1.11695e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 95.51 Neigh | 0.04459 | 0.04459 | 0.04459 | 0.0 | 2.91 Comm | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.02173 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997 -10.048342 -10.048342 39.768278 35.905007 37.932147 45.46768 -10.048342 0 998 -10.048342 -10.048342 39.768278 35.905007 37.932147 45.46768 -10.048342 0 Loop time of 1.53417 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 = -10.0483423279 -10.0483423279 -10.0483423279 Force two-norm initial, final = 0.275291 0.275291 Force max component initial, final = 0.119361 0.119361 Final line search alpha, max atom move = 1.59797e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 99.23 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.24 Comm | 0.0024686 | 0.0024686 | 0.0024686 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Other | | 0.005508 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998 -10.050722 -10.050722 34.5499 35.300504 38.194897 30.154297 -10.050722 0 999 -10.050722 -10.050722 34.5499 35.300504 38.194897 30.154297 -10.050722 0 Loop time of 1.60264 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 = -10.0507223403 -10.0507223403 -10.0507223403 Force two-norm initial, final = 0.265697 0.265697 Force max component initial, final = 0.100268 0.100268 Final line search alpha, max atom move = 9.51122e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 94.16 Neigh | 0.044555 | 0.044555 | 0.044555 | 0.0 | 2.78 Comm | 0.0024641 | 0.0024641 | 0.0024641 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.04653 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999 -10.052551 -10.052551 30.637777 34.287898 38.649521 18.97591 -10.052551 0 1000 -10.052551 -10.052551 30.637777 34.287898 38.649521 18.97591 -10.052551 0 Loop time of 1.58424 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 = -10.0525509952 -10.0525509952 -10.0525509952 Force two-norm initial, final = 0.262271 0.262271 Force max component initial, final = 0.101462 0.101462 Final line search alpha, max atom move = 9.39934e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002291 | 0.002291 | 0.002291 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Other | | 0.0466 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000 -10.053649 -10.053649 28.169019 33.143406 39.425151 11.938499 -10.053649 0 1001 -10.053649 -10.053649 28.169019 33.143406 39.425151 11.938499 -10.053649 0 Loop time of 1.57786 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 = -10.0536486037 -10.0536486037 -10.0536486037 Force two-norm initial, final = 0.261942 0.261942 Force max component initial, final = 0.103498 0.103498 Final line search alpha, max atom move = 9.21443e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5699 | 1.5699 | 1.5699 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.005709 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001 -10.054163 -10.054163 26.983818 31.826795 40.386285 8.7383757 -10.054163 0 1002 -10.054163 -10.054163 26.983818 31.826795 40.386285 8.7383757 -10.054163 0 Loop time of 1.50989 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 = -10.0541628993 -10.0541628993 -10.0541628993 Force two-norm initial, final = 0.262263 0.262263 Force max component initial, final = 0.106021 0.106021 Final line search alpha, max atom move = 1.79903e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002 -10.054149 -10.054149 26.95219 30.584474 41.582569 8.6895286 -10.054149 0 1003 -10.054149 -10.054149 26.95219 30.584474 41.582569 8.6895286 -10.054149 0 Loop time of 1.5101 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 = -10.054149159 -10.054149159 -10.054149159 Force two-norm initial, final = 0.262523 0.262523 Force max component initial, final = 0.109162 0.109162 Final line search alpha, max atom move = 1.74727e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022499 | 0.022499 | 0.022499 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.00 Other | | 0.04221 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003 -10.053701 -10.053701 27.881874 29.260263 42.991165 11.394195 -10.053701 0 1004 -10.053701 -10.053701 27.881874 29.260263 42.991165 11.394195 -10.053701 0 Loop time of 1.5099 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 = -10.0537008545 -10.0537008545 -10.0537008545 Force two-norm initial, final = 0.262694 0.262694 Force max component initial, final = 0.112859 0.112859 Final line search alpha, max atom move = 1.69002e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004 -10.05294 -10.05294 29.533311 27.936439 44.532108 16.131385 -10.05294 0 1005 -10.05294 -10.05294 29.533311 27.936439 44.532108 16.131385 -10.05294 0 Loop time of 1.50731 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 = -10.0529403678 -10.0529403678 -10.0529403678 Force two-norm initial, final = 0.263329 0.263329 Force max component initial, final = 0.116905 0.116905 Final line search alpha, max atom move = 1.63154e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4263 | 1.4263 | 1.4263 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038851 | 0.038851 | 0.038851 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.0421 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005 -10.051962 -10.051962 31.671763 26.652317 46.148034 22.214936 -10.051962 0 1006 -10.051962 -10.051962 31.671763 26.652317 46.148034 22.214936 -10.051962 0 Loop time of 1.50944 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 = -10.0519617448 -10.0519617448 -10.0519617448 Force two-norm initial, final = 0.265035 0.265035 Force max component initial, final = 0.121147 0.121147 Final line search alpha, max atom move = 1.57441e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.005474 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006 -10.050863 -10.050863 34.052199 25.473328 47.707369 28.975899 -10.050863 0 1007 -10.050863 -10.050863 34.052199 25.473328 47.707369 28.975899 -10.050863 0 Loop time of 1.52925 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 = -10.0508626767 -10.0508626767 -10.0508626767 Force two-norm initial, final = 0.268103 0.268103 Force max component initial, final = 0.12524 0.12524 Final line search alpha, max atom move = 1.52295e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 92.84 Neigh | 0.044463 | 0.044463 | 0.044463 | 0.0 | 2.91 Comm | 0.0024071 | 0.0024071 | 0.0024071 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.06263 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68598 ave 68598 max 68598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68598 Ave neighs/atom = 591.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007 -10.049897 -10.049897 36.312722 24.383087 49.091686 35.463393 -10.049897 0 1008 -10.049897 -10.049897 36.312722 24.383087 49.091686 35.463393 -10.049897 0 Loop time of 1.53003 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 = -10.0498974798 -10.0498974798 -10.0498974798 Force two-norm initial, final = 0.272063 0.272063 Force max component initial, final = 0.128874 0.128874 Final line search alpha, max atom move = 1.48001e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4082 | 1.4082 | 1.4082 | 0.0 | 92.03 Neigh | 0.040515 | 0.040515 | 0.040515 | 0.0 | 2.65 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.06258 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008 -10.048935 -10.048935 38.398209 23.502159 50.336617 41.35585 -10.048935 0 1009 -10.048935 -10.048935 38.398209 23.502159 50.336617 41.35585 -10.048935 0 Loop time of 1.53376 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 = -10.0489345936 -10.0489345936 -10.0489345936 Force two-norm initial, final = 0.276729 0.276729 Force max component initial, final = 0.132142 0.132142 Final line search alpha, max atom move = 1.4434e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 95.25 Neigh | 0.044499 | 0.044499 | 0.044499 | 0.0 | 2.90 Comm | 0.0024171 | 0.0024171 | 0.0024171 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009 -10.048324 -10.048324 39.909694 22.782923 51.193454 45.752705 -10.048324 0 1010 -10.048324 -10.048324 39.909694 22.782923 51.193454 45.752705 -10.048324 0 Loop time of 1.52922 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 = -10.0483240809 -10.0483240809 -10.0483240809 Force two-norm initial, final = 0.280603 0.280603 Force max component initial, final = 0.134392 0.134392 Final line search alpha, max atom move = 1.41924e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 95.22 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 1.58 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010 -10.047859 -10.047859 40.904929 22.449776 51.803734 48.461277 -10.047859 0 1011 -10.047859 -10.047859 40.904929 22.449776 51.803734 48.461277 -10.047859 0 Loop time of 1.53774 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 = -10.0478587958 -10.0478587958 -10.0478587958 Force two-norm initial, final = 0.283384 0.283384 Force max component initial, final = 0.135994 0.135994 Final line search alpha, max atom move = 1.40252e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 95.25 Neigh | 0.044542 | 0.044542 | 0.044542 | 0.0 | 2.90 Comm | 0.0024962 | 0.0024962 | 0.0024962 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011 -10.047836 -10.047836 41.097186 22.221433 51.901894 49.168231 -10.047836 0 1012 -10.047836 -10.047836 41.097186 22.221433 51.901894 49.168231 -10.047836 0 Loop time of 1.53317 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 = -10.0478357338 -10.0478357338 -10.0478357338 Force two-norm initial, final = 0.283978 0.283978 Force max component initial, final = 0.136252 0.136252 Final line search alpha, max atom move = 1.39987e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 95.23 Neigh | 0.044519 | 0.044519 | 0.044519 | 0.0 | 2.90 Comm | 0.0024536 | 0.0024536 | 0.0024536 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012 -10.04809 -10.04809 40.596029 22.368971 51.652317 47.766798 -10.04809 0 1013 -10.04809 -10.04809 40.596029 22.368971 51.652317 47.766798 -10.04809 0 Loop time of 1.52974 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 = -10.0480895631 -10.0480895631 -10.0480895631 Force two-norm initial, final = 0.28253 0.28253 Force max component initial, final = 0.135596 0.135596 Final line search alpha, max atom move = 1.40664e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4364 | 1.4364 | 1.4364 | 0.0 | 93.90 Neigh | 0.044549 | 0.044549 | 0.044549 | 0.0 | 2.91 Comm | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.04633 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013 -10.048579 -10.048579 39.461894 22.923601 50.984166 44.477914 -10.048579 0 1014 -10.048579 -10.048579 39.461894 22.923601 50.984166 44.477914 -10.048579 0 Loop time of 1.52905 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 = -10.0485789921 -10.0485789921 -10.0485789921 Force two-norm initial, final = 0.279372 0.279372 Force max component initial, final = 0.133842 0.133842 Final line search alpha, max atom move = 1.42507e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 93.10 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 2.64 Comm | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.0626 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014 -10.049435 -10.049435 37.666948 23.564638 49.938757 39.497447 -10.049435 0 1015 -10.049435 -10.049435 37.666948 23.564638 49.938757 39.497447 -10.049435 0 Loop time of 1.53323 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 = -10.0494352505 -10.0494352505 -10.0494352505 Force two-norm initial, final = 0.274927 0.274927 Force max component initial, final = 0.131098 0.131098 Final line search alpha, max atom move = 1.4549e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4848 | 1.4848 | 1.4848 | 0.0 | 96.84 Neigh | 0.02404 | 0.02404 | 0.02404 | 0.0 | 1.57 Comm | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.02183 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68494 ave 68494 max 68494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68494 Ave neighs/atom = 590.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015 -10.050502 -10.050502 35.439988 24.478559 48.566578 33.274828 -10.050502 0 1016 -10.050502 -10.050502 35.439988 24.478559 48.566578 33.274828 -10.050502 0 Loop time of 1.53274 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 = -10.0505022435 -10.0505022435 -10.0505022435 Force two-norm initial, final = 0.270213 0.270213 Force max component initial, final = 0.127496 0.127496 Final line search alpha, max atom move = 1.49601e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4395 | 1.4395 | 1.4395 | 0.0 | 93.92 Neigh | 0.044473 | 0.044473 | 0.044473 | 0.0 | 2.90 Comm | 0.022817 | 0.022817 | 0.022817 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016 -10.051602 -10.051602 33.056518 25.510923 47.120885 26.537746 -10.051602 0 1017 -10.051602 -10.051602 33.056518 25.510923 47.120885 26.537746 -10.051602 0 Loop time of 1.5324 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 = -10.0516017266 -10.0516017266 -10.0516017266 Force two-norm initial, final = 0.266381 0.266381 Force max component initial, final = 0.123701 0.123701 Final line search alpha, max atom move = 1.54191e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5249 | 1.5249 | 1.5249 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020795 | 0.0020795 | 0.0020795 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.00541 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017 -10.052666 -10.052666 30.728102 26.748005 45.524977 19.911324 -10.052666 0 1018 -10.052666 -10.052666 30.728102 26.748005 45.524977 19.911324 -10.052666 0 Loop time of 1.50927 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 = -10.0526659663 -10.0526659663 -10.0526659663 Force two-norm initial, final = 0.26379 0.26379 Force max component initial, final = 0.119511 0.119511 Final line search alpha, max atom move = 1.59596e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.005395 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018 -10.053616 -10.053616 28.685032 28.010956 43.919449 14.12469 -10.053616 0 1019 -10.053616 -10.053616 28.685032 28.010956 43.919449 14.12469 -10.053616 0 Loop time of 1.51005 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 = -10.0536156578 -10.0536156578 -10.0536156578 Force two-norm initial, final = 0.262473 0.262473 Force max component initial, final = 0.115296 0.115296 Final line search alpha, max atom move = 1.6543e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02603 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019 -10.054294 -10.054294 27.216258 29.337875 42.417407 9.8934921 -10.054294 0 1020 -10.054294 -10.054294 27.216258 29.337875 42.417407 9.8934921 -10.054294 0 Loop time of 1.53055 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 = -10.0542939678 -10.0542939678 -10.0542939678 Force two-norm initial, final = 0.262095 0.262095 Force max component initial, final = 0.111353 0.111353 Final line search alpha, max atom move = 1.71288e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.04227 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020 -10.054609 -10.054609 26.551233 30.701076 41.047569 7.9050556 -10.054609 0 1021 -10.054609 -10.054609 26.551233 30.701076 41.047569 7.9050556 -10.054609 0 Loop time of 1.48022 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 = -10.0546088071 -10.0546088071 -10.0546088071 Force two-norm initial, final = 0.261992 0.261992 Force max component initial, final = 0.107757 0.107757 Final line search alpha, max atom move = 1.77004e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4359 | 1.4359 | 1.4359 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021124 | 0.0021124 | 0.0021124 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.04211 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9281 ave 9281 max 9281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021 -10.054422 -10.054422 26.935591 32.099094 39.859309 8.8483706 -10.054422 0 1022 -10.054422 -10.054422 26.935591 32.099094 39.859309 8.8483706 -10.054422 0 Loop time of 1.49957 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 = -10.054421626 -10.054421626 -10.054421626 Force two-norm initial, final = 0.261742 0.261742 Force max component initial, final = 0.104638 0.104638 Final line search alpha, max atom move = 1.82281e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4108 | 1.4108 | 1.4108 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022377 | 0.022377 | 0.022377 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.0663 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022 -10.053684 -10.053684 28.518443 33.44291 38.961802 13.150617 -10.053684 0 1023 -10.053684 -10.053684 28.518443 33.44291 38.961802 13.150617 -10.053684 0 Loop time of 1.56668 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 = -10.0536844312 -10.0536844312 -10.0536844312 Force two-norm initial, final = 0.261511 0.261511 Force max component initial, final = 0.102282 0.102282 Final line search alpha, max atom move = 9.32401e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5057 | 1.5057 | 1.5057 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Other | | 0.04244 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023 -10.052358 -10.052358 31.406592 34.598468 38.279225 21.342084 -10.052358 0 1024 -10.052358 -10.052358 31.406592 34.598468 38.279225 21.342084 -10.052358 0 Loop time of 1.5709 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 = -10.0523584234 -10.0523584234 -10.0523584234 Force two-norm initial, final = 0.262395 0.262395 Force max component initial, final = 0.10049 0.10049 Final line search alpha, max atom move = 9.49027e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04292 | 0.04292 | 0.04292 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.005678 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024 -10.050333 -10.050333 35.719058 35.519977 37.916795 33.720403 -10.050333 0 1025 -10.050333 -10.050333 35.719058 35.519977 37.916795 33.720403 -10.050333 0 Loop time of 1.58652 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 = -10.0503328433 -10.0503328433 -10.0503328433 Force two-norm initial, final = 0.267152 0.267152 Force max component initial, final = 0.0995383 0.0995383 Final line search alpha, max atom move = 9.58098e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5543 | 1.5543 | 1.5543 | 0.0 | 97.97 Neigh | 0.003613 | 0.003613 | 0.003613 | 0.0 | 0.23 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005688 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025 -10.04765 -10.04765 41.409146 36.167831 37.716061 50.343545 -10.04765 0 1026 -10.04765 -10.04765 41.409146 36.167831 37.716061 50.343545 -10.04765 0 Loop time of 1.50666 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 = -10.0476497602 -10.0476497602 -10.0476497602 Force two-norm initial, final = 0.279423 0.279423 Force max component initial, final = 0.132161 0.132161 Final line search alpha, max atom move = 1.4432e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3973 | 1.3973 | 1.3973 | 0.0 | 92.74 Neigh | 0.0035942 | 0.0035942 | 0.0035942 | 0.0 | 0.24 Comm | 0.02277 | 0.02277 | 0.02277 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.08293 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026 -10.044389 -10.044389 48.34627 36.340091 37.679171 71.019547 -10.044389 0 1027 -10.044389 -10.044389 48.34627 36.340091 37.679171 71.019547 -10.044389 0 Loop time of 1.52996 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 = -10.0443893442 -10.0443893442 -10.0443893442 Force two-norm initial, final = 0.302898 0.302898 Force max component initial, final = 0.186439 0.186439 Final line search alpha, max atom move = 1.02304e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 94.44 Neigh | 0.024031 | 0.024031 | 0.024031 | 0.0 | 1.57 Comm | 0.055401 | 0.055401 | 0.055401 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.005498 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027 -10.040547 -10.040547 56.405797 35.976683 37.840154 95.400554 -10.040547 0 1028 -10.040547 -10.040547 56.405797 35.976683 37.840154 95.400554 -10.040547 0 Loop time of 1.50833 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 = -10.0405472805 -10.0405472805 -10.0405472805 Force two-norm initial, final = 0.339975 0.339975 Force max component initial, final = 0.250443 0.250443 Final line search alpha, max atom move = 7.61589e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 96.80 Neigh | 0.0036788 | 0.0036788 | 0.0036788 | 0.0 | 0.24 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.02175 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028 -10.03974 -10.03974 58.076501 36.391176 37.299999 100.53833 -10.03974 0 1029 -10.03974 -10.03974 58.076501 36.391176 37.299999 100.53833 -10.03974 0 Loop time of 1.53233 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 = -10.0397398336 -10.0397398336 -10.0397398336 Force two-norm initial, final = 0.348772 0.348772 Force max component initial, final = 0.263931 0.263931 Final line search alpha, max atom move = 7.2267e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 95.26 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 0.24 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029 -10.035179 -10.035179 67.435502 35.583042 37.512692 129.21077 -10.035179 0 1030 -10.035179 -10.035179 67.435502 35.583042 37.512692 129.21077 -10.035179 0 Loop time of 1.52766 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 = -10.0351785788 -10.0351785788 -10.0351785788 Force two-norm initial, final = 0.403161 0.403161 Force max component initial, final = 0.339201 0.339201 Final line search alpha, max atom move = 5.62306e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4549 | 1.4549 | 1.4549 | 0.0 | 95.24 Neigh | 0.04447 | 0.04447 | 0.04447 | 0.0 | 2.91 Comm | 0.0024159 | 0.0024159 | 0.0024159 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030 -10.030319 -10.030319 77.26804 34.080182 37.818464 159.90547 -10.030319 0 1031 -10.030319 -10.030319 77.26804 34.080182 37.818464 159.90547 -10.030319 0 Loop time of 1.53347 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 = -10.0303194645 -10.0303194645 -10.0303194645 Force two-norm initial, final = 0.468161 0.468161 Force max component initial, final = 0.41978 0.41978 Final line search alpha, max atom move = 4.54369e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 95.52 Neigh | 0.0036099 | 0.0036099 | 0.0036099 | 0.0 | 0.24 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.0422 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031 -10.025513 -10.025513 87.015199 32.098837 38.1225 190.82426 -10.025513 0 1032 -10.025513 -10.025513 87.015199 32.098837 38.1225 190.82426 -10.025513 0 Loop time of 1.53263 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 = -10.0255128287 -10.0255128287 -10.0255128287 Force two-norm initial, final = 0.538242 0.538242 Force max component initial, final = 0.500947 0.500947 Final line search alpha, max atom move = 3.80748e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 95.51 Neigh | 0.024073 | 0.024073 | 0.024073 | 0.0 | 1.57 Comm | 0.022822 | 0.022822 | 0.022822 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.02184 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 1032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032 -10.020901 -10.020901 96.247195 29.867233 38.502798 220.37156 -10.020901 0 1033 -10.020901 -10.020901 96.247195 29.867233 38.502798 220.37156 -10.020901 0 Loop time of 1.51959 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 = -10.0209012004 -10.0209012004 -10.0209012004 Force two-norm initial, final = 0.608187 0.608187 Force max component initial, final = 0.578514 0.578514 Final line search alpha, max atom move = 3.29698e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 96.83 Neigh | 0.023988 | 0.023988 | 0.023988 | 0.0 | 1.58 Comm | 0.0023909 | 0.0023909 | 0.0023909 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033 -10.01678 -10.01678 104.41182 27.599885 38.828374 246.80719 -10.01678 0 1034 -10.01678 -10.01678 104.41182 27.599885 38.828374 246.80719 -10.01678 0 Loop time of 1.59426 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 = -10.0167795271 -10.0167795271 -10.0167795271 Force two-norm initial, final = 0.672469 0.672469 Force max component initial, final = 0.647912 0.647912 Final line search alpha, max atom move = 1.47192e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 94.14 Neigh | 0.0037401 | 0.0037401 | 0.0037401 | 0.0 | 0.23 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.06675 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 1034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034 -10.013512 -10.013512 110.92508 25.532077 39.131628 268.11155 -10.013512 0 1035 -10.013512 -10.013512 110.92508 25.532077 39.131628 268.11155 -10.013512 0 Loop time of 1.61246 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 = -10.013511657 -10.013511657 -10.013511657 Force two-norm initial, final = 0.725147 0.725147 Force max component initial, final = 0.70384 0.70384 Final line search alpha, max atom move = 1.35496e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5475 | 1.5475 | 1.5475 | 0.0 | 95.97 Neigh | 0.040319 | 0.040319 | 0.040319 | 0.0 | 2.50 Comm | 0.0025456 | 0.0025456 | 0.0025456 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02203 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035 -10.011346 -10.011346 115.33987 23.91508 39.29574 282.80878 -10.011346 0 1036 -10.011346 -10.011346 115.33987 23.91508 39.29574 282.80878 -10.011346 0 Loop time of 1.60424 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 = -10.0113461036 -10.0113461036 -10.0113461036 Force two-norm initial, final = 0.761822 0.761822 Force max component initial, final = 0.742423 0.742423 Final line search alpha, max atom move = 1.28454e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 91.60 Neigh | 0.0037701 | 0.0037701 | 0.0037701 | 0.0 | 0.24 Comm | 0.023027 | 0.023027 | 0.023027 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Other | | 0.108 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036 -10.01025 -10.01025 117.49827 23.171401 39.422352 289.90105 -10.01025 0 1037 -10.01025 -10.01025 117.49827 23.171401 39.422352 289.90105 -10.01025 0 Loop time of 1.6239 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 = -10.0102496513 -10.0102496513 -10.0102496513 Force two-norm initial, final = 0.779648 0.779648 Force max component initial, final = 0.761041 0.761041 Final line search alpha, max atom move = 1.25312e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5139 | 1.5139 | 1.5139 | 0.0 | 93.23 Neigh | 0.044531 | 0.044531 | 0.044531 | 0.0 | 2.74 Comm | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.06283 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037 -10.010419 -10.010419 117.16088 23.241297 39.443407 288.79795 -10.010419 0 1038 -10.010419 -10.010419 117.16088 23.241297 39.443407 288.79795 -10.010419 0 Loop time of 1.60239 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 = -10.0104192673 -10.0104192673 -10.0104192673 Force two-norm initial, final = 0.776878 0.776878 Force max component initial, final = 0.758146 0.758146 Final line search alpha, max atom move = 1.2579e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 96.70 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.23 Comm | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.0466 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038 -10.011883 -10.011883 114.32011 24.114892 39.307809 279.53763 -10.011883 0 1039 -10.011883 -10.011883 114.32011 24.114892 39.307809 279.53763 -10.011883 0 Loop time of 1.58106 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 = -10.0118834649 -10.0118834649 -10.0118834649 Force two-norm initial, final = 0.753616 0.753616 Force max component initial, final = 0.733836 0.733836 Final line search alpha, max atom move = 1.29958e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 95.63 Neigh | 0.003742 | 0.003742 | 0.003742 | 0.0 | 0.24 Comm | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.0628 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039 -10.01436 -10.01436 109.3073 25.864217 39.149356 262.90832 -10.01436 0 1040 -10.01436 -10.01436 109.3073 25.864217 39.149356 262.90832 -10.01436 0 Loop time of 1.60327 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 = -10.0143596032 -10.0143596032 -10.0143596032 Force two-norm initial, final = 0.712205 0.712205 Force max component initial, final = 0.690181 0.690181 Final line search alpha, max atom move = 1.38177e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5913 | 1.5913 | 1.5913 | 0.0 | 99.25 Neigh | 0.0037169 | 0.0037169 | 0.0037169 | 0.0 | 0.23 Comm | 0.0025353 | 0.0025353 | 0.0025353 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.005699 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040 -10.01786 -10.01786 102.31862 28.023599 38.86557 240.06668 -10.01786 0 1041 -10.01786 -10.01786 102.31862 28.023599 38.86557 240.06668 -10.01786 0 Loop time of 1.59943 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 = -10.0178599841 -10.0178599841 -10.0178599841 Force two-norm initial, final = 0.655947 0.655947 Force max component initial, final = 0.630217 0.630217 Final line search alpha, max atom move = 1.51325e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5302 | 1.5302 | 1.5302 | 0.0 | 95.67 Neigh | 0.040404 | 0.040404 | 0.040404 | 0.0 | 2.53 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.005825 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041 -10.022086 -10.022086 93.855181 30.335355 38.578796 212.65139 -10.022086 0 1042 -10.022086 -10.022086 93.855181 30.335355 38.578796 212.65139 -10.022086 0 Loop time of 1.50626 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 = -10.0220861223 -10.0220861223 -10.0220861223 Force two-norm initial, final = 0.589721 0.589721 Force max component initial, final = 0.558247 0.558247 Final line search alpha, max atom move = 3.41667e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 97.89 Neigh | 0.0036709 | 0.0036709 | 0.0036709 | 0.0 | 0.24 Comm | 0.0023782 | 0.0023782 | 0.0023782 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042 -10.026688 -10.026688 84.499032 32.594365 38.268403 182.63433 -10.026688 0 1043 -10.026688 -10.026688 84.499032 32.594365 38.268403 182.63433 -10.026688 0 Loop time of 1.52767 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 = -10.0266877007 -10.0266877007 -10.0266877007 Force two-norm initial, final = 0.519419 0.519419 Force max component initial, final = 0.479447 0.479447 Final line search alpha, max atom move = 3.97822e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 93.90 Neigh | 0.0038221 | 0.0038221 | 0.0038221 | 0.0 | 0.25 Comm | 0.0023375 | 0.0023375 | 0.0023375 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.08693 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043 -10.031511 -10.031511 74.695643 34.493252 37.946238 151.64744 -10.031511 0 1044 -10.031511 -10.031511 74.695643 34.493252 37.946238 151.64744 -10.031511 0 Loop time of 1.52838 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 = -10.0315109797 -10.0315109797 -10.0315109797 Force two-norm initial, final = 0.450262 0.450262 Force max component initial, final = 0.398101 0.398101 Final line search alpha, max atom move = 4.79111e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 94.16 Neigh | 0.040481 | 0.040481 | 0.040481 | 0.0 | 2.65 Comm | 0.0023811 | 0.0023811 | 0.0023811 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044 -10.036243 -10.036243 64.999071 35.864673 37.665506 121.46703 -10.036243 0 1045 -10.036243 -10.036243 64.999071 35.864673 37.665506 121.46703 -10.036243 0 Loop time of 1.52804 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 = -10.0362426147 -10.0362426147 -10.0362426147 Force two-norm initial, final = 0.387946 0.387946 Force max component initial, final = 0.318872 0.318872 Final line search alpha, max atom move = 5.98154e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.4795 | 1.4795 | 0.0 | 96.82 Neigh | 0.003732 | 0.003732 | 0.003732 | 0.0 | 0.24 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045 -10.040663 -10.040663 55.85786 36.552694 37.491444 93.52944 -10.040663 0 1046 -10.040663 -10.040663 55.85786 36.552694 37.491444 93.52944 -10.040663 0 Loop time of 1.52838 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 = -10.0406627045 -10.0406627045 -10.0406627045 Force two-norm initial, final = 0.337031 0.337031 Force max component initial, final = 0.245531 0.245531 Final line search alpha, max atom move = 7.76825e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 94.16 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 1.58 Comm | 0.022799 | 0.022799 | 0.022799 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.04228 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046 -10.044544 -10.044544 47.677143 36.686363 37.509738 68.835329 -10.044544 0 1047 -10.044544 -10.044544 47.677143 36.686363 37.509738 68.835329 -10.044544 0 Loop time of 1.52253 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 = -10.0445435308 -10.0445435308 -10.0445435308 Force two-norm initial, final = 0.300255 0.300255 Force max component initial, final = 0.180705 0.180705 Final line search alpha, max atom move = 1.0555e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4701 | 1.4701 | 1.4701 | 0.0 | 96.56 Neigh | 0.044571 | 0.044571 | 0.044571 | 0.0 | 2.93 Comm | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.005445 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047 -10.047909 -10.047909 40.612709 36.189456 37.641278 48.007394 -10.047909 0 1048 -10.047909 -10.047909 40.612709 36.189456 37.641278 48.007394 -10.047909 0 Loop time of 1.52818 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 = -10.0479087244 -10.0479087244 -10.0479087244 Force two-norm initial, final = 0.277387 0.277387 Force max component initial, final = 0.126028 0.126028 Final line search alpha, max atom move = 1.51343e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 93.89 Neigh | 0.044735 | 0.044735 | 0.044735 | 0.0 | 2.93 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048 -10.050496 -10.050496 34.977187 35.490875 37.989047 31.451639 -10.050496 0 1049 -10.050496 -10.050496 34.977187 35.490875 37.989047 31.451639 -10.050496 0 Loop time of 1.58105 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 = -10.05049646 -10.05049646 -10.05049646 Force two-norm initial, final = 0.266217 0.266217 Force max component initial, final = 0.0997279 0.0997279 Final line search alpha, max atom move = 9.56276e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 97.95 Neigh | 0.0036888 | 0.0036888 | 0.0036888 | 0.0 | 0.23 Comm | 0.022966 | 0.022966 | 0.022966 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.005714 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049 -10.052466 -10.052466 30.703766 34.379276 38.50042 19.231603 -10.052466 0 1050 -10.052466 -10.052466 30.703766 34.379276 38.50042 19.231603 -10.052466 0 Loop time of 1.57693 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 = -10.0524657606 -10.0524657606 -10.0524657606 Force two-norm initial, final = 0.262253 0.262253 Force max component initial, final = 0.10107 0.10107 Final line search alpha, max atom move = 9.43574e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5688 | 1.5688 | 1.5688 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.005781 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050 -10.053739 -10.053739 27.852178 33.123222 39.288937 11.144377 -10.053739 0 1051 -10.053739 -10.053739 27.852178 33.123222 39.288937 11.144377 -10.053739 0 Loop time of 1.5574 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 = -10.0537385535 -10.0537385535 -10.0537385535 Force two-norm initial, final = 0.261896 0.261896 Force max component initial, final = 0.10314 0.10314 Final line search alpha, max atom move = 9.24637e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022618 | 0.022618 | 0.022618 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02612 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051 -10.054464 -10.054464 26.261485 31.725033 40.259855 6.7995658 -10.054464 0 1052 -10.054464 -10.054464 26.261485 31.725033 40.259855 6.7995658 -10.054464 0 Loop time of 1.48354 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 = -10.0544640938 -10.0544640938 -10.0544640938 Force two-norm initial, final = 0.262433 0.262433 Force max component initial, final = 0.105689 0.105689 Final line search alpha, max atom move = 1.80468e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4352 | 1.4352 | 1.4352 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021222 | 0.0021222 | 0.0021222 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.04612 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052 -10.054601 -10.054601 25.875744 30.409369 41.49861 5.7192512 -10.054601 0 1053 -10.054601 -10.054601 25.875744 30.409369 41.49861 5.7192512 -10.054601 0 Loop time of 1.50847 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 = -10.0546012213 -10.0546012213 -10.0546012213 Force two-norm initial, final = 0.262936 0.262936 Force max component initial, final = 0.108941 0.108941 Final line search alpha, max atom move = 1.75081e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5007 | 1.5007 | 1.5007 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021822 | 0.0021822 | 0.0021822 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.005499 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053 -10.054322 -10.054322 26.444702 29.070484 42.894478 7.3691427 -10.054322 0 1054 -10.054322 -10.054322 26.444702 29.070484 42.894478 7.3691427 -10.054322 0 Loop time of 1.5081 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 = -10.0543216113 -10.0543216113 -10.0543216113 Force two-norm initial, final = 0.26307 0.26307 Force max component initial, final = 0.112606 0.112606 Final line search alpha, max atom move = 1.69383e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.005423 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054 -10.053726 -10.053726 27.747903 27.740137 44.459345 11.044226 -10.053726 0 1055 -10.053726 -10.053726 27.747903 27.740137 44.459345 11.044226 -10.053726 0 Loop time of 1.50864 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 = -10.0537263005 -10.0537263005 -10.0537263005 Force two-norm initial, final = 0.263291 0.263291 Force max component initial, final = 0.116714 0.116714 Final line search alpha, max atom move = 1.63421e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021746 | 0.0021746 | 0.0021746 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055 -10.052946 -10.052946 29.526756 26.426935 46.058456 16.094878 -10.052946 0 1056 -10.052946 -10.052946 29.526756 26.426935 46.058456 16.094878 -10.052946 0 Loop time of 1.4818 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 = -10.0529460968 -10.0529460968 -10.0529460968 Force two-norm initial, final = 0.264062 0.264062 Force max component initial, final = 0.120912 0.120912 Final line search alpha, max atom move = 1.57747e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021133 | 0.0021133 | 0.0021133 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.005431 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056 -10.052033 -10.052033 31.575942 25.259274 47.605733 21.86282 -10.052033 0 1057 -10.052033 -10.052033 31.575942 25.259274 47.605733 21.86282 -10.052033 0 Loop time of 1.50166 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 = -10.0520334814 -10.0520334814 -10.0520334814 Force two-norm initial, final = 0.265798 0.265798 Force max component initial, final = 0.124973 0.124973 Final line search alpha, max atom move = 1.5262e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021741 | 0.0021741 | 0.0021741 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.0625 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057 -10.051119 -10.051119 33.633489 24.240205 49.066584 27.593679 -10.051119 0 1058 -10.051119 -10.051119 33.633489 24.240205 49.066584 27.593679 -10.051119 0 Loop time of 1.50178 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 = -10.0511194461 -10.0511194461 -10.0511194461 Force two-norm initial, final = 0.268468 0.268468 Force max component initial, final = 0.128808 0.128808 Final line search alpha, max atom move = 1.48076e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4331 | 1.4331 | 1.4331 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.06656 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058 -10.050323 -10.050323 35.45961 23.374088 50.239033 32.765708 -10.050323 0 1059 -10.050323 -10.050323 35.45961 23.374088 50.239033 32.765708 -10.050323 0 Loop time of 1.51227 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 = -10.050322856 -10.050322856 -10.050322856 Force two-norm initial, final = 0.271533 0.271533 Force max component initial, final = 0.131886 0.131886 Final line search alpha, max atom move = 1.44621e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 97.90 Neigh | 0.0036681 | 0.0036681 | 0.0036681 | 0.0 | 0.24 Comm | 0.0023355 | 0.0023355 | 0.0023355 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059 -10.049791 -10.049791 36.815148 22.667257 51.094755 36.683433 -10.049791 0 1060 -10.049791 -10.049791 36.815148 22.667257 51.094755 36.683433 -10.049791 0 Loop time of 1.53675 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 = -10.0497912522 -10.0497912522 -10.0497912522 Force two-norm initial, final = 0.274232 0.274232 Force max component initial, final = 0.134133 0.134133 Final line search alpha, max atom move = 1.42199e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4679 | 1.4679 | 1.4679 | 0.0 | 95.52 Neigh | 0.044483 | 0.044483 | 0.044483 | 0.0 | 2.89 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.005499 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060 -10.04937 -10.04937 37.721839 22.399888 51.686317 39.079312 -10.04937 0 1061 -10.04937 -10.04937 37.721839 22.399888 51.686317 39.079312 -10.04937 0 Loop time of 1.53784 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 = -10.0493704066 -10.0493704066 -10.0493704066 Force two-norm initial, final = 0.276247 0.276247 Force max component initial, final = 0.135686 0.135686 Final line search alpha, max atom move = 1.40571e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4852 | 1.4852 | 1.4852 | 0.0 | 96.58 Neigh | 0.044512 | 0.044512 | 0.044512 | 0.0 | 2.89 Comm | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.005548 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061 -10.049297 -10.049297 37.941311 22.234602 51.841183 39.748148 -10.049297 0 1062 -10.049297 -10.049297 37.941311 22.234602 51.841183 39.748148 -10.049297 0 Loop time of 1.51106 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 = -10.0492970991 -10.0492970991 -10.0492970991 Force two-norm initial, final = 0.276777 0.276777 Force max component initial, final = 0.136092 0.136092 Final line search alpha, max atom move = 1.40151e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 95.19 Neigh | 0.024093 | 0.024093 | 0.024093 | 0.0 | 1.59 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062 -10.049584 -10.049584 37.448218 22.305383 51.535296 38.503975 -10.049584 0 1063 -10.049584 -10.049584 37.448218 22.305383 51.535296 38.503975 -10.049584 0 Loop time of 1.52814 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 = -10.0495835409 -10.0495835409 -10.0495835409 Force two-norm initial, final = 0.275613 0.275613 Force max component initial, final = 0.135289 0.135289 Final line search alpha, max atom move = 1.40983e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4349 | 1.4349 | 1.4349 | 0.0 | 93.90 Neigh | 0.044517 | 0.044517 | 0.044517 | 0.0 | 2.91 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68582 ave 68582 max 68582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68582 Ave neighs/atom = 591.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063 -10.050013 -10.050013 36.434523 22.831687 50.890909 35.580974 -10.050013 0 1064 -10.050013 -10.050013 36.434523 22.831687 50.890909 35.580974 -10.050013 0 Loop time of 1.51219 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 = -10.0500133002 -10.0500133002 -10.0500133002 Force two-norm initial, final = 0.273378 0.273378 Force max component initial, final = 0.133598 0.133598 Final line search alpha, max atom move = 1.42768e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.419 | 1.419 | 1.419 | 0.0 | 93.84 Neigh | 0.024061 | 0.024061 | 0.024061 | 0.0 | 1.59 Comm | 0.022805 | 0.022805 | 0.022805 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064 -10.050778 -10.050778 34.822529 23.427304 49.850893 31.18939 -10.050778 0 1065 -10.050778 -10.050778 34.822529 23.427304 49.850893 31.18939 -10.050778 0 Loop time of 1.51269 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 = -10.0507779554 -10.0507779554 -10.0507779554 Force two-norm initial, final = 0.270246 0.270246 Force max component initial, final = 0.130867 0.130867 Final line search alpha, max atom move = 1.45747e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 95.19 Neigh | 0.0036209 | 0.0036209 | 0.0036209 | 0.0 | 0.24 Comm | 0.0024323 | 0.0024323 | 0.0024323 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.06664 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065 -10.051689 -10.051689 32.86023 24.297487 48.552964 25.73024 -10.051689 0 1066 -10.051689 -10.051689 32.86023 24.297487 48.552964 25.73024 -10.051689 0 Loop time of 1.50708 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 = -10.0516890947 -10.0516890947 -10.0516890947 Force two-norm initial, final = 0.267129 0.267129 Force max component initial, final = 0.12746 0.12746 Final line search alpha, max atom move = 1.49643e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020795 | 0.0020795 | 0.0020795 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066 -10.052712 -10.052712 30.707139 25.254744 47.050134 19.816539 -10.052712 0 1067 -10.052712 -10.052712 30.707139 25.254744 47.050134 19.816539 -10.052712 0 Loop time of 1.48723 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 = -10.0527124646 -10.0527124646 -10.0527124646 Force two-norm initial, final = 0.264596 0.264596 Force max component initial, final = 0.123515 0.123515 Final line search alpha, max atom move = 1.54423e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4227 | 1.4227 | 1.4227 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.04205 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067 -10.053609 -10.053609 28.69924 26.455931 45.467585 14.174205 -10.053609 0 1068 -10.053609 -10.053609 28.69924 26.455931 45.467585 14.174205 -10.053609 0 Loop time of 1.50241 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 = -10.0536085127 -10.0536085127 -10.0536085127 Force two-norm initial, final = 0.263175 0.263175 Force max component initial, final = 0.11936 0.11936 Final line search alpha, max atom move = 1.59797e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4543 | 1.4543 | 1.4543 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042735 | 0.042735 | 0.042735 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.005311 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068 -10.054342 -10.054342 27.027101 27.772014 43.874598 9.4346898 -10.054342 0 1069 -10.054342 -10.054342 27.027101 27.772014 43.874598 9.4346898 -10.054342 0 Loop time of 1.50433 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 = -10.0543422658 -10.0543422658 -10.0543422658 Force two-norm initial, final = 0.26266 0.26266 Force max component initial, final = 0.115179 0.115179 Final line search alpha, max atom move = 1.65599e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021787 | 0.0021787 | 0.0021787 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069 -10.05492 -10.05492 25.850257 29.089276 42.332923 6.1285732 -10.05492 0 1070 -10.05492 -10.05492 25.850257 29.089276 42.332923 6.1285732 -10.05492 0 Loop time of 1.50346 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 = -10.0549203498 -10.0549203498 -10.0549203498 Force two-norm initial, final = 0.262506 0.262506 Force max component initial, final = 0.111131 0.111131 Final line search alpha, max atom move = 1.7163e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.005429 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070 -10.055056 -10.055056 25.543007 30.483585 40.941013 5.2044245 -10.055056 0 1071 -10.055056 -10.055056 25.543007 30.483585 40.941013 5.2044245 -10.055056 0 Loop time of 1.50871 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 = -10.0550559363 -10.0550559363 -10.0550559363 Force two-norm initial, final = 0.262336 0.262336 Force max component initial, final = 0.107477 0.107477 Final line search alpha, max atom move = 1.77465e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.04238 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9281 ave 9281 max 9281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071 -10.054699 -10.054699 26.281428 31.991579 39.752538 7.1001662 -10.054699 0 1072 -10.054699 -10.054699 26.281428 31.991579 39.752538 7.1001662 -10.054699 0 Loop time of 1.55715 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 = -10.0546991684 -10.0546991684 -10.0546991684 Force two-norm initial, final = 0.261869 0.261869 Force max component initial, final = 0.104357 0.104357 Final line search alpha, max atom move = 9.13854e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.005663 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072 -10.053851 -10.053851 28.176544 33.378415 38.75286 12.398356 -10.053851 0 1073 -10.053851 -10.053851 28.176544 33.378415 38.75286 12.398356 -10.053851 0 Loop time of 1.57949 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 = -10.0538512587 -10.0538512587 -10.0538512587 Force two-norm initial, final = 0.261284 0.261284 Force max component initial, final = 0.101733 0.101733 Final line search alpha, max atom move = 9.37428e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5349 | 1.5349 | 1.5349 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022442 | 0.0022442 | 0.0022442 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.0423 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073 -10.052313 -10.052313 31.457519 34.685162 38.069166 21.618228 -10.052313 0 1074 -10.052313 -10.052313 31.457519 34.685162 38.069166 21.618228 -10.052313 0 Loop time of 1.5996 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 = -10.052313381 -10.052313381 -10.052313381 Force two-norm initial, final = 0.26232 0.26232 Force max component initial, final = 0.0999383 0.0999383 Final line search alpha, max atom move = 9.54263e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5509 | 1.5509 | 1.5509 | 0.0 | 96.95 Neigh | 0.0037482 | 0.0037482 | 0.0037482 | 0.0 | 0.23 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.02205 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074 -10.050209 -10.050209 36.065992 35.695834 37.556096 34.946047 -10.050209 0 1075 -10.050209 -10.050209 36.065992 35.695834 37.556096 34.946047 -10.050209 0 Loop time of 1.6286 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 = -10.0502089826 -10.0502089826 -10.0502089826 Force two-norm initial, final = 0.267573 0.267573 Force max component initial, final = 0.0985914 0.0985914 Final line search alpha, max atom move = 9.673e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5387 | 1.5387 | 1.5387 | 0.0 | 94.48 Neigh | 0.04049 | 0.04049 | 0.04049 | 0.0 | 2.49 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Other | | 0.02629 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075 -10.04731 -10.04731 42.162392 36.450289 37.302341 52.734545 -10.04731 0 1076 -10.04731 -10.04731 42.162392 36.450289 37.302341 52.734545 -10.04731 0 Loop time of 1.52742 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 = -10.0473095585 -10.0473095585 -10.0473095585 Force two-norm initial, final = 0.281533 0.281533 Force max component initial, final = 0.138437 0.138437 Final line search alpha, max atom move = 1.37777e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 92.56 Neigh | 0.0037389 | 0.0037389 | 0.0037389 | 0.0 | 0.24 Comm | 0.043248 | 0.043248 | 0.043248 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.06652 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076 -10.043823 -10.043823 49.519169 36.709593 37.242624 74.60529 -10.043823 0 1077 -10.043823 -10.043823 49.519169 36.709593 37.242624 74.60529 -10.043823 0 Loop time of 1.50732 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 = -10.0438230257 -10.0438230257 -10.0438230257 Force two-norm initial, final = 0.30772 0.30772 Force max component initial, final = 0.195852 0.195852 Final line search alpha, max atom move = 9.73872e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4223 | 1.4223 | 1.4223 | 0.0 | 94.36 Neigh | 0.040422 | 0.040422 | 0.040422 | 0.0 | 2.68 Comm | 0.0023367 | 0.0023367 | 0.0023367 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.04217 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077 -10.039786 -10.039786 57.979233 36.397859 37.29863 100.24121 -10.039786 0 1078 -10.039786 -10.039786 57.979233 36.397859 37.29863 100.24121 -10.039786 0 Loop time of 1.52854 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 = -10.0397864907 -10.0397864907 -10.0397864907 Force two-norm initial, final = 0.348252 0.348252 Force max component initial, final = 0.263151 0.263151 Final line search alpha, max atom move = 7.24812e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 94.17 Neigh | 0.0036941 | 0.0036941 | 0.0036941 | 0.0 | 0.24 Comm | 0.0024207 | 0.0024207 | 0.0024207 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.08301 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078 -10.039078 -10.039078 59.390419 36.783619 36.826004 104.56164 -10.039078 0 1079 -10.039078 -10.039078 59.390419 36.783619 36.826004 104.56164 -10.039078 0 Loop time of 1.53851 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 = -10.0390776647 -10.0390776647 -10.0390776647 Force two-norm initial, final = 0.355912 0.355912 Force max component initial, final = 0.274493 0.274493 Final line search alpha, max atom move = 6.94863e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 92.87 Neigh | 0.044431 | 0.044431 | 0.044431 | 0.0 | 2.89 Comm | 0.0024824 | 0.0024824 | 0.0024824 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.06279 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079 -10.034349 -10.034349 69.086257 35.955486 36.976761 134.32652 -10.034349 0 1080 -10.034349 -10.034349 69.086257 35.955486 36.976761 134.32652 -10.034349 0 Loop time of 1.53341 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 = -10.0343493683 -10.0343493683 -10.0343493683 Force two-norm initial, final = 0.413576 0.413576 Force max component initial, final = 0.352631 0.352631 Final line search alpha, max atom move = 5.40891e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 94.17 Neigh | 0.044628 | 0.044628 | 0.044628 | 0.0 | 2.91 Comm | 0.0024776 | 0.0024776 | 0.0024776 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Other | | 0.04224 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080 -10.02938 -10.02938 79.210969 34.436905 37.146666 166.04934 -10.02938 0 1081 -10.02938 -10.02938 79.210969 34.436905 37.146666 166.04934 -10.02938 0 Loop time of 1.50613 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 = -10.0293803455 -10.0293803455 -10.0293803455 Force two-norm initial, final = 0.481723 0.481723 Force max component initial, final = 0.435909 0.435909 Final line search alpha, max atom move = 4.37557e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4539 | 1.4539 | 1.4539 | 0.0 | 96.53 Neigh | 0.0036449 | 0.0036449 | 0.0036449 | 0.0 | 0.24 Comm | 0.0023544 | 0.0023544 | 0.0023544 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081 -10.024385 -10.024385 89.303817 32.417505 37.344986 198.14896 -10.024385 0 1082 -10.024385 -10.024385 89.303817 32.417505 37.344986 198.14896 -10.024385 0 Loop time of 1.52751 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 = -10.0243848416 -10.0243848416 -10.0243848416 Force two-norm initial, final = 0.55528 0.55528 Force max component initial, final = 0.520176 0.520176 Final line search alpha, max atom move = 3.66674e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 95.24 Neigh | 0.024068 | 0.024068 | 0.024068 | 0.0 | 1.58 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082 -10.01961 -10.01961 98.84802 30.118051 37.594117 228.83189 -10.01961 0 1083 -10.01961 -10.01961 98.84802 30.118051 37.594117 228.83189 -10.01961 0 Loop time of 1.60316 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 = -10.0196104579 -10.0196104579 -10.0196104579 Force two-norm initial, final = 0.628494 0.628494 Force max component initial, final = 0.600724 0.600724 Final line search alpha, max atom move = 1.58754e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5135 | 1.5135 | 1.5135 | 0.0 | 94.41 Neigh | 0.040486 | 0.040486 | 0.040486 | 0.0 | 2.53 Comm | 0.0024955 | 0.0024955 | 0.0024955 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.04664 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083 -10.015343 -10.015343 107.29024 27.794459 37.860458 256.21581 -10.015343 0 1084 -10.015343 -10.015343 107.29024 27.794459 37.860458 256.21581 -10.015343 0 Loop time of 1.60438 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 = -10.0153432391 -10.0153432391 -10.0153432391 Force two-norm initial, final = 0.695522 0.695522 Force max component initial, final = 0.672612 0.672612 Final line search alpha, max atom move = 1.41787e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4942 | 1.4942 | 1.4942 | 0.0 | 93.13 Neigh | 0.04462 | 0.04462 | 0.04462 | 0.0 | 2.78 Comm | 0.022984 | 0.022984 | 0.022984 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.04249 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 1084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084 -10.011993 -10.011993 114.00309 25.653888 38.040164 278.31523 -10.011993 0 1085 -10.011993 -10.011993 114.00309 25.653888 38.040164 278.31523 -10.011993 0 Loop time of 1.58661 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 = -10.0119933925 -10.0119933925 -10.0119933925 Force two-norm initial, final = 0.750436 0.750436 Force max component initial, final = 0.730627 0.730627 Final line search alpha, max atom move = 1.30528e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5582 | 1.5582 | 1.5582 | 0.0 | 98.21 Neigh | 0.0036592 | 0.0036592 | 0.0036592 | 0.0 | 0.23 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.005808 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085 -10.009738 -10.009738 118.58644 23.982582 38.154654 293.6221 -10.009738 0 1086 -10.009738 -10.009738 118.58644 23.982582 38.154654 293.6221 -10.009738 0 Loop time of 1.58181 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 = -10.0097379942 -10.0097379942 -10.0097379942 Force two-norm initial, final = 0.788817 0.788817 Force max component initial, final = 0.77081 0.77081 Final line search alpha, max atom move = 1.23724e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 97.95 Neigh | 0.0036733 | 0.0036733 | 0.0036733 | 0.0 | 0.23 Comm | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.02619 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086 -10.00859 -10.00859 120.84121 23.191421 38.272605 301.05961 -10.00859 0 1087 -10.00859 -10.00859 120.84121 23.191421 38.272605 301.05961 -10.00859 0 Loop time of 1.62341 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 = -10.0085902377 -10.0085902377 -10.0085902377 Force two-norm initial, final = 0.807594 0.807594 Force max component initial, final = 0.790335 0.790335 Final line search alpha, max atom move = 1.20667e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5501 | 1.5501 | 1.5501 | 0.0 | 95.48 Neigh | 0.02414 | 0.02414 | 0.02414 | 0.0 | 1.49 Comm | 0.0025682 | 0.0025682 | 0.0025682 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.04656 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087 -10.008721 -10.008721 120.54419 23.32049 38.285699 300.02637 -10.008721 0 1088 -10.008721 -10.008721 120.54419 23.32049 38.285699 300.02637 -10.008721 0 Loop time of 1.62803 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 = -10.0087211933 -10.0087211933 -10.0087211933 Force two-norm initial, final = 0.804996 0.804996 Force max component initial, final = 0.787622 0.787622 Final line search alpha, max atom move = 1.21083e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 98.25 Neigh | 0.0037351 | 0.0037351 | 0.0037351 | 0.0 | 0.23 Comm | 0.0025828 | 0.0025828 | 0.0025828 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02214 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088 -10.010171 -10.010171 117.67835 24.200966 38.275116 290.55896 -10.010171 0 1089 -10.010171 -10.010171 117.67835 24.200966 38.275116 290.55896 -10.010171 0 Loop time of 1.60742 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 = -10.0101706919 -10.0101706919 -10.0101706919 Force two-norm initial, final = 0.781138 0.781138 Force max component initial, final = 0.762768 0.762768 Final line search alpha, max atom move = 1.25028e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4973 | 1.4973 | 1.4973 | 0.0 | 93.15 Neigh | 0.02411 | 0.02411 | 0.02411 | 0.0 | 1.50 Comm | 0.043382 | 0.043382 | 0.043382 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.04256 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089 -10.012742 -10.012742 112.51174 25.971167 38.159836 273.4042 -10.012742 0 1090 -10.012742 -10.012742 112.51174 25.971167 38.159836 273.4042 -10.012742 0 Loop time of 1.6015 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 = -10.0127418931 -10.0127418931 -10.0127418931 Force two-norm initial, final = 0.73819 0.73819 Force max component initial, final = 0.717734 0.717734 Final line search alpha, max atom move = 1.32873e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5121 | 1.5121 | 1.5121 | 0.0 | 94.42 Neigh | 0.044445 | 0.044445 | 0.044445 | 0.0 | 2.78 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02205 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090 -10.016313 -10.016313 105.34691 28.197707 37.984307 249.85872 -10.016313 0 1091 -10.016313 -10.016313 105.34691 28.197707 37.984307 249.85872 -10.016313 0 Loop time of 1.61775 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 = -10.0163134109 -10.0163134109 -10.0163134109 Force two-norm initial, final = 0.679874 0.679874 Force max component initial, final = 0.655923 0.655923 Final line search alpha, max atom move = 1.45394e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 95.74 Neigh | 0.044373 | 0.044373 | 0.044373 | 0.0 | 2.74 Comm | 0.0024872 | 0.0024872 | 0.0024872 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.02201 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091 -10.020717 -10.020717 96.592561 30.561541 37.728708 221.48743 -10.020717 0 1092 -10.020717 -10.020717 96.592561 30.561541 37.728708 221.48743 -10.020717 0 Loop time of 1.54781 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 = -10.0207165722 -10.0207165722 -10.0207165722 Force two-norm initial, final = 0.610803 0.610803 Force max component initial, final = 0.581444 0.581444 Final line search alpha, max atom move = 3.28037e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 96.88 Neigh | 0.024015 | 0.024015 | 0.024015 | 0.0 | 1.55 Comm | 0.0023894 | 0.0023894 | 0.0023894 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092 -10.025516 -10.025516 86.902834 32.851154 37.518863 190.33848 -10.025516 0 1093 -10.025516 -10.025516 86.902834 32.851154 37.518863 190.33848 -10.025516 0 Loop time of 1.52613 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 = -10.0255162876 -10.0255162876 -10.0255162876 Force two-norm initial, final = 0.537128 0.537128 Force max component initial, final = 0.499672 0.499672 Final line search alpha, max atom move = 3.8172e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4331 | 1.4331 | 1.4331 | 0.0 | 93.91 Neigh | 0.044397 | 0.044397 | 0.044397 | 0.0 | 2.91 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093 -10.03045 -10.03045 76.814126 34.810859 37.324188 158.30733 -10.03045 0 1094 -10.03045 -10.03045 76.814126 34.810859 37.324188 158.30733 -10.03045 0 Loop time of 1.53454 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 = -10.0304496148 -10.0304496148 -10.0304496148 Force two-norm initial, final = 0.46473 0.46473 Force max component initial, final = 0.415585 0.415585 Final line search alpha, max atom move = 4.58956e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 96.84 Neigh | 0.040486 | 0.040486 | 0.040486 | 0.0 | 2.64 Comm | 0.0024438 | 0.0024438 | 0.0024438 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.005536 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 1094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094 -10.035356 -10.035356 66.771543 36.209734 37.153629 126.95127 -10.035356 0 1095 -10.035356 -10.035356 66.771543 36.209734 37.153629 126.95127 -10.035356 0 Loop time of 1.51355 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 = -10.0353556381 -10.0353556381 -10.0353556381 Force two-norm initial, final = 0.398787 0.398787 Force max component initial, final = 0.333269 0.333269 Final line search alpha, max atom move = 5.72314e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 97.86 Neigh | 0.0037668 | 0.0037668 | 0.0037668 | 0.0 | 0.25 Comm | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02606 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095 -10.039871 -10.039871 57.338918 36.96234 37.129979 97.924433 -10.039871 0 1096 -10.039871 -10.039871 57.338918 36.96234 37.129979 97.924433 -10.039871 0 Loop time of 1.50917 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 = -10.0398710062 -10.0398710062 -10.0398710062 Force two-norm initial, final = 0.344575 0.344575 Force max component initial, final = 0.257069 0.257069 Final line search alpha, max atom move = 7.4196e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 98.13 Neigh | 0.0038021 | 0.0038021 | 0.0038021 | 0.0 | 0.25 Comm | 0.0024548 | 0.0024548 | 0.0024548 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02188 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096 -10.044041 -10.044041 48.718039 36.980882 37.144282 72.028953 -10.044041 0 1097 -10.044041 -10.044041 48.718039 36.980882 37.144282 72.028953 -10.044041 0 Loop time of 1.52906 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 = -10.0440408913 -10.0440408913 -10.0440408913 Force two-norm initial, final = 0.304407 0.304407 Force max component initial, final = 0.189089 0.189089 Final line search alpha, max atom move = 1.00871e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4767 | 1.4767 | 1.4767 | 0.0 | 96.57 Neigh | 0.0036917 | 0.0036917 | 0.0036917 | 0.0 | 0.24 Comm | 0.022776 | 0.022776 | 0.022776 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097 -10.04759 -10.04759 41.295489 36.419509 37.346673 50.120286 -10.04759 0 1098 -10.04759 -10.04759 41.295489 36.419509 37.346673 50.120286 -10.04759 0 Loop time of 1.53107 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 = -10.0475898938 -10.0475898938 -10.0475898938 Force two-norm initial, final = 0.279171 0.279171 Force max component initial, final = 0.131575 0.131575 Final line search alpha, max atom move = 1.44963e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.503 | 1.503 | 1.503 | 0.0 | 98.16 Neigh | 0.003695 | 0.003695 | 0.003695 | 0.0 | 0.24 Comm | 0.00246 | 0.00246 | 0.00246 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.02188 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098 -10.050304 -10.050304 35.348927 35.635048 37.753266 32.658469 -10.050304 0 1099 -10.050304 -10.050304 35.348927 35.635048 37.753266 32.658469 -10.050304 0 Loop time of 1.60277 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 = -10.050304266 -10.050304266 -10.050304266 Force two-norm initial, final = 0.266691 0.266691 Force max component initial, final = 0.099109 0.099109 Final line search alpha, max atom move = 9.62248e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 94.40 Neigh | 0.040562 | 0.040562 | 0.040562 | 0.0 | 2.53 Comm | 0.043338 | 0.043338 | 0.043338 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.005853 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099 -10.052374 -10.052374 30.788739 34.496235 38.37116 19.498823 -10.052374 0 1100 -10.052374 -10.052374 30.788739 34.496235 38.37116 19.498823 -10.052374 0 Loop time of 1.5832 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 = -10.0523738299 -10.0523738299 -10.0523738299 Force two-norm initial, final = 0.262276 0.262276 Force max component initial, final = 0.100731 0.100731 Final line search alpha, max atom move = 9.46753e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.04659 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100 -10.05385 -10.05385 27.575842 33.108622 39.186324 10.432582 -10.05385 0 1101 -10.05385 -10.05385 27.575842 33.108622 39.186324 10.432582 -10.05385 0 Loop time of 1.57831 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 = -10.0538503971 -10.0538503971 -10.0538503971 Force two-norm initial, final = 0.261843 0.261843 Force max component initial, final = 0.102871 0.102871 Final line search alpha, max atom move = 9.27058e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5174 | 1.5174 | 1.5174 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021873 | 0.0021873 | 0.0021873 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.05871 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101 -10.054658 -10.054658 25.720638 31.690857 40.176323 5.2947352 -10.054658 0 1102 -10.054658 -10.054658 25.720638 31.690857 40.176323 5.2947352 -10.054658 0 Loop time of 1.50884 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 = -10.0546584075 -10.0546584075 -10.0546584075 Force two-norm initial, final = 0.262697 0.262697 Force max component initial, final = 0.10547 0.10547 Final line search alpha, max atom move = 1.80843e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102 -10.054964 -10.054964 25.009521 30.277289 41.393915 3.3573586 -10.054964 0 1103 -10.054964 -10.054964 25.009521 30.277289 41.393915 3.3573586 -10.054964 0 Loop time of 1.50996 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 = -10.0549643396 -10.0549643396 -10.0549643396 Force two-norm initial, final = 0.263409 0.263409 Force max component initial, final = 0.108666 0.108666 Final line search alpha, max atom move = 1.75523e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005541 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103 -10.054813 -10.054813 25.290444 28.901903 42.818376 4.1510532 -10.054813 0 1104 -10.054813 -10.054813 25.290444 28.901903 42.818376 4.1510532 -10.054813 0 Loop time of 1.50974 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 = -10.0548126361 -10.0548126361 -10.0548126361 Force two-norm initial, final = 0.263678 0.263678 Force max component initial, final = 0.112406 0.112406 Final line search alpha, max atom move = 1.69684e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4204 | 1.4204 | 1.4204 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022589 | 0.022589 | 0.022589 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.0667 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104 -10.054332 -10.054332 26.323847 27.566975 44.391696 7.0128714 -10.054332 0 1105 -10.054332 -10.054332 26.323847 27.566975 44.391696 7.0128714 -10.054332 0 Loop time of 1.50367 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 = -10.0543324154 -10.0543324154 -10.0543324154 Force two-norm initial, final = 0.263761 0.263761 Force max component initial, final = 0.116536 0.116536 Final line search alpha, max atom move = 1.6367e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02165 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105 -10.0537 -10.0537 27.819422 26.249603 45.985211 11.223451 -10.0537 0 1106 -10.0537 -10.0537 27.819422 26.249603 45.985211 11.223451 -10.0537 0 Loop time of 1.48238 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 = -10.0537004937 -10.0537004937 -10.0537004937 Force two-norm initial, final = 0.264034 0.264034 Force max component initial, final = 0.120719 0.120719 Final line search alpha, max atom move = 1.57999e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106 -10.052908 -10.052908 29.623155 25.10958 47.55287 16.207013 -10.052908 0 1107 -10.052908 -10.052908 29.623155 25.10958 47.55287 16.207013 -10.052908 0 Loop time of 1.49107 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 = -10.0529075368 -10.0529075368 -10.0529075368 Force two-norm initial, final = 0.265008 0.265008 Force max component initial, final = 0.124835 0.124835 Final line search alpha, max atom move = 1.5279e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4224 | 1.4224 | 1.4224 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.06644 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107 -10.052138 -10.052138 31.437023 24.094778 48.9385 21.27779 -10.052138 0 1108 -10.052138 -10.052138 31.437023 24.094778 48.9385 21.27779 -10.052138 0 Loop time of 1.53035 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 = -10.0521381378 -10.0521381378 -10.0521381378 Force two-norm initial, final = 0.266609 0.266609 Force max component initial, final = 0.128472 0.128472 Final line search alpha, max atom move = 1.48464e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Other | | 0.06677 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108 -10.051429 -10.051429 33.088486 23.26813 50.13353 25.863797 -10.051429 0 1109 -10.051429 -10.051429 33.088486 23.26813 50.13353 25.863797 -10.051429 0 Loop time of 1.50835 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 = -10.0514292751 -10.0514292751 -10.0514292751 Force two-norm initial, final = 0.268692 0.268692 Force max component initial, final = 0.131609 0.131609 Final line search alpha, max atom move = 1.44925e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.005456 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109 -10.050902 -10.050902 34.362868 22.614773 51.053718 29.420114 -10.050902 0 1110 -10.050902 -10.050902 34.362868 22.614773 51.053718 29.420114 -10.050902 0 Loop time of 1.50807 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 = -10.0509021403 -10.0509021403 -10.0509021403 Force two-norm initial, final = 0.270686 0.270686 Force max component initial, final = 0.134025 0.134025 Final line search alpha, max atom move = 1.42313e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 96.80 Neigh | 0.024137 | 0.024137 | 0.024137 | 0.0 | 1.60 Comm | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02166 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110 -10.050537 -10.050537 35.18309 22.318527 51.654273 31.57647 -10.050537 0 1111 -10.050537 -10.050537 35.18309 22.318527 51.654273 31.57647 -10.050537 0 Loop time of 1.50841 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 = -10.0505366889 -10.0505366889 -10.0505366889 Force two-norm initial, final = 0.272158 0.272158 Force max component initial, final = 0.135602 0.135602 Final line search alpha, max atom move = 1.40658e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 96.53 Neigh | 0.0037057 | 0.0037057 | 0.0037057 | 0.0 | 0.25 Comm | 0.022766 | 0.022766 | 0.022766 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 1111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111 -10.05047 -10.05047 35.388468 22.201851 51.789129 32.174425 -10.05047 0 1112 -10.05047 -10.05047 35.388468 22.201851 51.789129 32.174425 -10.05047 0 Loop time of 1.5085 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 = -10.0504702741 -10.0504702741 -10.0504702741 Force two-norm initial, final = 0.272522 0.272522 Force max component initial, final = 0.135956 0.135956 Final line search alpha, max atom move = 1.40292e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4152 | 1.4152 | 1.4152 | 0.0 | 93.81 Neigh | 0.0036519 | 0.0036519 | 0.0036519 | 0.0 | 0.24 Comm | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.08721 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112 -10.050716 -10.050716 34.953328 22.311223 51.442395 31.106366 -10.050716 0 1113 -10.050716 -10.050716 34.953328 22.311223 51.442395 31.106366 -10.050716 0 Loop time of 1.53509 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 = -10.0507158232 -10.0507158232 -10.0507158232 Force two-norm initial, final = 0.271648 0.271648 Force max component initial, final = 0.135045 0.135045 Final line search alpha, max atom move = 1.41238e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 97.90 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.24 Comm | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113 -10.051117 -10.051117 34.022021 22.764881 50.810328 28.490854 -10.051117 0 1114 -10.051117 -10.051117 34.022021 22.764881 50.810328 28.490854 -10.051117 0 Loop time of 1.50967 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 = -10.0511173417 -10.0511173417 -10.0511173417 Force two-norm initial, final = 0.270043 0.270043 Force max component initial, final = 0.133386 0.133386 Final line search alpha, max atom move = 1.42995e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075602 | 0.075602 | 0.075602 | 0.0 | 5.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.005502 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114 -10.051788 -10.051788 32.573477 23.387566 49.786963 24.545903 -10.051788 0 1115 -10.051788 -10.051788 32.573477 23.387566 49.786963 24.545903 -10.051788 0 Loop time of 1.4836 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 = -10.0517878987 -10.0517878987 -10.0517878987 Force two-norm initial, final = 0.26785 0.26785 Force max component initial, final = 0.1307 0.1307 Final line search alpha, max atom move = 1.45934e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4149 | 1.4149 | 1.4149 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115 -10.052624 -10.052624 30.786654 24.149562 48.509003 19.701396 -10.052624 0 1116 -10.052624 -10.052624 30.786654 24.149562 48.509003 19.701396 -10.052624 0 Loop time of 1.48633 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 = -10.0526239258 -10.0526239258 -10.0526239258 Force two-norm initial, final = 0.265723 0.265723 Force max component initial, final = 0.127345 0.127345 Final line search alpha, max atom move = 1.49778e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.438 | 1.438 | 1.438 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022517 | 0.022517 | 0.022517 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68598 ave 68598 max 68598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68598 Ave neighs/atom = 591.362 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 : 1116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116 -10.053559 -10.053559 28.840493 25.06021 47.005727 14.455542 -10.053559 0 1117 -10.053559 -10.053559 28.840493 25.06021 47.005727 14.455542 -10.053559 0 Loop time of 1.5094 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 = -10.0535589572 -10.0535589572 -10.0535589572 Force two-norm initial, final = 0.264089 0.264089 Force max component initial, final = 0.123398 0.123398 Final line search alpha, max atom move = 1.54568e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117 -10.054315 -10.054315 27.095167 26.249452 45.433447 9.6026028 -10.054315 0 1118 -10.054315 -10.054315 27.095167 26.249452 45.433447 9.6026028 -10.054315 0 Loop time of 1.50291 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 = -10.0543148201 -10.0543148201 -10.0543148201 Force two-norm initial, final = 0.263382 0.263382 Force max component initial, final = 0.119271 0.119271 Final line search alpha, max atom move = 1.59917e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022599 | 0.022599 | 0.022599 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118 -10.054943 -10.054943 25.670885 27.574692 43.812548 5.6254162 -10.054943 0 1119 -10.054943 -10.054943 25.670885 27.574692 43.812548 5.6254162 -10.054943 0 Loop time of 1.4978 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 = -10.054942592 -10.054942592 -10.054942592 Force two-norm initial, final = 0.263211 0.263211 Force max component initial, final = 0.115016 0.115016 Final line search alpha, max atom move = 1.65834e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4696 | 1.4696 | 1.4696 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119 -10.055353 -10.055353 24.796604 28.923102 42.270661 3.1960495 -10.055353 0 1120 -10.055353 -10.055353 24.796604 28.923102 42.270661 3.1960495 -10.055353 0 Loop time of 1.4794 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 = -10.0553525898 -10.0553525898 -10.0553525898 Force two-norm initial, final = 0.263164 0.263164 Force max component initial, final = 0.110968 0.110968 Final line search alpha, max atom move = 1.71883e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4717 | 1.4717 | 1.4717 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.005445 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120 -10.055419 -10.055419 24.720931 30.331614 40.855538 2.9756417 -10.055419 0 1121 -10.055419 -10.055419 24.720931 30.331614 40.855538 2.9756417 -10.055419 0 Loop time of 1.50515 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 = -10.0554193091 -10.0554193091 -10.0554193091 Force two-norm initial, final = 0.262777 0.262777 Force max component initial, final = 0.107253 0.107253 Final line search alpha, max atom move = 1.77836e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9281 ave 9281 max 9281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121 -10.055003 -10.055003 25.687129 31.867277 39.590361 5.6037495 -10.055003 0 1122 -10.055003 -10.055003 25.687129 31.867277 39.590361 5.6037495 -10.055003 0 Loop time of 1.60417 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 = -10.0550026441 -10.0550026441 -10.0550026441 Force two-norm initial, final = 0.261912 0.261912 Force max component initial, final = 0.103932 0.103932 Final line search alpha, max atom move = 9.17597e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.543 | 1.543 | 1.543 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.04247 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122 -10.053996 -10.053996 27.888036 33.342299 38.603934 11.717876 -10.053996 0 1123 -10.053996 -10.053996 27.888036 33.342299 38.603934 11.717876 -10.053996 0 Loop time of 1.58034 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 = -10.0539958559 -10.0539958559 -10.0539958559 Force two-norm initial, final = 0.26113 0.26113 Force max component initial, final = 0.101342 0.101342 Final line search alpha, max atom move = 9.41044e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022457 | 0.0022457 | 0.0022457 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Other | | 0.02622 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123 -10.052345 -10.052345 31.443272 34.713826 37.864736 21.751253 -10.052345 0 1124 -10.052345 -10.052345 31.443272 34.713826 37.864736 21.751253 -10.052345 0 Loop time of 1.57666 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 = -10.0523445285 -10.0523445285 -10.0523445285 Force two-norm initial, final = 0.262143 0.262143 Force max component initial, final = 0.0994016 0.0994016 Final line search alpha, max atom move = 9.59415e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4669 | 1.4669 | 1.4669 | 0.0 | 93.04 Neigh | 0.019968 | 0.019968 | 0.019968 | 0.0 | 1.27 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.06681 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124 -10.050045 -10.050045 36.392505 35.852173 37.321264 36.004079 -10.050045 0 1125 -10.050045 -10.050045 36.392505 35.852173 37.321264 36.004079 -10.050045 0 Loop time of 1.61809 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 = -10.0500446568 -10.0500446568 -10.0500446568 Force two-norm initial, final = 0.268076 0.268076 Force max component initial, final = 0.0979749 0.0979749 Final line search alpha, max atom move = 9.73386e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 94.47 Neigh | 0.0036738 | 0.0036738 | 0.0036738 | 0.0 | 0.23 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.06693 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125 -10.047061 -10.047061 42.749954 36.667568 36.966436 54.615857 -10.047061 0 1126 -10.047061 -10.047061 42.749954 36.667568 36.966436 54.615857 -10.047061 0 Loop time of 1.50622 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 = -10.0470609046 -10.0470609046 -10.0470609046 Force two-norm initial, final = 0.283255 0.283255 Force max component initial, final = 0.143376 0.143376 Final line search alpha, max atom move = 1.33031e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 97.89 Neigh | 0.003583 | 0.003583 | 0.003583 | 0.0 | 0.24 Comm | 0.0023732 | 0.0023732 | 0.0023732 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126 -10.043382 -10.043382 50.455623 37.032664 36.804446 77.52976 -10.043382 0 1127 -10.043382 -10.043382 50.455623 37.032664 36.804446 77.52976 -10.043382 0 Loop time of 1.49983 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 = -10.0433817679 -10.0433817679 -10.0433817679 Force two-norm initial, final = 0.311771 0.311771 Force max component initial, final = 0.203529 0.203529 Final line search alpha, max atom move = 9.37137e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4881 | 1.4881 | 1.4881 | 0.0 | 99.22 Neigh | 0.0037868 | 0.0037868 | 0.0037868 | 0.0 | 0.25 Comm | 0.0023978 | 0.0023978 | 0.0023978 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.00545 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127 -10.039126 -10.039126 59.289531 36.789978 36.825673 104.25294 -10.039126 0 1128 -10.039126 -10.039126 59.289531 36.789978 36.825673 104.25294 -10.039126 0 Loop time of 1.52262 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 = -10.0391260916 -10.0391260916 -10.0391260916 Force two-norm initial, final = 0.355359 0.355359 Force max component initial, final = 0.273682 0.273682 Final line search alpha, max atom move = 6.96921e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4906 | 1.4906 | 1.4906 | 0.0 | 97.89 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 0.24 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.005527 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128 -10.038611 -10.038611 60.350825 37.059992 36.45403 107.53845 -10.038611 0 1129 -10.038611 -10.038611 60.350825 37.059992 36.45403 107.53845 -10.038611 0 Loop time of 1.5325 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 = -10.038610756 -10.038610756 -10.038610756 Force two-norm initial, final = 0.361282 0.361282 Force max component initial, final = 0.282307 0.282307 Final line search alpha, max atom move = 6.75628e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5208 | 1.5208 | 1.5208 | 0.0 | 99.23 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.24 Comm | 0.0024364 | 0.0024364 | 0.0024364 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.005556 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 1129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129 -10.033736 -10.033736 70.318641 36.26922 36.487773 138.19893 -10.033736 0 1130 -10.033736 -10.033736 70.318641 36.26922 36.487773 138.19893 -10.033736 0 Loop time of 1.53268 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 = -10.033735516 -10.033735516 -10.033735516 Force two-norm initial, final = 0.421557 0.421557 Force max component initial, final = 0.362797 0.362797 Final line search alpha, max atom move = 5.25735e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 95.25 Neigh | 0.0036511 | 0.0036511 | 0.0036511 | 0.0 | 0.24 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130 -10.028725 -10.028725 80.63536 34.685895 36.529685 170.6905 -10.028725 0 1131 -10.028725 -10.028725 80.63536 34.685895 36.529685 170.6905 -10.028725 0 Loop time of 1.51165 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 = -10.0287245699 -10.0287245699 -10.0287245699 Force two-norm initial, final = 0.492026 0.492026 Force max component initial, final = 0.448093 0.448093 Final line search alpha, max atom move = 4.25659e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 93.84 Neigh | 0.00371 | 0.00371 | 0.00371 | 0.0 | 0.25 Comm | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.08701 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131 -10.023529 -10.023529 91.03669 32.670764 36.728759 203.71055 -10.023529 0 1132 -10.023529 -10.023529 91.03669 32.670764 36.728759 203.71055 -10.023529 0 Loop time of 1.53903 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 = -10.0235288643 -10.0235288643 -10.0235288643 Force two-norm initial, final = 0.568326 0.568326 Force max component initial, final = 0.534776 0.534776 Final line search alpha, max atom move = 3.56663e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4659 | 1.4659 | 1.4659 | 0.0 | 95.25 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 1.57 Comm | 0.0024779 | 0.0024779 | 0.0024779 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.04642 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68502 ave 68502 max 68502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68502 Ave neighs/atom = 590.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132 -10.018629 -10.018629 100.82331 30.327622 36.897322 235.245 -10.018629 0 1133 -10.018629 -10.018629 100.82331 30.327622 36.897322 235.245 -10.018629 0 Loop time of 1.58118 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 = -10.0186286496 -10.0186286496 -10.0186286496 Force two-norm initial, final = 0.643999 0.643999 Force max component initial, final = 0.61756 0.61756 Final line search alpha, max atom move = 1.54426e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5529 | 1.5529 | 1.5529 | 0.0 | 98.21 Neigh | 0.0037632 | 0.0037632 | 0.0037632 | 0.0 | 0.24 Comm | 0.0024822 | 0.0024822 | 0.0024822 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02199 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133 -10.014286 -10.014286 109.45435 27.926517 37.043189 263.39334 -10.014286 0 1134 -10.014286 -10.014286 109.45435 27.926517 37.043189 263.39334 -10.014286 0 Loop time of 1.60099 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 = -10.0142855861 -10.0142855861 -10.0142855861 Force two-norm initial, final = 0.713179 0.713179 Force max component initial, final = 0.691454 0.691454 Final line search alpha, max atom move = 1.37923e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5156 | 1.5156 | 1.5156 | 0.0 | 94.67 Neigh | 0.0036449 | 0.0036449 | 0.0036449 | 0.0 | 0.23 Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.06289 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 1134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134 -10.0108 -10.0108 116.38003 25.758641 37.213996 286.16746 -10.0108 0 1135 -10.0108 -10.0108 116.38003 25.758641 37.213996 286.16746 -10.0108 0 Loop time of 1.59708 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 = -10.010799628 -10.010799628 -10.010799628 Force two-norm initial, final = 0.770008 0.770008 Force max component initial, final = 0.75124 0.75124 Final line search alpha, max atom move = 1.26947e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5036 | 1.5036 | 1.5036 | 0.0 | 94.15 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 2.79 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02612 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135 -10.008452 -10.008452 121.11499 24.076424 37.298023 301.97051 -10.008452 0 1136 -10.008452 -10.008452 121.11499 24.076424 37.298023 301.97051 -10.008452 0 Loop time of 1.60401 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 = -10.0084520003 -10.0084520003 -10.0084520003 Force two-norm initial, final = 0.809776 0.809776 Force max component initial, final = 0.792726 0.792726 Final line search alpha, max atom move = 1.20303e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 93.39 Neigh | 0.044543 | 0.044543 | 0.044543 | 0.0 | 2.78 Comm | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.0589 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9201 ave 9201 max 9201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136 -10.00734 -10.00734 123.39125 23.185881 37.325798 309.66208 -10.00734 0 1137 -10.00734 -10.00734 123.39125 23.185881 37.325798 309.66208 -10.00734 0 Loop time of 1.60262 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 = -10.0073400445 -10.0073400445 -10.0073400445 Force two-norm initial, final = 0.829215 0.829215 Force max component initial, final = 0.812918 0.812918 Final line search alpha, max atom move = 1.17315e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 96.69 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 1.51 Comm | 0.0025663 | 0.0025663 | 0.0025663 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02628 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137 -10.00741 -10.00741 123.15362 23.337011 37.409385 308.71446 -10.00741 0 1138 -10.00741 -10.00741 123.15362 23.337011 37.409385 308.71446 -10.00741 0 Loop time of 1.60392 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 = -10.0074103135 -10.0074103135 -10.0074103135 Force two-norm initial, final = 0.826853 0.826853 Force max component initial, final = 0.81043 0.81043 Final line search alpha, max atom move = 1.17675e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5141 | 1.5141 | 1.5141 | 0.0 | 94.40 Neigh | 0.040591 | 0.040591 | 0.040591 | 0.0 | 2.53 Comm | 0.022911 | 0.022911 | 0.022911 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.02625 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 1138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138 -10.008854 -10.008854 120.26899 24.269278 37.448081 299.08961 -10.008854 0 1139 -10.008854 -10.008854 120.26899 24.269278 37.448081 299.08961 -10.008854 0 Loop time of 1.58611 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 = -10.0088538061 -10.0088538061 -10.0088538061 Force two-norm initial, final = 0.802535 0.802535 Force max component initial, final = 0.785163 0.785163 Final line search alpha, max atom move = 1.21462e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5538 | 1.5538 | 1.5538 | 0.0 | 97.96 Neigh | 0.003788 | 0.003788 | 0.003788 | 0.0 | 0.24 Comm | 0.0024357 | 0.0024357 | 0.0024357 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139 -10.011499 -10.011499 114.98708 26.045125 37.353571 281.56253 -10.011499 0 1140 -10.011499 -10.011499 114.98708 26.045125 37.353571 281.56253 -10.011499 0 Loop time of 1.59764 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 = -10.0114994346 -10.0114994346 -10.0114994346 Force two-norm initial, final = 0.758484 0.758484 Force max component initial, final = 0.739151 0.739151 Final line search alpha, max atom move = 1.29023e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5287 | 1.5287 | 1.5287 | 0.0 | 95.68 Neigh | 0.0036881 | 0.0036881 | 0.0036881 | 0.0 | 0.23 Comm | 0.059563 | 0.059563 | 0.059563 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.005657 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140 -10.015153 -10.015153 107.66912 28.315512 37.233706 257.45813 -10.015153 0 1141 -10.015153 -10.015153 107.66912 28.315512 37.233706 257.45813 -10.015153 0 Loop time of 1.60917 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 = -10.0151531029 -10.0151531029 -10.0151531029 Force two-norm initial, final = 0.69853 0.69853 Force max component initial, final = 0.675873 0.675873 Final line search alpha, max atom move = 1.41103e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 95.69 Neigh | 0.003758 | 0.003758 | 0.003758 | 0.0 | 0.23 Comm | 0.022971 | 0.022971 | 0.022971 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.00 Other | | 0.04256 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141 -10.019582 -10.019582 98.777254 30.76778 37.103095 228.46089 -10.019582 0 1142 -10.019582 -10.019582 98.777254 30.76778 37.103095 228.46089 -10.019582 0 Loop time of 1.60487 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 = -10.0195823037 -10.0195823037 -10.0195823037 Force two-norm initial, final = 0.627609 0.627609 Force max component initial, final = 0.59975 0.59975 Final line search alpha, max atom move = 1.59012e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.552 | 1.552 | 1.552 | 0.0 | 96.71 Neigh | 0.024113 | 0.024113 | 0.024113 | 0.0 | 1.50 Comm | 0.0025096 | 0.0025096 | 0.0025096 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142 -10.024542 -10.024542 88.826254 33.077701 36.939356 196.46171 -10.024542 0 1143 -10.024542 -10.024542 88.826254 33.077701 36.939356 196.46171 -10.024542 0 Loop time of 1.53229 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 = -10.0245424744 -10.0245424744 -10.0245424744 Force two-norm initial, final = 0.551379 0.551379 Force max component initial, final = 0.515747 0.515747 Final line search alpha, max atom move = 3.69823e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 94.18 Neigh | 0.040479 | 0.040479 | 0.040479 | 0.0 | 2.64 Comm | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143 -10.029646 -10.029646 78.45361 35.032767 36.808419 163.51965 -10.029646 0 1144 -10.029646 -10.029646 78.45361 35.032767 36.808419 163.51965 -10.029646 0 Loop time of 1.50846 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 = -10.0296458249 -10.0296458249 -10.0296458249 Force two-norm initial, final = 0.476185 0.476185 Force max component initial, final = 0.429268 0.429268 Final line search alpha, max atom move = 4.44326e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 97.87 Neigh | 0.0038469 | 0.0038469 | 0.0038469 | 0.0 | 0.26 Comm | 0.0024166 | 0.0024166 | 0.0024166 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144 -10.034608 -10.034608 68.204257 36.473564 36.780445 131.35876 -10.034608 0 1145 -10.034608 -10.034608 68.204257 36.473564 36.780445 131.35876 -10.034608 0 Loop time of 1.55589 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 = -10.03460777 -10.03460777 -10.03460777 Force two-norm initial, final = 0.407703 0.407703 Force max component initial, final = 0.34484 0.34484 Final line search alpha, max atom move = 5.53111e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4705 | 1.4705 | 1.4705 | 0.0 | 94.51 Neigh | 0.0038068 | 0.0038068 | 0.0038068 | 0.0 | 0.24 Comm | 0.0024786 | 0.0024786 | 0.0024786 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.07903 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145 -10.039358 -10.039358 58.423787 37.17636 36.758632 101.33637 -10.039358 0 1146 -10.039358 -10.039358 58.423787 37.17636 36.758632 101.33637 -10.039358 0 Loop time of 1.53972 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 = -10.0393577293 -10.0393577293 -10.0393577293 Force two-norm initial, final = 0.350441 0.350441 Force max component initial, final = 0.266026 0.266026 Final line search alpha, max atom move = 7.16979e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5279 | 1.5279 | 1.5279 | 0.0 | 99.23 Neigh | 0.0037107 | 0.0037107 | 0.0037107 | 0.0 | 0.24 Comm | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.005545 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146 -10.043641 -10.043641 49.546418 37.146748 36.870482 74.622025 -10.043641 0 1147 -10.043641 -10.043641 49.546418 37.146748 36.870482 74.622025 -10.043641 0 Loop time of 1.53292 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 = -10.0436405794 -10.0436405794 -10.0436405794 Force two-norm initial, final = 0.307887 0.307887 Force max component initial, final = 0.195896 0.195896 Final line search alpha, max atom move = 9.73654e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 96.58 Neigh | 0.044495 | 0.044495 | 0.044495 | 0.0 | 2.90 Comm | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.005476 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147 -10.047258 -10.047258 41.902816 36.607 37.141461 51.959988 -10.047258 0 1148 -10.047258 -10.047258 41.902816 36.607 37.141461 51.959988 -10.047258 0 Loop time of 1.53379 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 = -10.0472576134 -10.0472576134 -10.0472576134 Force two-norm initial, final = 0.280894 0.280894 Force max component initial, final = 0.136404 0.136404 Final line search alpha, max atom move = 1.39831e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 96.57 Neigh | 0.024155 | 0.024155 | 0.024155 | 0.0 | 1.57 Comm | 0.022822 | 0.022822 | 0.022822 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.005504 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68494 ave 68494 max 68494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68494 Ave neighs/atom = 590.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148 -10.050133 -10.050133 35.66734 35.726301 37.589966 33.685752 -10.050133 0 1149 -10.050133 -10.050133 35.66734 35.726301 37.589966 33.685752 -10.050133 0 Loop time of 1.5958 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 = -10.0501326013 -10.0501326013 -10.0501326013 Force two-norm initial, final = 0.267146 0.267146 Force max component initial, final = 0.0986803 0.0986803 Final line search alpha, max atom move = 9.66428e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 93.37 Neigh | 0.0036461 | 0.0036461 | 0.0036461 | 0.0 | 0.23 Comm | 0.002491 | 0.002491 | 0.002491 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.09956 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149 -10.052398 -10.052398 30.794845 34.54184 38.188504 19.65419 -10.052398 0 1150 -10.052398 -10.052398 30.794845 34.54184 38.188504 19.65419 -10.052398 0 Loop time of 1.58079 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 = -10.052397864 -10.052397864 -10.052397864 Force two-norm initial, final = 0.262125 0.262125 Force max component initial, final = 0.100252 0.100252 Final line search alpha, max atom move = 9.51281e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Other | | 0.04668 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150 -10.053928 -10.053928 27.381494 33.113309 39.054319 9.9768539 -10.053928 0 1151 -10.053928 -10.053928 27.381494 33.113309 39.054319 9.9768539 -10.053928 0 Loop time of 1.57901 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 = -10.0539279711 -10.0539279711 -10.0539279711 Force two-norm initial, final = 0.26177 0.26177 Force max component initial, final = 0.102524 0.102524 Final line search alpha, max atom move = 9.30192e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5139 | 1.5139 | 1.5139 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.04651 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151 -10.054825 -10.054825 25.30249 31.637355 40.150932 4.1191835 -10.054825 0 1152 -10.054825 -10.054825 25.30249 31.637355 40.150932 4.1191835 -10.054825 0 Loop time of 1.57843 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 = -10.0548250619 -10.0548250619 -10.0548250619 Force two-norm initial, final = 0.262933 0.262933 Force max component initial, final = 0.105403 0.105403 Final line search alpha, max atom move = 9.04786e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.005702 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152 -10.055227 -10.055227 24.366257 30.192295 41.33733 1.5691469 -10.055227 0 1153 -10.055227 -10.055227 24.366257 30.192295 41.33733 1.5691469 -10.055227 0 Loop time of 1.50544 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 = -10.0552272832 -10.0552272832 -10.0552272832 Force two-norm initial, final = 0.263892 0.263892 Force max component initial, final = 0.108518 0.108518 Final line search alpha, max atom move = 1.75764e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4363 | 1.4363 | 1.4363 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022623 | 0.022623 | 0.022623 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.04646 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153 -10.055191 -10.055191 24.412983 28.808325 42.736507 1.694116 -10.055191 0 1154 -10.055191 -10.055191 24.412983 28.808325 42.736507 1.694116 -10.055191 0 Loop time of 1.50451 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 = -10.0551906033 -10.0551906033 -10.0551906033 Force two-norm initial, final = 0.264316 0.264316 Force max component initial, final = 0.112191 0.112191 Final line search alpha, max atom move = 1.70009e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002094 | 0.002094 | 0.002094 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154 -10.054833 -10.054833 25.213157 27.433971 44.29421 3.9112898 -10.054833 0 1155 -10.054833 -10.054833 25.213157 27.433971 44.29421 3.9112898 -10.054833 0 Loop time of 1.48179 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 = -10.0548332328 -10.0548332328 -10.0548332328 Force two-norm initial, final = 0.264347 0.264347 Force max component initial, final = 0.11628 0.11628 Final line search alpha, max atom move = 1.64031e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.454 | 1.454 | 1.454 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.02562 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155 -10.054339 -10.054339 26.4738 26.100072 45.872519 7.4488083 -10.054339 0 1156 -10.054339 -10.054339 26.4738 26.100072 45.872519 7.4488083 -10.054339 0 Loop time of 1.50734 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 = -10.0543387854 -10.0543387854 -10.0543387854 Force two-norm initial, final = 0.264342 0.264342 Force max component initial, final = 0.120423 0.120423 Final line search alpha, max atom move = 1.58387e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156 -10.053597 -10.053597 28.120827 24.996372 47.449513 11.916594 -10.053597 0 1157 -10.053597 -10.053597 28.120827 24.996372 47.449513 11.916594 -10.053597 0 Loop time of 1.52982 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 = -10.0535971481 -10.0535971481 -10.0535971481 Force two-norm initial, final = 0.264902 0.264902 Force max component initial, final = 0.124563 0.124563 Final line search alpha, max atom move = 1.53123e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.465 | 1.465 | 1.465 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.04216 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157 -10.052908 -10.052908 29.771908 24.016082 48.820032 16.47961 -10.052908 0 1158 -10.052908 -10.052908 29.771908 24.016082 48.820032 16.47961 -10.052908 0 Loop time of 1.48779 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 = -10.052908266 -10.052908266 -10.052908266 Force two-norm initial, final = 0.265892 0.265892 Force max component initial, final = 0.128161 0.128161 Final line search alpha, max atom move = 1.48824e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158 -10.052246 -10.052246 31.306304 23.206523 50.063719 20.648671 -10.052246 0 1159 -10.052246 -10.052246 31.306304 23.206523 50.063719 20.648671 -10.052246 0 Loop time of 1.4808 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 = -10.0522458627 -10.0522458627 -10.0522458627 Force two-norm initial, final = 0.267394 0.267394 Force max component initial, final = 0.131426 0.131426 Final line search alpha, max atom move = 1.45127e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.0257 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159 -10.051826 -10.051826 32.44025 22.573415 50.938185 23.809151 -10.051826 0 1160 -10.051826 -10.051826 32.44025 22.573415 50.938185 23.809151 -10.051826 0 Loop time of 1.50669 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 = -10.0518260983 -10.0518260983 -10.0518260983 Force two-norm initial, final = 0.268724 0.268724 Force max component initial, final = 0.133722 0.133722 Final line search alpha, max atom move = 1.42636e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160 -10.051508 -10.051508 33.191264 22.234685 51.493341 25.845765 -10.051508 0 1161 -10.051508 -10.051508 33.191264 22.234685 51.493341 25.845765 -10.051508 0 Loop time of 1.5299 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 = -10.0515080116 -10.0515080116 -10.0515080116 Force two-norm initial, final = 0.269787 0.269787 Force max component initial, final = 0.135179 0.135179 Final line search alpha, max atom move = 1.41098e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161 -10.051388 -10.051388 33.43128 22.154021 51.676074 26.463746 -10.051388 0 1162 -10.051388 -10.051388 33.43128 22.154021 51.676074 26.463746 -10.051388 0 Loop time of 1.50211 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 = -10.0513879563 -10.0513879563 -10.0513879563 Force two-norm initial, final = 0.270172 0.270172 Force max component initial, final = 0.135659 0.135659 Final line search alpha, max atom move = 1.40599e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162 -10.051537 -10.051537 33.090735 22.357574 51.417636 25.496996 -10.051537 0 1163 -10.051537 -10.051537 33.090735 22.357574 51.417636 25.496996 -10.051537 0 Loop time of 1.50251 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 = -10.0515365802 -10.0515365802 -10.0515365802 Force two-norm initial, final = 0.26965 0.26965 Force max component initial, final = 0.13498 0.13498 Final line search alpha, max atom move = 1.41306e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021966 | 0.0021966 | 0.0021966 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Other | | 0.04618 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163 -10.051961 -10.051961 32.188762 22.712172 50.758385 23.095729 -10.051961 0 1164 -10.051961 -10.051961 32.188762 22.712172 50.758385 23.095729 -10.051961 0 Loop time of 1.50044 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 = -10.051960613 -10.051960613 -10.051960613 Force two-norm initial, final = 0.268372 0.268372 Force max component initial, final = 0.13325 0.13325 Final line search alpha, max atom move = 1.43141e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.04212 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164 -10.052575 -10.052575 30.852447 23.305583 49.744894 19.506865 -10.052575 0 1165 -10.052575 -10.052575 30.852447 23.305583 49.744894 19.506865 -10.052575 0 Loop time of 1.48673 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 = -10.0525753888 -10.0525753888 -10.0525753888 Force two-norm initial, final = 0.266776 0.266776 Force max component initial, final = 0.130589 0.130589 Final line search alpha, max atom move = 1.46057e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.06648 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165 -10.053379 -10.053379 29.180068 24.019387 48.405047 15.115771 -10.053379 0 1166 -10.053379 -10.053379 29.180068 24.019387 48.405047 15.115771 -10.053379 0 Loop time of 1.51309 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 = -10.0533788123 -10.0533788123 -10.0533788123 Force two-norm initial, final = 0.265195 0.265195 Force max component initial, final = 0.127072 0.127072 Final line search alpha, max atom move = 1.501e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021312 | 0.0021312 | 0.0021312 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.04215 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166 -10.054212 -10.054212 27.417076 24.919438 46.939205 10.392584 -10.054212 0 1167 -10.054212 -10.054212 27.417076 24.919438 46.939205 10.392584 -10.054212 0 Loop time of 1.50874 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 = -10.0542119916 -10.0542119916 -10.0542119916 Force two-norm initial, final = 0.264184 0.264184 Force max component initial, final = 0.123224 0.123224 Final line search alpha, max atom move = 1.54788e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042779 | 0.042779 | 0.042779 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167 -10.054877 -10.054877 25.858287 26.098118 45.351644 6.1250996 -10.054877 0 1168 -10.054877 -10.054877 25.858287 26.098118 45.351644 6.1250996 -10.054877 0 Loop time of 1.51014 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 = -10.054877324 -10.054877324 -10.054877324 Force two-norm initial, final = 0.263844 0.263844 Force max component initial, final = 0.119056 0.119056 Final line search alpha, max atom move = 1.60206e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168 -10.055411 -10.055411 24.631648 27.414398 43.752266 2.7282803 -10.055411 0 1169 -10.055411 -10.055411 24.631648 27.414398 43.752266 2.7282803 -10.055411 0 Loop time of 1.50345 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 = -10.0554109543 -10.0554109543 -10.0554109543 Force two-norm initial, final = 0.263869 0.263869 Force max component initial, final = 0.114857 0.114857 Final line search alpha, max atom move = 1.66062e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.005442 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169 -10.055784 -10.055784 23.91674 28.784892 42.127952 0.83737562 -10.055784 0 1170 -10.055784 -10.055784 23.91674 28.784892 42.127952 0.83737562 -10.055784 0 Loop time of 1.50857 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 = -10.055784117 -10.055784117 -10.055784117 Force two-norm initial, final = 0.263704 0.263704 Force max component initial, final = 0.110593 0.110593 Final line search alpha, max atom move = 1.72465e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170 -10.055735 -10.055735 24.063997 30.208629 40.732575 1.2507856 -10.055735 0 1171 -10.055735 -10.055735 24.063997 30.208629 40.732575 1.2507856 -10.055735 0 Loop time of 1.48837 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 = -10.0557348977 -10.0557348977 -10.0557348977 Force two-norm initial, final = 0.263135 0.263135 Force max component initial, final = 0.10693 0.10693 Final line search alpha, max atom move = 1.78373e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4195 | 1.4195 | 1.4195 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171 -10.055143 -10.055143 25.30058 31.822029 39.535011 4.5447008 -10.055143 0 1172 -10.055143 -10.055143 25.30058 31.822029 39.535011 4.5447008 -10.055143 0 Loop time of 1.59977 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 = -10.0551428477 -10.0551428477 -10.0551428477 Force two-norm initial, final = 0.262109 0.262109 Force max component initial, final = 0.103786 0.103786 Final line search alpha, max atom move = 9.18882e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5918 | 1.5918 | 1.5918 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002248 | 0.002248 | 0.002248 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.00 Other | | 0.005688 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172 -10.054078 -10.054078 27.684219 33.330652 38.491263 11.230743 -10.054078 0 1173 -10.054078 -10.054078 27.684219 33.330652 38.491263 11.230743 -10.054078 0 Loop time of 1.55722 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 = -10.0540782796 -10.0540782796 -10.0540782796 Force two-norm initial, final = 0.261049 0.261049 Force max component initial, final = 0.101046 0.101046 Final line search alpha, max atom move = 9.43799e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.529 | 1.529 | 1.529 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022023 | 0.0022023 | 0.0022023 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173 -10.052426 -10.052426 31.381303 34.671597 37.674082 21.79823 -10.052426 0 1174 -10.052426 -10.052426 31.381303 34.671597 37.674082 21.79823 -10.052426 0 Loop time of 1.58247 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 = -10.0524259734 -10.0524259734 -10.0524259734 Force two-norm initial, final = 0.261895 0.261895 Force max component initial, final = 0.0989011 0.0989011 Final line search alpha, max atom move = 9.64271e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5338 | 1.5338 | 1.5338 | 0.0 | 96.92 Neigh | 0.0037179 | 0.0037179 | 0.0037179 | 0.0 | 0.23 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02204 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174 -10.049865 -10.049865 36.67373 36.01214 37.169237 36.839814 -10.049865 0 1175 -10.049865 -10.049865 36.67373 36.01214 37.169237 36.839814 -10.049865 0 Loop time of 1.58249 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 = -10.0498650449 -10.0498650449 -10.0498650449 Force two-norm initial, final = 0.268584 0.268584 Force max component initial, final = 0.0975758 0.0975758 Final line search alpha, max atom move = 9.77368e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5135 | 1.5135 | 1.5135 | 0.0 | 95.64 Neigh | 0.0036519 | 0.0036519 | 0.0036519 | 0.0 | 0.23 Comm | 0.02285 | 0.02285 | 0.02285 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.04245 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175 -10.046793 -10.046793 43.246479 36.855531 36.760059 56.123845 -10.046793 0 1176 -10.046793 -10.046793 43.246479 36.855531 36.760059 56.123845 -10.046793 0 Loop time of 1.51257 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 = -10.0467934921 -10.0467934921 -10.0467934921 Force two-norm initial, final = 0.284801 0.284801 Force max component initial, final = 0.147335 0.147335 Final line search alpha, max atom move = 1.29457e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 96.52 Neigh | 0.0037971 | 0.0037971 | 0.0037971 | 0.0 | 0.25 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176 -10.042999 -10.042999 51.193126 37.318791 36.533321 79.727266 -10.042999 0 1177 -10.042999 -10.042999 51.193126 37.318791 36.533321 79.727266 -10.042999 0 Loop time of 1.53412 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 = -10.0429988247 -10.0429988247 -10.0429988247 Force two-norm initial, final = 0.315 0.315 Force max component initial, final = 0.209298 0.209298 Final line search alpha, max atom move = 9.11307e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 95.78 Neigh | 0.040441 | 0.040441 | 0.040441 | 0.0 | 2.64 Comm | 0.018787 | 0.018787 | 0.018787 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.005518 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177 -10.038661 -10.038661 60.247171 37.066075 36.454517 107.22092 -10.038661 0 1178 -10.038661 -10.038661 60.247171 37.066075 36.454517 107.22092 -10.038661 0 Loop time of 1.52971 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 = -10.0386605412 -10.0386605412 -10.0386605412 Force two-norm initial, final = 0.360702 0.360702 Force max component initial, final = 0.281474 0.281474 Final line search alpha, max atom move = 6.77629e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 95.50 Neigh | 0.040546 | 0.040546 | 0.040546 | 0.0 | 2.65 Comm | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02591 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 1178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178 -10.03833 -10.03833 60.951249 37.233336 36.184523 109.43589 -10.03833 0 1179 -10.03833 -10.03833 60.951249 37.233336 36.184523 109.43589 -10.03833 0 Loop time of 1.52989 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 = -10.0383301841 -10.0383301841 -10.0383301841 Force two-norm initial, final = 0.364725 0.364725 Force max component initial, final = 0.287288 0.287288 Final line search alpha, max atom move = 6.63914e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4772 | 1.4772 | 1.4772 | 0.0 | 96.56 Neigh | 0.024155 | 0.024155 | 0.024155 | 0.0 | 1.58 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005564 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179 -10.033391 -10.033391 71.075157 36.41845 36.154259 140.65276 -10.033391 0 1180 -10.033391 -10.033391 71.075157 36.41845 36.154259 140.65276 -10.033391 0 Loop time of 1.53071 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 = -10.0333905886 -10.0333905886 -10.0333905886 Force two-norm initial, final = 0.426621 0.426621 Force max component initial, final = 0.369238 0.369238 Final line search alpha, max atom move = 5.16563e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 97.89 Neigh | 0.0037241 | 0.0037241 | 0.0037241 | 0.0 | 0.24 Comm | 0.0024569 | 0.0024569 | 0.0024569 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Other | | 0.02593 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180 -10.028242 -10.028242 81.604724 34.893461 36.165585 173.75513 -10.028242 0 1181 -10.028242 -10.028242 81.604724 34.893461 36.165585 173.75513 -10.028242 0 Loop time of 1.52978 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 = -10.0282422476 -10.0282422476 -10.0282422476 Force two-norm initial, final = 0.498932 0.498932 Force max component initial, final = 0.456138 0.456138 Final line search alpha, max atom move = 4.18152e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4814 | 1.4814 | 1.4814 | 0.0 | 96.84 Neigh | 0.0036643 | 0.0036643 | 0.0036643 | 0.0 | 0.24 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.02177 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181 -10.022967 -10.022967 92.173525 32.855891 36.255644 207.40904 -10.022967 0 1182 -10.022967 -10.022967 92.173525 32.855891 36.255644 207.40904 -10.022967 0 Loop time of 1.52886 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 = -10.0229667103 -10.0229667103 -10.0229667103 Force two-norm initial, final = 0.577038 0.577038 Force max component initial, final = 0.544485 0.544485 Final line search alpha, max atom move = 3.50303e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 96.57 Neigh | 0.044462 | 0.044462 | 0.044462 | 0.0 | 2.91 Comm | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.005552 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182 -10.017979 -10.017979 102.12868 30.4798 36.415248 239.49098 -10.017979 0 1183 -10.017979 -10.017979 102.12868 30.4798 36.415248 239.49098 -10.017979 0 Loop time of 1.60304 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 = -10.0179786388 -10.0179786388 -10.0179786388 Force two-norm initial, final = 0.65431 0.65431 Force max component initial, final = 0.628706 0.628706 Final line search alpha, max atom move = 1.51688e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4928 | 1.4928 | 1.4928 | 0.0 | 93.13 Neigh | 0.02418 | 0.02418 | 0.02418 | 0.0 | 1.51 Comm | 0.059725 | 0.059725 | 0.059725 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Other | | 0.02621 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183 -10.013555 -10.013555 110.91335 28.042361 36.51117 268.18651 -10.013555 0 1184 -10.013555 -10.013555 110.91335 28.042361 36.51117 268.18651 -10.013555 0 Loop time of 1.60252 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 = -10.013555132 -10.013555132 -10.013555132 Force two-norm initial, final = 0.725031 0.725031 Force max component initial, final = 0.704037 0.704037 Final line search alpha, max atom move = 1.35458e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5293 | 1.5293 | 1.5293 | 0.0 | 95.43 Neigh | 0.044431 | 0.044431 | 0.044431 | 0.0 | 2.77 Comm | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68422 ave 68422 max 68422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68422 Ave neighs/atom = 589.845 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 : 1184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184 -10.009999 -10.009999 117.97115 25.837724 36.642055 291.43367 -10.009999 0 1185 -10.009999 -10.009999 117.97115 25.837724 36.642055 291.43367 -10.009999 0 Loop time of 1.60751 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 = -10.009999001 -10.009999001 -10.009999001 Force two-norm initial, final = 0.783177 0.783177 Force max component initial, final = 0.765065 0.765065 Final line search alpha, max atom move = 1.24653e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.514 | 1.514 | 1.514 | 0.0 | 94.18 Neigh | 0.044372 | 0.044372 | 0.044372 | 0.0 | 2.76 Comm | 0.022944 | 0.022944 | 0.022944 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02612 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185 -10.007598 -10.007598 122.8076 24.122736 36.697739 307.60233 -10.007598 0 1186 -10.007598 -10.007598 122.8076 24.122736 36.697739 307.60233 -10.007598 0 Loop time of 1.60766 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 = -10.0075978126 -10.0075978126 -10.0075978126 Force two-norm initial, final = 0.823951 0.823951 Force max component initial, final = 0.80751 0.80751 Final line search alpha, max atom move = 1.18101e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5588 | 1.5588 | 1.5588 | 0.0 | 96.96 Neigh | 0.024187 | 0.024187 | 0.024187 | 0.0 | 1.50 Comm | 0.0025334 | 0.0025334 | 0.0025334 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02205 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186 -10.006452 -10.006452 125.1491 23.209914 36.711874 315.52551 -10.006452 0 1187 -10.006452 -10.006452 125.1491 23.209914 36.711874 315.52551 -10.006452 0 Loop time of 1.59811 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 = -10.0064516262 -10.0064516262 -10.0064516262 Force two-norm initial, final = 0.844015 0.844015 Force max component initial, final = 0.82831 0.82831 Final line search alpha, max atom move = 1.15135e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 92.61 Neigh | 0.040346 | 0.040346 | 0.040346 | 0.0 | 2.52 Comm | 0.035148 | 0.035148 | 0.035148 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.04258 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187 -10.006511 -10.006511 124.93495 23.355436 36.810234 314.63917 -10.006511 0 1188 -10.006511 -10.006511 124.93495 23.355436 36.810234 314.63917 -10.006511 0 Loop time of 1.60303 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 = -10.006510963 -10.006510963 -10.006510963 Force two-norm initial, final = 0.841807 0.841807 Force max component initial, final = 0.825983 0.825983 Final line search alpha, max atom move = 1.15459e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5338 | 1.5338 | 1.5338 | 0.0 | 95.68 Neigh | 0.04457 | 0.04457 | 0.04457 | 0.0 | 2.78 Comm | 0.018843 | 0.018843 | 0.018843 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.005776 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188 -10.008004 -10.008004 122.0027 24.282274 36.803465 304.92235 -10.008004 0 1189 -10.008004 -10.008004 122.0027 24.282274 36.803465 304.92235 -10.008004 0 Loop time of 1.60302 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 = -10.0080039904 -10.0080039904 -10.0080039904 Force two-norm initial, final = 0.817182 0.817182 Force max component initial, final = 0.800475 0.800475 Final line search alpha, max atom move = 1.19139e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 96.71 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 2.77 Comm | 0.0025284 | 0.0025284 | 0.0025284 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.005728 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189 -10.010662 -10.010662 116.67695 26.074595 36.772633 287.18362 -10.010662 0 1190 -10.010662 -10.010662 116.67695 26.074595 36.772633 287.18362 -10.010662 0 Loop time of 1.6047 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 = -10.0106619478 -10.0106619478 -10.0106619478 Force two-norm initial, final = 0.772506 0.772506 Force max component initial, final = 0.753908 0.753908 Final line search alpha, max atom move = 1.26498e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 96.70 Neigh | 0.0038278 | 0.0038278 | 0.0038278 | 0.0 | 0.24 Comm | 0.0025637 | 0.0025637 | 0.0025637 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Other | | 0.04654 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190 -10.014328 -10.014328 109.29212 28.406917 36.720621 262.74883 -10.014328 0 1191 -10.014328 -10.014328 109.29212 28.406917 36.720621 262.74883 -10.014328 0 Loop time of 1.62618 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 = -10.014328472 -10.014328472 -10.014328472 Force two-norm initial, final = 0.711583 0.711583 Force max component initial, final = 0.689762 0.689762 Final line search alpha, max atom move = 1.38261e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5732 | 1.5732 | 1.5732 | 0.0 | 96.74 Neigh | 0.044644 | 0.044644 | 0.044644 | 0.0 | 2.75 Comm | 0.0025241 | 0.0025241 | 0.0025241 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.005752 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191 -10.018846 -10.018846 100.25605 30.873069 36.633525 233.26157 -10.018846 0 1192 -10.018846 -10.018846 100.25605 30.873069 36.633525 233.26157 -10.018846 0 Loop time of 1.60346 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 = -10.0188463835 -10.0188463835 -10.0188463835 Force two-norm initial, final = 0.639211 0.639211 Force max component initial, final = 0.612353 0.612353 Final line search alpha, max atom move = 1.55739e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 93.39 Neigh | 0.02426 | 0.02426 | 0.02426 | 0.0 | 1.51 Comm | 0.018755 | 0.018755 | 0.018755 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.06284 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68398 ave 68398 max 68398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68398 Ave neighs/atom = 589.638 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 : 1192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192 -10.023848 -10.023848 90.18096 33.227511 36.546236 200.76913 -10.023848 0 1193 -10.023848 -10.023848 90.18096 33.227511 36.546236 200.76913 -10.023848 0 Loop time of 1.52268 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 = -10.0238481924 -10.0238481924 -10.0238481924 Force two-norm initial, final = 0.561481 0.561481 Force max component initial, final = 0.527054 0.527054 Final line search alpha, max atom move = 3.61888e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4907 | 1.4907 | 1.4907 | 0.0 | 97.90 Neigh | 0.0037649 | 0.0037649 | 0.0037649 | 0.0 | 0.25 Comm | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193 -10.02906 -10.02906 79.621967 35.191187 36.497369 167.17734 -10.02906 0 1194 -10.02906 -10.02906 79.621967 35.191187 36.497369 167.17734 -10.02906 0 Loop time of 1.52888 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 = -10.0290595977 -10.0290595977 -10.0290595977 Force two-norm initial, final = 0.484331 0.484331 Force max component initial, final = 0.43887 0.43887 Final line search alpha, max atom move = 4.34604e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 96.57 Neigh | 0.0037181 | 0.0037181 | 0.0037181 | 0.0 | 0.24 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194 -10.034114 -10.034114 69.190225 36.676763 36.481344 134.41257 -10.034114 0 1195 -10.034114 -10.034114 69.190225 36.676763 36.481344 134.41257 -10.034114 0 Loop time of 1.53121 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 = -10.0341142489 -10.0341142489 -10.0341142489 Force two-norm initial, final = 0.413946 0.413946 Force max component initial, final = 0.352857 0.352857 Final line search alpha, max atom move = 5.40545e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 97.89 Neigh | 0.0037727 | 0.0037727 | 0.0037727 | 0.0 | 0.25 Comm | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195 -10.038958 -10.038958 59.222238 37.357093 36.529917 103.7797 -10.038958 0 1196 -10.038958 -10.038958 59.222238 37.357093 36.529917 103.7797 -10.038958 0 Loop time of 1.52751 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 = -10.0389579983 -10.0389579983 -10.0389579983 Force two-norm initial, final = 0.354773 0.354773 Force max component initial, final = 0.27244 0.27244 Final line search alpha, max atom move = 7.00099e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 92.83 Neigh | 0.044529 | 0.044529 | 0.044529 | 0.0 | 2.92 Comm | 0.018671 | 0.018671 | 0.018671 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196 -10.043333 -10.043333 50.157044 37.348108 36.665858 76.457167 -10.043333 0 1197 -10.043333 -10.043333 50.157044 37.348108 36.665858 76.457167 -10.043333 0 Loop time of 1.51147 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 = -10.0433329673 -10.0433329673 -10.0433329673 Force two-norm initial, final = 0.310473 0.310473 Force max component initial, final = 0.200714 0.200714 Final line search alpha, max atom move = 9.50284e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 96.55 Neigh | 0.0036817 | 0.0036817 | 0.0036817 | 0.0 | 0.24 Comm | 0.0023375 | 0.0023375 | 0.0023375 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197 -10.047058 -10.047058 42.313823 36.73847 36.974303 53.228697 -10.047058 0 1198 -10.047058 -10.047058 42.313823 36.73847 36.974303 53.228697 -10.047058 0 Loop time of 1.53369 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 = -10.0470580747 -10.0470580747 -10.0470580747 Force two-norm initial, final = 0.282082 0.282082 Force max component initial, final = 0.139735 0.139735 Final line search alpha, max atom move = 1.36498e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 96.58 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 1.57 Comm | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198 -10.050057 -10.050057 35.868009 35.811858 37.431336 34.360833 -10.050057 0 1199 -10.050057 -10.050057 35.868009 35.811858 37.431336 34.360833 -10.050057 0 Loop time of 1.62449 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 = -10.0500572855 -10.0500572855 -10.0500572855 Force two-norm initial, final = 0.2674 0.2674 Force max component initial, final = 0.0982639 0.0982639 Final line search alpha, max atom move = 9.70524e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 93.21 Neigh | 0.020062 | 0.020062 | 0.020062 | 0.0 | 1.23 Comm | 0.063807 | 0.063807 | 0.063807 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Other | | 0.0263 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199 -10.052325 -10.052325 30.880193 34.596042 38.10698 19.937557 -10.052325 0 1200 -10.052325 -10.052325 30.880193 34.596042 38.10698 19.937557 -10.052325 0 Loop time of 1.58277 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 = -10.0523249958 -10.0523249958 -10.0523249958 Force two-norm initial, final = 0.262155 0.262155 Force max component initial, final = 0.100038 0.100038 Final line search alpha, max atom move = 9.53316e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022523 | 0.0022523 | 0.0022523 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.005693 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200 -10.053933 -10.053933 27.296715 33.125824 38.989233 9.7750885 -10.053933 0 1201 -10.053933 -10.053933 27.296715 33.125824 38.989233 9.7750885 -10.053933 0 Loop time of 1.57774 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 = -10.0539328989 -10.0539328989 -10.0539328989 Force two-norm initial, final = 0.261767 0.261767 Force max component initial, final = 0.102354 0.102354 Final line search alpha, max atom move = 9.31745e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5331 | 1.5331 | 1.5331 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022132 | 0.0022132 | 0.0022132 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.04235 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201 -10.054926 -10.054926 25.036827 31.586392 40.079686 3.444402 -10.054926 0 1202 -10.054926 -10.054926 25.036827 31.586392 40.079686 3.444402 -10.054926 0 Loop time of 1.57827 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 = -10.054925648 -10.054925648 -10.054925648 Force two-norm initial, final = 0.263046 0.263046 Force max component initial, final = 0.105216 0.105216 Final line search alpha, max atom move = 9.06395e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.06276 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202 -10.055322 -10.055322 24.000501 30.233823 41.353528 0.41415121 -10.055322 0 1203 -10.055322 -10.055322 24.000501 30.233823 41.353528 0.41415121 -10.055322 0 Loop time of 1.5037 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 = -10.0553217505 -10.0553217505 -10.0553217505 Force two-norm initial, final = 0.26439 0.26439 Force max component initial, final = 0.10856 0.10856 Final line search alpha, max atom move = 1.75695e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022486 | 0.022486 | 0.022486 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.0422 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203 -10.055376 -10.055376 23.877406 28.806978 42.700488 0.1247534 -10.055376 0 1204 -10.055376 -10.055376 23.877406 28.806978 42.700488 0.1247534 -10.055376 0 Loop time of 1.50589 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 = -10.0553757582 -10.0553757582 -10.0553757582 Force two-norm initial, final = 0.264899 0.264899 Force max component initial, final = 0.112096 0.112096 Final line search alpha, max atom move = 1.70153e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.06266 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204 -10.055187 -10.055187 24.45359 27.314494 44.210555 1.8357204 -10.055187 0 1205 -10.055187 -10.055187 24.45359 27.314494 44.210555 1.8357204 -10.055187 0 Loop time of 1.50938 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 = -10.0551870494 -10.0551870494 -10.0551870494 Force two-norm initial, final = 0.264843 0.264843 Force max component initial, final = 0.11606 0.11606 Final line search alpha, max atom move = 1.64341e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021694 | 0.0021694 | 0.0021694 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.005497 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205 -10.05468 -10.05468 25.63489 26.039566 45.845474 5.0196278 -10.05468 0 1206 -10.05468 -10.05468 25.63489 26.039566 45.845474 5.0196278 -10.05468 0 Loop time of 1.50904 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 = -10.0546804583 -10.0546804583 -10.0546804583 Force two-norm initial, final = 0.264859 0.264859 Force max component initial, final = 0.120352 0.120352 Final line search alpha, max atom move = 1.5848e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.005488 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206 -10.054099 -10.054099 27.079996 24.890296 47.323999 9.0256913 -10.054099 0 1207 -10.054099 -10.054099 27.079996 24.890296 47.323999 9.0256913 -10.054099 0 Loop time of 1.51436 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 = -10.0540994276 -10.0540994276 -10.0540994276 Force two-norm initial, final = 0.265019 0.265019 Force max component initial, final = 0.124234 0.124234 Final line search alpha, max atom move = 1.53529e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4289 | 1.4289 | 1.4289 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.06688 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207 -10.053445 -10.053445 28.63651 23.941725 48.760595 13.20721 -10.053445 0 1208 -10.053445 -10.053445 28.63651 23.941725 48.760595 13.20721 -10.053445 0 Loop time of 1.50825 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 = -10.0534451327 -10.0534451327 -10.0534451327 Force two-norm initial, final = 0.265754 0.265754 Force max component initial, final = 0.128005 0.128005 Final line search alpha, max atom move = 1.49006e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 1208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208 -10.052846 -10.052846 30.067891 23.158133 49.906696 17.138845 -10.052846 0 1209 -10.052846 -10.052846 30.067891 23.158133 49.906696 17.138845 -10.052846 0 Loop time of 1.50972 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 = -10.0528463989 -10.0528463989 -10.0528463989 Force two-norm initial, final = 0.266779 0.266779 Force max component initial, final = 0.131014 0.131014 Final line search alpha, max atom move = 1.45584e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021355 | 0.0021355 | 0.0021355 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.02173 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209 -10.052419 -10.052419 31.168696 22.547637 50.846769 20.111681 -10.052419 0 1210 -10.052419 -10.052419 31.168696 22.547637 50.846769 20.111681 -10.052419 0 Loop time of 1.50094 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 = -10.0524193093 -10.0524193093 -10.0524193093 Force two-norm initial, final = 0.267888 0.267888 Force max component initial, final = 0.133482 0.133482 Final line search alpha, max atom move = 1.42892e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.473 | 1.473 | 1.473 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021205 | 0.0021205 | 0.0021205 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210 -10.052119 -10.052119 31.884527 22.204709 51.402291 22.046581 -10.052119 0 1211 -10.052119 -10.052119 31.884527 22.204709 51.402291 22.046581 -10.052119 0 Loop time of 1.50118 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 = -10.0521193474 -10.0521193474 -10.0521193474 Force two-norm initial, final = 0.268737 0.268737 Force max component initial, final = 0.13494 0.13494 Final line search alpha, max atom move = 1.41348e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4732 | 1.4732 | 1.4732 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021732 | 0.0021732 | 0.0021732 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211 -10.051982 -10.051982 32.134664 22.144302 51.613644 22.646046 -10.051982 0 1212 -10.051982 -10.051982 32.134664 22.144302 51.613644 22.646046 -10.051982 0 Loop time of 1.48676 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 = -10.0519817747 -10.0519817747 -10.0519817747 Force two-norm initial, final = 0.269107 0.269107 Force max component initial, final = 0.135495 0.135495 Final line search alpha, max atom move = 1.40769e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212 -10.05206 -10.05206 31.86286 22.393297 51.387157 21.808127 -10.05206 0 1213 -10.05206 -10.05206 31.86286 22.393297 51.387157 21.808127 -10.05206 0 Loop time of 1.50515 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 = -10.0520596633 -10.0520596633 -10.0520596633 Force two-norm initial, final = 0.268789 0.268789 Force max component initial, final = 0.1349 0.1349 Final line search alpha, max atom move = 1.41389e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4242 | 1.4242 | 1.4242 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021343 | 0.0021343 | 0.0021343 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.07879 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213 -10.052477 -10.052477 30.99803 22.708134 50.739265 19.54669 -10.052477 0 1214 -10.052477 -10.052477 30.99803 22.708134 50.739265 19.54669 -10.052477 0 Loop time of 1.50865 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 = -10.0524769081 -10.0524769081 -10.0524769081 Force two-norm initial, final = 0.267749 0.267749 Force max component initial, final = 0.1332 0.1332 Final line search alpha, max atom move = 1.43195e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4805 | 1.4805 | 1.4805 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022589 | 0.022589 | 0.022589 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.005461 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214 -10.053074 -10.053074 29.72252 23.28045 49.720944 16.166167 -10.053074 0 1215 -10.053074 -10.053074 29.72252 23.28045 49.720944 16.166167 -10.053074 0 Loop time of 1.5091 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 = -10.053073985 -10.053073985 -10.053073985 Force two-norm initial, final = 0.26647 0.26647 Force max component initial, final = 0.130526 0.130526 Final line search alpha, max atom move = 1.46128e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4239 | 1.4239 | 1.4239 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.06258 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215 -10.053929 -10.053929 28.071246 23.861696 48.363689 11.988353 -10.053929 0 1216 -10.053929 -10.053929 28.071246 23.861696 48.363689 11.988353 -10.053929 0 Loop time of 1.50897 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 = -10.0539288845 -10.0539288845 -10.0539288845 Force two-norm initial, final = 0.265129 0.265129 Force max component initial, final = 0.126963 0.126963 Final line search alpha, max atom move = 1.50228e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.005417 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216 -10.054666 -10.054666 26.451709 24.809868 46.874603 7.6706567 -10.054666 0 1217 -10.054666 -10.054666 26.451709 24.809868 46.874603 7.6706567 -10.054666 0 Loop time of 1.50809 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 = -10.0546664584 -10.0546664584 -10.0546664584 Force two-norm initial, final = 0.264457 0.264457 Force max component initial, final = 0.123054 0.123054 Final line search alpha, max atom move = 1.55001e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022479 | 0.022479 | 0.022479 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020476 | 0.020476 | 0.020476 | 0.0 | 1.36 Other | | 0.005447 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217 -10.055272 -10.055272 25.016505 25.968461 45.326559 3.7544952 -10.055272 0 1218 -10.055272 -10.055272 25.016505 25.968461 45.326559 3.7544952 -10.055272 0 Loop time of 1.50978 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 = -10.055272249 -10.055272249 -10.055272249 Force two-norm initial, final = 0.264345 0.264345 Force max component initial, final = 0.11899 0.11899 Final line search alpha, max atom move = 1.60295e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4817 | 1.4817 | 1.4817 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022523 | 0.022523 | 0.022523 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.005472 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218 -10.055803 -10.055803 23.875767 27.273375 43.627109 0.72681678 -10.055803 0 1219 -10.055803 -10.055803 23.875767 27.273375 43.627109 0.72681678 -10.055803 0 Loop time of 1.50448 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 = -10.0558025554 -10.0558025554 -10.0558025554 Force two-norm initial, final = 0.264318 0.264318 Force max component initial, final = 0.114529 0.114529 Final line search alpha, max atom move = 1.66539e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4969 | 1.4969 | 1.4969 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.005406 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219 -10.055975 -10.055975 23.400469 28.730426 42.111758 -0.64077758 -10.055975 0 1220 -10.055975 -10.055975 23.400469 28.730426 42.111758 -0.64077758 -10.055975 0 Loop time of 1.50535 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 = -10.0559747612 -10.0559747612 -10.0559747612 Force two-norm initial, final = 0.264263 0.264263 Force max component initial, final = 0.110551 0.110551 Final line search alpha, max atom move = 1.72531e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220 -10.055862 -10.055862 23.684521 30.13822 40.746876 0.16846749 -10.055862 0 1221 -10.055862 -10.055862 23.684521 30.13822 40.746876 0.16846749 -10.055862 0 Loop time of 1.50433 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 = -10.0558619177 -10.0558619177 -10.0558619177 Force two-norm initial, final = 0.263537 0.263537 Force max component initial, final = 0.106968 0.106968 Final line search alpha, max atom move = 1.78311e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.04222 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221 -10.055247 -10.055247 25.02812 31.745384 39.489635 3.8493406 -10.055247 0 1222 -10.055247 -10.055247 25.02812 31.745384 39.489635 3.8493406 -10.055247 0 Loop time of 1.58006 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 = -10.0552467978 -10.0552467978 -10.0552467978 Force two-norm initial, final = 0.262225 0.262225 Force max component initial, final = 0.103667 0.103667 Final line search alpha, max atom move = 9.19938e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5146 | 1.5146 | 1.5146 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.04263 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222 -10.054099 -10.054099 27.565695 33.319817 38.446609 10.930661 -10.054099 0 1223 -10.054099 -10.054099 27.565695 33.319817 38.446609 10.930661 -10.054099 0 Loop time of 1.57932 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 = -10.0540989444 -10.0540989444 -10.0540989444 Force two-norm initial, final = 0.261049 0.261049 Force max component initial, final = 0.100929 0.100929 Final line search alpha, max atom move = 9.44895e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5508 | 1.5508 | 1.5508 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022662 | 0.0022662 | 0.0022662 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.02619 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223 -10.052363 -10.052363 31.418595 34.746474 37.609486 21.899827 -10.052363 0 1224 -10.052363 -10.052363 31.418595 34.746474 37.609486 21.899827 -10.052363 0 Loop time of 1.58127 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 = -10.0523628389 -10.0523628389 -10.0523628389 Force two-norm initial, final = 0.261941 0.261941 Force max component initial, final = 0.0987315 0.0987315 Final line search alpha, max atom move = 9.65927e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5287 | 1.5287 | 1.5287 | 0.0 | 96.67 Neigh | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 0.23 Comm | 0.022818 | 0.022818 | 0.022818 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224 -10.049853 -10.049853 36.766641 36.047997 36.996514 37.255412 -10.049853 0 1225 -10.049853 -10.049853 36.766641 36.047997 36.996514 37.255412 -10.049853 0 Loop time of 1.60137 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 = -10.0498525577 -10.0498525577 -10.0498525577 Force two-norm initial, final = 0.268684 0.268684 Force max component initial, final = 0.097802 0.097802 Final line search alpha, max atom move = 9.75107e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5121 | 1.5121 | 1.5121 | 0.0 | 94.42 Neigh | 0.044434 | 0.044434 | 0.044434 | 0.0 | 2.77 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.02194 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225 -10.046651 -10.046651 43.535481 36.981167 36.596393 57.028883 -10.046651 0 1226 -10.046651 -10.046651 43.535481 36.981167 36.596393 57.028883 -10.046651 0 Loop time of 1.51174 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 = -10.0466511699 -10.0466511699 -10.0466511699 Force two-norm initial, final = 0.285717 0.285717 Force max component initial, final = 0.149711 0.149711 Final line search alpha, max atom move = 1.27402e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 94.38 Neigh | 0.040444 | 0.040444 | 0.040444 | 0.0 | 2.68 Comm | 0.0023479 | 0.0023479 | 0.0023479 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016354 | 0.016354 | 0.016354 | 0.0 | 1.08 Other | | 0.02583 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226 -10.042781 -10.042781 51.640174 37.489833 36.336411 81.094277 -10.042781 0 1227 -10.042781 -10.042781 51.640174 37.489833 36.336411 81.094277 -10.042781 0 Loop time of 1.50912 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 = -10.0427812349 -10.0427812349 -10.0427812349 Force two-norm initial, final = 0.317015 0.317015 Force max component initial, final = 0.212887 0.212887 Final line search alpha, max atom move = 8.95945e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 95.43 Neigh | 0.0037768 | 0.0037768 | 0.0037768 | 0.0 | 0.25 Comm | 0.022858 | 0.022858 | 0.022858 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.04228 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227 -10.038361 -10.038361 60.860797 37.257263 36.19586 109.12927 -10.038361 0 1228 -10.038361 -10.038361 60.860797 37.257263 36.19586 109.12927 -10.038361 0 Loop time of 1.53472 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 = -10.038361127 -10.038361127 -10.038361127 Force two-norm initial, final = 0.364182 0.364182 Force max component initial, final = 0.286484 0.286484 Final line search alpha, max atom move = 6.65779e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 99.23 Neigh | 0.0036418 | 0.0036418 | 0.0036418 | 0.0 | 0.24 Comm | 0.0025232 | 0.0025232 | 0.0025232 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.005645 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228 -10.038185 -10.038185 61.222095 37.351072 36.064919 110.25029 -10.038185 0 1229 -10.038185 -10.038185 61.222095 37.351072 36.064919 110.25029 -10.038185 0 Loop time of 1.52765 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 = -10.0381849372 -10.0381849372 -10.0381849372 Force two-norm initial, final = 0.366247 0.366247 Force max component initial, final = 0.289426 0.289426 Final line search alpha, max atom move = 6.5901e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 91.23 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 2.91 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.06668 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229 -10.033303 -10.033303 71.353626 36.486244 35.9217 141.65294 -10.033303 0 1230 -10.033303 -10.033303 71.353626 36.486244 35.9217 141.65294 -10.033303 0 Loop time of 1.52941 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 = -10.0333032717 -10.0333032717 -10.0333032717 Force two-norm initial, final = 0.428637 0.428637 Force max component initial, final = 0.371864 0.371864 Final line search alpha, max atom move = 5.12916e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 96.57 Neigh | 0.0037 | 0.0037 | 0.0037 | 0.0 | 0.24 Comm | 0.043235 | 0.043235 | 0.043235 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.00545 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230 -10.028033 -10.028033 82.030066 35.000586 35.955508 175.1341 -10.028033 0 1231 -10.028033 -10.028033 82.030066 35.000586 35.955508 175.1341 -10.028033 0 Loop time of 1.50184 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 = -10.0280328556 -10.0280328556 -10.0280328556 Force two-norm initial, final = 0.502041 0.502041 Force max component initial, final = 0.459758 0.459758 Final line search alpha, max atom move = 4.14859e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4497 | 1.4497 | 1.4497 | 0.0 | 96.53 Neigh | 0.0036659 | 0.0036659 | 0.0036659 | 0.0 | 0.24 Comm | 0.043008 | 0.043008 | 0.043008 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.005398 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231 -10.022732 -10.022732 92.67323 32.95958 35.995359 209.06475 -10.022732 0 1232 -10.022732 -10.022732 92.67323 32.95958 35.995359 209.06475 -10.022732 0 Loop time of 1.53424 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0227317892 -10.0227317892 -10.0227317892 Force two-norm initial, final = 0.580937 0.580937 Force max component initial, final = 0.548832 0.548832 Final line search alpha, max atom move = 3.47529e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 97.91 Neigh | 0.0036669 | 0.0036669 | 0.0036669 | 0.0 | 0.24 Comm | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232 -10.017697 -10.017697 102.71794 30.593075 36.061334 241.4994 -10.017697 0 1233 -10.017697 -10.017697 102.71794 30.593075 36.061334 241.4994 -10.017697 0 Loop time of 1.60551 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 = -10.0176974278 -10.0176974278 -10.0176974278 Force two-norm initial, final = 0.659169 0.659169 Force max component initial, final = 0.633978 0.633978 Final line search alpha, max atom move = 1.50427e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4948 | 1.4948 | 1.4948 | 0.0 | 93.10 Neigh | 0.024728 | 0.024728 | 0.024728 | 0.0 | 1.54 Comm | 0.039329 | 0.039329 | 0.039329 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.04663 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233 -10.013268 -10.013268 111.55831 28.104822 36.131826 270.43827 -10.013268 0 1234 -10.013268 -10.013268 111.55831 28.104822 36.131826 270.43827 -10.013268 0 Loop time of 1.60078 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 = -10.0132684631 -10.0132684631 -10.0132684631 Force two-norm initial, final = 0.730569 0.730569 Force max component initial, final = 0.709948 0.709948 Final line search alpha, max atom move = 1.3433e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4912 | 1.4912 | 1.4912 | 0.0 | 93.15 Neigh | 0.040364 | 0.040364 | 0.040364 | 0.0 | 2.52 Comm | 0.0024934 | 0.0024934 | 0.0024934 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.06671 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68414 ave 68414 max 68414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68414 Ave neighs/atom = 589.776 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 : 1234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234 -10.009662 -10.009662 118.701 25.876348 36.259692 293.96695 -10.009662 0 1235 -10.009662 -10.009662 118.701 25.876348 36.259692 293.96695 -10.009662 0 Loop time of 1.59708 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 = -10.0096617395 -10.0096617395 -10.0096617395 Force two-norm initial, final = 0.78949 0.78949 Force max component initial, final = 0.771715 0.771715 Final line search alpha, max atom move = 1.23579e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5035 | 1.5035 | 1.5035 | 0.0 | 94.14 Neigh | 0.04453 | 0.04453 | 0.04453 | 0.0 | 2.79 Comm | 0.002502 | 0.002502 | 0.002502 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.04645 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235 -10.007197 -10.007197 123.62471 24.108722 36.412867 310.35255 -10.007197 0 1236 -10.007197 -10.007197 123.62471 24.108722 36.412867 310.35255 -10.007197 0 Loop time of 1.60841 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 = -10.0071967353 -10.0071967353 -10.0071967353 Force two-norm initial, final = 0.83088 0.83088 Force max component initial, final = 0.81473 0.81473 Final line search alpha, max atom move = 1.17054e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 96.71 Neigh | 0.024141 | 0.024141 | 0.024141 | 0.0 | 1.50 Comm | 0.0025489 | 0.0025489 | 0.0025489 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.02621 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9201 ave 9201 max 9201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 1236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236 -10.005958 -10.005958 126.06532 23.246862 36.460948 318.48814 -10.005958 0 1237 -10.005958 -10.005958 126.06532 23.246862 36.460948 318.48814 -10.005958 0 Loop time of 1.62467 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 = -10.0059580569 -10.0059580569 -10.0059580569 Force two-norm initial, final = 0.85153 0.85153 Force max component initial, final = 0.836087 0.836087 Final line search alpha, max atom move = 1.14064e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5757 | 1.5757 | 1.5757 | 0.0 | 96.99 Neigh | 0.040374 | 0.040374 | 0.040374 | 0.0 | 2.49 Comm | 0.0026207 | 0.0026207 | 0.0026207 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.00 Other | | 0.005887 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237 -10.006073 -10.006073 125.82546 23.359727 36.454276 317.66238 -10.006073 0 1238 -10.006073 -10.006073 125.82546 23.359727 36.454276 317.66238 -10.006073 0 Loop time of 1.60349 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 = -10.0060732123 -10.0060732123 -10.0060732123 Force two-norm initial, final = 0.849436 0.849436 Force max component initial, final = 0.83392 0.83392 Final line search alpha, max atom move = 1.1436e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5096 | 1.5096 | 1.5096 | 0.0 | 94.15 Neigh | 0.0037961 | 0.0037961 | 0.0037961 | 0.0 | 0.24 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.06694 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238 -10.007604 -10.007604 122.86839 24.261724 36.422758 307.92069 -10.007604 0 1239 -10.007604 -10.007604 122.86839 24.261724 36.422758 307.92069 -10.007604 0 Loop time of 1.59918 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 = -10.0076038725 -10.0076038725 -10.0076038725 Force two-norm initial, final = 0.824706 0.824706 Force max component initial, final = 0.808346 0.808346 Final line search alpha, max atom move = 1.17978e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5465 | 1.5465 | 1.5465 | 0.0 | 96.71 Neigh | 0.024148 | 0.024148 | 0.024148 | 0.0 | 1.51 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.005591 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239 -10.010271 -10.010271 117.52615 26.075721 36.393845 290.10888 -10.010271 0 1240 -10.010271 -10.010271 117.52615 26.075721 36.393845 290.10888 -10.010271 0 Loop time of 1.60414 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 = -10.0102710705 -10.0102710705 -10.0102710705 Force two-norm initial, final = 0.779791 0.779791 Force max component initial, final = 0.761587 0.761587 Final line search alpha, max atom move = 1.25222e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5392 | 1.5392 | 1.5392 | 0.0 | 95.95 Neigh | 0.0036659 | 0.0036659 | 0.0036659 | 0.0 | 0.23 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.04238 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240 -10.013919 -10.013919 110.13306 28.429271 36.41263 265.55728 -10.013919 0 1241 -10.013919 -10.013919 110.13306 28.429271 36.41263 265.55728 -10.013919 0 Loop time of 1.59957 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 = -10.0139192234 -10.0139192234 -10.0139192234 Force two-norm initial, final = 0.718511 0.718511 Force max component initial, final = 0.697135 0.697135 Final line search alpha, max atom move = 1.36799e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5261 | 1.5261 | 1.5261 | 0.0 | 95.41 Neigh | 0.044614 | 0.044614 | 0.044614 | 0.0 | 2.79 Comm | 0.0025725 | 0.0025725 | 0.0025725 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02619 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241 -10.018488 -10.018488 101.02439 30.904723 36.342903 235.82556 -10.018488 0 1242 -10.018488 -10.018488 101.02439 30.904723 36.342903 235.82556 -10.018488 0 Loop time of 1.60875 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 = -10.0184880099 -10.0184880099 -10.0184880099 Force two-norm initial, final = 0.645402 0.645402 Force max component initial, final = 0.619084 0.619084 Final line search alpha, max atom move = 1.54046e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5801 | 1.5801 | 1.5801 | 0.0 | 98.22 Neigh | 0.0038409 | 0.0038409 | 0.0038409 | 0.0 | 0.24 Comm | 0.018895 | 0.018895 | 0.018895 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.005842 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242 -10.02347 -10.02347 90.920854 33.294103 36.339848 203.12861 -10.02347 0 1243 -10.02347 -10.02347 90.920854 33.294103 36.339848 203.12861 -10.02347 0 Loop time of 1.53346 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 = -10.0234698429 -10.0234698429 -10.0234698429 Force two-norm initial, final = 0.567035 0.567035 Force max component initial, final = 0.533248 0.533248 Final line search alpha, max atom move = 3.57685e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 93.91 Neigh | 0.024226 | 0.024226 | 0.024226 | 0.0 | 1.58 Comm | 0.0024066 | 0.0024066 | 0.0024066 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.06668 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243 -10.028686 -10.028686 80.307106 35.335658 36.303926 169.28173 -10.028686 0 1244 -10.028686 -10.028686 80.307106 35.335658 36.303926 169.28173 -10.028686 0 Loop time of 1.53476 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 = -10.0286856266 -10.0286856266 -10.0286856266 Force two-norm initial, final = 0.489076 0.489076 Force max component initial, final = 0.444394 0.444394 Final line search alpha, max atom move = 4.29202e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 94.43 Neigh | 0.040836 | 0.040836 | 0.040836 | 0.0 | 2.66 Comm | 0.022817 | 0.022817 | 0.022817 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.02183 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244 -10.033867 -10.033867 69.722085 36.777242 36.292438 136.09658 -10.033867 0 1245 -10.033867 -10.033867 69.722085 36.777242 36.292438 136.09658 -10.033867 0 Loop time of 1.51315 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 = -10.0338666065 -10.0338666065 -10.0338666065 Force two-norm initial, final = 0.417391 0.417391 Force max component initial, final = 0.357277 0.357277 Final line search alpha, max atom move = 5.33856e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 96.81 Neigh | 0.0037522 | 0.0037522 | 0.0037522 | 0.0 | 0.25 Comm | 0.0024486 | 0.0024486 | 0.0024486 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020379 | 0.020379 | 0.020379 | 0.0 | 1.35 Other | | 0.02175 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245 -10.038701 -10.038701 59.700255 37.506861 36.413243 105.18066 -10.038701 0 1246 -10.038701 -10.038701 59.700255 37.506861 36.413243 105.18066 -10.038701 0 Loop time of 1.52953 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 = -10.0387013707 -10.0387013707 -10.0387013707 Force two-norm initial, final = 0.357334 0.357334 Force max component initial, final = 0.276118 0.276118 Final line search alpha, max atom move = 6.90774e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 95.22 Neigh | 0.024283 | 0.024283 | 0.024283 | 0.0 | 1.59 Comm | 0.022877 | 0.022877 | 0.022877 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246 -10.043125 -10.043125 50.53516 37.440552 36.580857 77.58407 -10.043125 0 1247 -10.043125 -10.043125 50.53516 37.440552 36.580857 77.58407 -10.043125 0 Loop time of 1.5342 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 = -10.0431252614 -10.0431252614 -10.0431252614 Force two-norm initial, final = 0.31211 0.31211 Force max component initial, final = 0.203672 0.203672 Final line search alpha, max atom move = 9.36481e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 95.51 Neigh | 0.0037782 | 0.0037782 | 0.0037782 | 0.0 | 0.25 Comm | 0.0024056 | 0.0024056 | 0.0024056 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.06268 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68494 ave 68494 max 68494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68494 Ave neighs/atom = 590.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247 -10.046957 -10.046957 42.547089 36.804944 36.876189 53.960136 -10.046957 0 1248 -10.046957 -10.046957 42.547089 36.804944 36.876189 53.960136 -10.046957 0 Loop time of 1.53429 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 = -10.0469574853 -10.0469574853 -10.0469574853 Force two-norm initial, final = 0.282765 0.282765 Force max component initial, final = 0.141655 0.141655 Final line search alpha, max atom move = 1.34648e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4491 | 1.4491 | 1.4491 | 0.0 | 94.44 Neigh | 0.0038002 | 0.0038002 | 0.0038002 | 0.0 | 0.25 Comm | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.07898 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248 -10.049994 -10.049994 36.010205 35.852452 37.358507 34.819656 -10.049994 0 1249 -10.049994 -10.049994 36.010205 35.852452 37.358507 34.819656 -10.049994 0 Loop time of 1.60349 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 = -10.0499936729 -10.0499936729 -10.0499936729 Force two-norm initial, final = 0.267607 0.267607 Force max component initial, final = 0.0980727 0.0980727 Final line search alpha, max atom move = 9.72416e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4977 | 1.4977 | 1.4977 | 0.0 | 93.40 Neigh | 0.020058 | 0.020058 | 0.020058 | 0.0 | 1.25 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.06684 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249 -10.052296 -10.052296 30.934126 34.631668 38.044813 20.125897 -10.052296 0 1250 -10.052296 -10.052296 30.934126 34.631668 38.044813 20.125897 -10.052296 0 Loop time of 1.57468 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 = -10.0522959974 -10.0522959974 -10.0522959974 Force two-norm initial, final = 0.262151 0.262151 Force max component initial, final = 0.0998743 0.0998743 Final line search alpha, max atom move = 9.54874e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5301 | 1.5301 | 1.5301 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.04233 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250 -10.053946 -10.053946 27.257834 33.141356 38.934029 9.6981164 -10.053946 0 1251 -10.053946 -10.053946 27.257834 33.141356 38.934029 9.6981164 -10.053946 0 Loop time of 1.58432 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 = -10.0539464078 -10.0539464078 -10.0539464078 Force two-norm initial, final = 0.261735 0.261735 Force max component initial, final = 0.102209 0.102209 Final line search alpha, max atom move = 9.33066e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02269 | 0.02269 | 0.02269 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.005764 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251 -10.054961 -10.054961 24.922654 31.583484 40.070652 3.1138275 -10.054961 0 1252 -10.054961 -10.054961 24.922654 31.583484 40.070652 3.1138275 -10.054961 0 Loop time of 1.59608 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 = -10.0549610546 -10.0549610546 -10.0549610546 Force two-norm initial, final = 0.263139 0.263139 Force max component initial, final = 0.105193 0.105193 Final line search alpha, max atom move = 9.06599e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023208 | 0.0023208 | 0.0023208 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.03829 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68654 ave 68654 max 68654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68654 Ave neighs/atom = 591.845 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 : 1252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252 -10.055337 -10.055337 23.845155 30.230893 41.380726 -0.076151762 -10.055337 0 1253 -10.055337 -10.055337 23.845155 30.230893 41.380726 -0.076151762 -10.055337 0 Loop time of 1.49113 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 = -10.0553371736 -10.0553371736 -10.0553371736 Force two-norm initial, final = 0.264651 0.264651 Force max component initial, final = 0.108632 0.108632 Final line search alpha, max atom move = 1.75579e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021276 | 0.0021276 | 0.0021276 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253 -10.055371 -10.055371 23.684108 28.814589 42.84478 -0.60704579 -10.055371 0 1254 -10.055371 -10.055371 23.684108 28.814589 42.84478 -0.60704579 -10.055371 0 Loop time of 1.50476 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 = -10.0553705489 -10.0553705489 -10.0553705489 Force two-norm initial, final = 0.265398 0.265398 Force max component initial, final = 0.112475 0.112475 Final line search alpha, max atom move = 1.6958e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.06262 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254 -10.055295 -10.055295 24.123664 27.272289 44.288283 0.81041969 -10.055295 0 1255 -10.055295 -10.055295 24.123664 27.272289 44.288283 0.81041969 -10.055295 0 Loop time of 1.50969 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 = -10.0552952279 -10.0552952279 -10.0552952279 Force two-norm initial, final = 0.265285 0.265285 Force max component initial, final = 0.116265 0.116265 Final line search alpha, max atom move = 1.64052e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.0054 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255 -10.054903 -10.054903 25.172094 25.969245 45.745805 3.8012316 -10.054903 0 1256 -10.054903 -10.054903 25.172094 25.969245 45.745805 3.8012316 -10.054903 0 Loop time of 1.51035 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 = -10.0549027392 -10.0549027392 -10.0549027392 Force two-norm initial, final = 0.265058 0.265058 Force max component initial, final = 0.120091 0.120091 Final line search alpha, max atom move = 1.58826e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.06681 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256 -10.054353 -10.054353 26.552782 24.835141 47.237655 7.5855508 -10.054353 0 1257 -10.054353 -10.054353 26.552782 24.835141 47.237655 7.5855508 -10.054353 0 Loop time of 1.51058 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 = -10.0543529646 -10.0543529646 -10.0543529646 Force two-norm initial, final = 0.265143 0.265143 Force max component initial, final = 0.124007 0.124007 Final line search alpha, max atom move = 1.5381e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4457 | 1.4457 | 1.4457 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.04224 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257 -10.053707 -10.053707 28.069087 23.908809 48.672215 11.626235 -10.053707 0 1258 -10.053707 -10.053707 28.069087 23.908809 48.672215 11.626235 -10.053707 0 Loop time of 1.48443 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 = -10.0537066258 -10.0537066258 -10.0537066258 Force two-norm initial, final = 0.265746 0.265746 Force max component initial, final = 0.127773 0.127773 Final line search alpha, max atom move = 1.49276e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.436 | 1.436 | 1.436 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021269 | 0.0021269 | 0.0021269 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258 -10.05307 -10.05307 29.502739 23.160841 49.907944 15.439432 -10.05307 0 1259 -10.05307 -10.05307 29.502739 23.160841 49.907944 15.439432 -10.05307 0 Loop time of 1.48876 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 = -10.0530699738 -10.0530699738 -10.0530699738 Force two-norm initial, final = 0.266741 0.266741 Force max component initial, final = 0.131017 0.131017 Final line search alpha, max atom move = 1.4558e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259 -10.052677 -10.052677 30.559133 22.537347 50.82638 18.313673 -10.052677 0 1260 -10.052677 -10.052677 30.559133 22.537347 50.82638 18.313673 -10.052677 0 Loop time of 1.50967 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 = -10.052677327 -10.052677327 -10.052677327 Force two-norm initial, final = 0.267669 0.267669 Force max component initial, final = 0.133428 0.133428 Final line search alpha, max atom move = 1.42949e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4817 | 1.4817 | 1.4817 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.005444 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260 -10.052386 -10.052386 31.259441 22.196904 51.384457 20.196963 -10.052386 0 1261 -10.052386 -10.052386 31.259441 22.196904 51.384457 20.196963 -10.052386 0 Loop time of 1.51238 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 = -10.0523857632 -10.0523857632 -10.0523857632 Force two-norm initial, final = 0.268423 0.268423 Force max component initial, final = 0.134893 0.134893 Final line search alpha, max atom move = 1.41397e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.06275 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261 -10.052288 -10.052288 31.47969 22.092406 51.587583 20.75908 -10.052288 0 1262 -10.052288 -10.052288 31.47969 22.092406 51.587583 20.75908 -10.052288 0 Loop time of 1.50838 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 = -10.0522876001 -10.0522876001 -10.0522876001 Force two-norm initial, final = 0.268712 0.268712 Force max component initial, final = 0.135426 0.135426 Final line search alpha, max atom move = 1.4084e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262 -10.052339 -10.052339 31.237143 22.336349 51.393608 19.981471 -10.052339 0 1263 -10.052339 -10.052339 31.237143 22.336349 51.393608 19.981471 -10.052339 0 Loop time of 1.50435 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 = -10.0523390948 -10.0523390948 -10.0523390948 Force two-norm initial, final = 0.268487 0.268487 Force max component initial, final = 0.134917 0.134917 Final line search alpha, max atom move = 1.41372e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.005368 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263 -10.052722 -10.052722 30.415992 22.67837 50.76475 17.804856 -10.052722 0 1264 -10.052722 -10.052722 30.415992 22.67837 50.76475 17.804856 -10.052722 0 Loop time of 1.48867 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 = -10.0527219524 -10.0527219524 -10.0527219524 Force two-norm initial, final = 0.267605 0.267605 Force max component initial, final = 0.133266 0.133266 Final line search alpha, max atom move = 1.43123e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264 -10.05332 -10.05332 29.164539 23.211317 49.714058 14.568243 -10.05332 0 1265 -10.05332 -10.05332 29.164539 23.211317 49.714058 14.568243 -10.05332 0 Loop time of 1.48415 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 = -10.0533199451 -10.0533199451 -10.0533199451 Force two-norm initial, final = 0.266421 0.266421 Force max component initial, final = 0.130508 0.130508 Final line search alpha, max atom move = 1.46148e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02177 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265 -10.054111 -10.054111 27.592533 23.830051 48.389431 10.558117 -10.054111 0 1266 -10.054111 -10.054111 27.592533 23.830051 48.389431 10.558117 -10.054111 0 Loop time of 1.51149 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 = -10.0541110678 -10.0541110678 -10.0541110678 Force two-norm initial, final = 0.265312 0.265312 Force max component initial, final = 0.127031 0.127031 Final line search alpha, max atom move = 1.50149e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4833 | 1.4833 | 1.4833 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.005533 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266 -10.05486 -10.05486 25.999233 24.759809 46.855658 6.3822327 -10.05486 0 1267 -10.05486 -10.05486 25.999233 24.759809 46.855658 6.3822327 -10.05486 0 Loop time of 1.53089 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 = -10.0548603455 -10.0548603455 -10.0548603455 Force two-norm initial, final = 0.264693 0.264693 Force max component initial, final = 0.123004 0.123004 Final line search alpha, max atom move = 1.55064e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021706 | 0.0021706 | 0.0021706 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267 -10.055477 -10.055477 24.594045 25.890075 45.261738 2.6303221 -10.055477 0 1268 -10.055477 -10.055477 24.594045 25.890075 45.261738 2.6303221 -10.055477 0 Loop time of 1.50691 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 = -10.0554768579 -10.0554768579 -10.0554768579 Force two-norm initial, final = 0.264585 0.264585 Force max component initial, final = 0.11882 0.11882 Final line search alpha, max atom move = 1.60524e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021205 | 0.0021205 | 0.0021205 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268 -10.055918 -10.055918 23.561215 27.175485 43.680325 -0.17216491 -10.055918 0 1269 -10.055918 -10.055918 23.561215 27.175485 43.680325 -0.17216491 -10.055918 0 Loop time of 1.49779 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 = -10.0559179476 -10.0559179476 -10.0559179476 Force two-norm initial, final = 0.26469 0.26469 Force max component initial, final = 0.114669 0.114669 Final line search alpha, max atom move = 1.66336e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4698 | 1.4698 | 1.4698 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021574 | 0.0021574 | 0.0021574 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269 -10.056021 -10.056021 23.179094 28.683192 42.20218 -1.3480896 -10.056021 0 1270 -10.056021 -10.056021 23.179094 28.683192 42.20218 -1.3480896 -10.056021 0 Loop time of 1.50361 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 = -10.0560212987 -10.0560212987 -10.0560212987 Force two-norm initial, final = 0.264656 0.264656 Force max component initial, final = 0.110788 0.110788 Final line search alpha, max atom move = 1.72162e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4184 | 1.4184 | 1.4184 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079613 | 0.079613 | 0.079613 | 0.0 | 5.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.00556 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270 -10.055938 -10.055938 23.48182 30.090239 40.769551 -0.41433045 -10.055938 0 1271 -10.055938 -10.055938 23.48182 30.090239 40.769551 -0.41433045 -10.055938 0 Loop time of 1.50929 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 = -10.0559376079 -10.0559376079 -10.0559376079 Force two-norm initial, final = 0.26376 0.26376 Force max component initial, final = 0.107027 0.107027 Final line search alpha, max atom move = 1.78211e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04631 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271 -10.055294 -10.055294 24.887907 31.711913 39.506633 3.4451743 -10.055294 0 1272 -10.055294 -10.055294 24.887907 31.711913 39.506633 3.4451743 -10.055294 0 Loop time of 1.58279 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 = -10.0552940058 -10.0552940058 -10.0552940058 Force two-norm initial, final = 0.262338 0.262338 Force max component initial, final = 0.103712 0.103712 Final line search alpha, max atom move = 9.19542e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5338 | 1.5338 | 1.5338 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022752 | 0.0022752 | 0.0022752 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.04661 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272 -10.054137 -10.054137 27.473313 33.306103 38.412434 10.701403 -10.054137 0 1273 -10.054137 -10.054137 27.473313 33.306103 38.412434 10.701403 -10.054137 0 Loop time of 1.5769 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 = -10.0541369512 -10.0541369512 -10.0541369512 Force two-norm initial, final = 0.261027 0.261027 Force max component initial, final = 0.100839 0.100839 Final line search alpha, max atom move = 9.45736e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 1273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273 -10.052372 -10.052372 31.389174 34.756009 37.563254 21.84826 -10.052372 0 1274 -10.052372 -10.052372 31.389174 34.756009 37.563254 21.84826 -10.052372 0 Loop time of 1.60183 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 = -10.0523723658 -10.0523723658 -10.0523723658 Force two-norm initial, final = 0.261893 0.261893 Force max component initial, final = 0.0986102 0.0986102 Final line search alpha, max atom move = 9.67116e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 96.71 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 1.50 Comm | 0.0024693 | 0.0024693 | 0.0024693 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02612 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274 -10.049852 -10.049852 36.787212 36.077972 36.923752 37.359912 -10.049852 0 1275 -10.049852 -10.049852 36.787212 36.077972 36.923752 37.359912 -10.049852 0 Loop time of 1.60418 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 = -10.0498520142 -10.0498520142 -10.0498520142 Force two-norm initial, final = 0.268696 0.268696 Force max component initial, final = 0.0980764 0.0980764 Final line search alpha, max atom move = 9.72379e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 94.17 Neigh | 0.044584 | 0.044584 | 0.044584 | 0.0 | 2.78 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275 -10.046598 -10.046598 43.640212 37.041455 36.515718 57.363464 -10.046598 0 1276 -10.046598 -10.046598 43.640212 37.041455 36.515718 57.363464 -10.046598 0 Loop time of 1.51349 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 = -10.0465979753 -10.0465979753 -10.0465979753 Force two-norm initial, final = 0.286056 0.286056 Force max component initial, final = 0.150589 0.150589 Final line search alpha, max atom move = 1.26659e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 96.53 Neigh | 0.0036502 | 0.0036502 | 0.0036502 | 0.0 | 0.24 Comm | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Other | | 0.04635 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276 -10.042635 -10.042635 51.861898 37.599763 36.26416 81.72177 -10.042635 0 1277 -10.042635 -10.042635 51.861898 37.599763 36.26416 81.72177 -10.042635 0 Loop time of 1.5124 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 = -10.0426353441 -10.0426353441 -10.0426353441 Force two-norm initial, final = 0.31801 0.31801 Force max component initial, final = 0.214534 0.214534 Final line search alpha, max atom move = 8.89066e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4231 | 1.4231 | 1.4231 | 0.0 | 94.10 Neigh | 0.0036719 | 0.0036719 | 0.0036719 | 0.0 | 0.24 Comm | 0.043281 | 0.043281 | 0.043281 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.04224 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277 -10.038216 -10.038216 61.130762 37.383721 36.076759 109.93181 -10.038216 0 1278 -10.038216 -10.038216 61.130762 37.383721 36.076759 109.93181 -10.038216 0 Loop time of 1.52833 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 = -10.0382163161 -10.0382163161 -10.0382163161 Force two-norm initial, final = 0.365685 0.365685 Force max component initial, final = 0.28859 0.28859 Final line search alpha, max atom move = 6.60919e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 96.83 Neigh | 0.040494 | 0.040494 | 0.040494 | 0.0 | 2.65 Comm | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.005527 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278 -10.038218 -10.038218 61.127255 37.382805 36.078017 109.92094 -10.038218 0 1279 -10.038218 -10.038218 61.127255 37.382805 36.078017 109.92094 -10.038218 0 Loop time of 1.52808 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 = -10.0382180321 -10.0382180321 -10.0382180321 Force two-norm initial, final = 0.365665 0.365665 Force max component initial, final = 0.288562 0.288562 Final line search alpha, max atom move = 6.60984e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 96.84 Neigh | 0.040345 | 0.040345 | 0.040345 | 0.0 | 2.64 Comm | 0.0023754 | 0.0023754 | 0.0023754 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.005485 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279 -10.033361 -10.033361 71.235583 36.498517 35.92369 141.28454 -10.033361 0 1280 -10.033361 -10.033361 71.235583 36.498517 35.92369 141.28454 -10.033361 0 Loop time of 1.53355 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 = -10.0333605839 -10.0333605839 -10.0333605839 Force two-norm initial, final = 0.427863 0.427863 Force max component initial, final = 0.370897 0.370897 Final line search alpha, max atom move = 5.14253e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 95.50 Neigh | 0.0037792 | 0.0037792 | 0.0037792 | 0.0 | 0.25 Comm | 0.043291 | 0.043291 | 0.043291 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.02193 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280 -10.028092 -10.028092 81.908681 35.019681 35.957144 174.74922 -10.028092 0 1281 -10.028092 -10.028092 81.908681 35.019681 35.957144 174.74922 -10.028092 0 Loop time of 1.52827 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 = -10.028092354 -10.028092354 -10.028092354 Force two-norm initial, final = 0.501169 0.501169 Force max component initial, final = 0.458747 0.458747 Final line search alpha, max atom move = 4.15773e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4024 | 1.4024 | 1.4024 | 0.0 | 91.76 Neigh | 0.024077 | 0.024077 | 0.024077 | 0.0 | 1.58 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.083 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281 -10.022791 -10.022791 92.554248 32.983822 35.996892 208.68203 -10.022791 0 1282 -10.022791 -10.022791 92.554248 32.983822 35.996892 208.68203 -10.022791 0 Loop time of 1.51101 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 = -10.0227906114 -10.0227906114 -10.0227906114 Force two-norm initial, final = 0.580029 0.580029 Force max component initial, final = 0.547827 0.547827 Final line search alpha, max atom move = 3.48166e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.479 | 1.479 | 1.479 | 0.0 | 97.88 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 0.25 Comm | 0.0023978 | 0.0023978 | 0.0023978 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282 -10.017772 -10.017772 102.59258 30.603979 36.062339 241.11143 -10.017772 0 1283 -10.017772 -10.017772 102.59258 30.603979 36.062339 241.11143 -10.017772 0 Loop time of 1.59882 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 = -10.0177721157 -10.0177721157 -10.0177721157 Force two-norm initial, final = 0.658213 0.658213 Force max component initial, final = 0.63296 0.63296 Final line search alpha, max atom move = 1.50669e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5094 | 1.5094 | 1.5094 | 0.0 | 94.41 Neigh | 0.040335 | 0.040335 | 0.040335 | 0.0 | 2.52 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02611 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283 -10.013316 -10.013316 111.46297 28.130632 36.133722 270.12455 -10.013316 0 1284 -10.013316 -10.013316 111.46297 28.130632 36.133722 270.12455 -10.013316 0 Loop time of 1.60234 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 = -10.013316238 -10.013316238 -10.013316238 Force two-norm initial, final = 0.729789 0.729789 Force max component initial, final = 0.709125 0.709125 Final line search alpha, max atom move = 1.34486e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4965 | 1.4965 | 1.4965 | 0.0 | 93.40 Neigh | 0.044396 | 0.044396 | 0.044396 | 0.0 | 2.77 Comm | 0.018877 | 0.018877 | 0.018877 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.04246 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284 -10.009689 -10.009689 118.63389 25.911807 36.262237 293.72763 -10.009689 0 1285 -10.009689 -10.009689 118.63389 25.911807 36.262237 293.72763 -10.009689 0 Loop time of 1.6015 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 = -10.0096894511 -10.0096894511 -10.0096894511 Force two-norm initial, final = 0.788892 0.788892 Force max component initial, final = 0.771087 0.771087 Final line search alpha, max atom move = 1.23679e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5324 | 1.5324 | 1.5324 | 0.0 | 95.69 Neigh | 0.04441 | 0.04441 | 0.04441 | 0.0 | 2.77 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.00578 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285 -10.007222 -10.007222 123.57549 24.122523 36.415518 310.18842 -10.007222 0 1286 -10.007222 -10.007222 123.57549 24.122523 36.415518 310.18842 -10.007222 0 Loop time of 1.58203 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 = -10.0072215841 -10.0072215841 -10.0072215841 Force two-norm initial, final = 0.830465 0.830465 Force max component initial, final = 0.814299 0.814299 Final line search alpha, max atom move = 1.17116e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5128 | 1.5128 | 1.5128 | 0.0 | 95.63 Neigh | 0.0036659 | 0.0036659 | 0.0036659 | 0.0 | 0.23 Comm | 0.059655 | 0.059655 | 0.059655 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.005793 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9201 ave 9201 max 9201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 1286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286 -10.005959 -10.005959 126.052 23.267037 36.469351 318.41963 -10.005959 0 1287 -10.005959 -10.005959 126.052 23.267037 36.469351 318.41963 -10.005959 0 Loop time of 1.58154 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 = -10.0059587086 -10.0059587086 -10.0059587086 Force two-norm initial, final = 0.851361 0.851361 Force max component initial, final = 0.835908 0.835908 Final line search alpha, max atom move = 1.14088e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 96.67 Neigh | 0.024122 | 0.024122 | 0.024122 | 0.0 | 1.53 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.005675 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287 -10.006069 -10.006069 125.83406 23.353437 36.457622 317.69112 -10.006069 0 1288 -10.006069 -10.006069 125.83406 23.353437 36.457622 317.69112 -10.006069 0 Loop time of 1.59894 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 = -10.0060688691 -10.0060688691 -10.0060688691 Force two-norm initial, final = 0.849509 0.849509 Force max component initial, final = 0.833995 0.833995 Final line search alpha, max atom move = 1.1435e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4889 | 1.4889 | 1.4889 | 0.0 | 93.12 Neigh | 0.020175 | 0.020175 | 0.020175 | 0.0 | 1.26 Comm | 0.0025382 | 0.0025382 | 0.0025382 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.08728 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288 -10.007585 -10.007585 122.90545 24.245948 36.426299 308.04409 -10.007585 0 1289 -10.007585 -10.007585 122.90545 24.245948 36.426299 308.04409 -10.007585 0 Loop time of 1.59502 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 = -10.0075851617 -10.0075851617 -10.0075851617 Force two-norm initial, final = 0.825019 0.825019 Force max component initial, final = 0.80867 0.80867 Final line search alpha, max atom move = 1.17931e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5091 | 1.5091 | 1.5091 | 0.0 | 94.61 Neigh | 0.044504 | 0.044504 | 0.044504 | 0.0 | 2.79 Comm | 0.019338 | 0.019338 | 0.019338 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02202 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289 -10.01024 -10.01024 117.58867 26.052588 36.39745 290.31598 -10.01024 0 1290 -10.01024 -10.01024 117.58867 26.052588 36.39745 290.31598 -10.01024 0 Loop time of 1.60707 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 = -10.0102396309 -10.0102396309 -10.0102396309 Force two-norm initial, final = 0.780312 0.780312 Force max component initial, final = 0.762131 0.762131 Final line search alpha, max atom move = 1.25133e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5338 | 1.5338 | 1.5338 | 0.0 | 95.44 Neigh | 0.044537 | 0.044537 | 0.044537 | 0.0 | 2.77 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.005801 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290 -10.013877 -10.013877 110.21652 28.401979 36.416147 265.83144 -10.013877 0 1291 -10.013877 -10.013877 110.21652 28.401979 36.416147 265.83144 -10.013877 0 Loop time of 1.6012 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 = -10.0138774619 -10.0138774619 -10.0138774619 Force two-norm initial, final = 0.719192 0.719192 Force max component initial, final = 0.697854 0.697854 Final line search alpha, max atom move = 1.36658e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 94.16 Neigh | 0.044616 | 0.044616 | 0.044616 | 0.0 | 2.79 Comm | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.04633 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291 -10.018419 -10.018419 101.13822 30.892601 36.346832 236.17523 -10.018419 0 1292 -10.018419 -10.018419 101.13822 30.892601 36.346832 236.17523 -10.018419 0 Loop time of 1.58677 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 = -10.0184191371 -10.0184191371 -10.0184191371 Force two-norm initial, final = 0.646261 0.646261 Force max component initial, final = 0.620002 0.620002 Final line search alpha, max atom move = 1.53818e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5177 | 1.5177 | 1.5177 | 0.0 | 95.65 Neigh | 0.003701 | 0.003701 | 0.003701 | 0.0 | 0.23 Comm | 0.02288 | 0.02288 | 0.02288 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.04242 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292 -10.023417 -10.023417 91.028799 33.268972 36.342606 203.47482 -10.023417 0 1293 -10.023417 -10.023417 91.028799 33.268972 36.342606 203.47482 -10.023417 0 Loop time of 1.52784 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 = -10.0234165709 -10.0234165709 -10.0234165709 Force two-norm initial, final = 0.567852 0.567852 Force max component initial, final = 0.534157 0.534157 Final line search alpha, max atom move = 3.57076e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 95.51 Neigh | 0.0037892 | 0.0037892 | 0.0037892 | 0.0 | 0.25 Comm | 0.0023456 | 0.0023456 | 0.0023456 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.00 Other | | 0.06245 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293 -10.028631 -10.028631 80.418137 35.315925 36.305953 169.63253 -10.028631 0 1294 -10.028631 -10.028631 80.418137 35.315925 36.305953 169.63253 -10.028631 0 Loop time of 1.51154 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 = -10.0286312979 -10.0286312979 -10.0286312979 Force two-norm initial, final = 0.489863 0.489863 Force max component initial, final = 0.445315 0.445315 Final line search alpha, max atom move = 4.28314e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4265 | 1.4265 | 1.4265 | 0.0 | 94.37 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 1.60 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.0421 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294 -10.033794 -10.033794 69.845686 36.764701 36.336161 136.4362 -10.033794 0 1295 -10.033794 -10.033794 69.845686 36.764701 36.336161 136.4362 -10.033794 0 Loop time of 1.51342 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 = -10.0337942399 -10.0337942399 -10.0337942399 Force two-norm initial, final = 0.418118 0.418118 Force max component initial, final = 0.358169 0.358169 Final line search alpha, max atom move = 5.32527e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 97.07 Neigh | 0.003772 | 0.003772 | 0.003772 | 0.0 | 0.25 Comm | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.0381 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295 -10.038653 -10.038653 59.80162 37.501693 36.413027 105.49014 -10.038653 0 1296 -10.038653 -10.038653 59.80162 37.501693 36.413027 105.49014 -10.038653 0 Loop time of 1.51262 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 = -10.0386527636 -10.0386527636 -10.0386527636 Force two-norm initial, final = 0.357893 0.357893 Force max component initial, final = 0.27693 0.27693 Final line search alpha, max atom move = 6.88747e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4642 | 1.4642 | 1.4642 | 0.0 | 96.80 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.25 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296 -10.043082 -10.043082 50.625729 37.442519 36.579087 77.855581 -10.043082 0 1297 -10.043082 -10.043082 50.625729 37.442519 36.579087 77.855581 -10.043082 0 Loop time of 1.53138 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 = -10.0430823241 -10.0430823241 -10.0430823241 Force two-norm initial, final = 0.312502 0.312502 Force max component initial, final = 0.204385 0.204385 Final line search alpha, max atom move = 9.33215e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4791 | 1.4791 | 1.4791 | 0.0 | 96.59 Neigh | 0.003752 | 0.003752 | 0.003752 | 0.0 | 0.25 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68494 ave 68494 max 68494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68494 Ave neighs/atom = 590.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297 -10.046921 -10.046921 42.624419 36.812933 36.872579 54.187747 -10.046921 0 1298 -10.046921 -10.046921 42.624419 36.812933 36.872579 54.187747 -10.046921 0 Loop time of 1.50769 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 = -10.0469212581 -10.0469212581 -10.0469212581 Force two-norm initial, final = 0.282995 0.282995 Force max component initial, final = 0.142252 0.142252 Final line search alpha, max atom move = 1.34082e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4145 | 1.4145 | 1.4145 | 0.0 | 93.82 Neigh | 0.024111 | 0.024111 | 0.024111 | 0.0 | 1.60 Comm | 0.022677 | 0.022677 | 0.022677 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.04631 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298 -10.049965 -10.049965 36.072985 35.864969 37.352805 35.001181 -10.049965 0 1299 -10.049965 -10.049965 36.072985 35.864969 37.352805 35.001181 -10.049965 0 Loop time of 1.6112 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 = -10.0499646124 -10.0499646124 -10.0499646124 Force two-norm initial, final = 0.267711 0.267711 Force max component initial, final = 0.0980577 0.0980577 Final line search alpha, max atom move = 9.72564e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5788 | 1.5788 | 1.5788 | 0.0 | 97.99 Neigh | 0.003659 | 0.003659 | 0.003659 | 0.0 | 0.23 Comm | 0.022908 | 0.022908 | 0.022908 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005772 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68518 ave 68518 max 68518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68518 Ave neighs/atom = 590.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299 -10.052274 -10.052274 30.982066 34.647189 38.036845 20.262162 -10.052274 0 1300 -10.052274 -10.052274 30.982066 34.647189 38.036845 20.262162 -10.052274 0 Loop time of 1.5563 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 = -10.0522740649 -10.0522740649 -10.0522740649 Force two-norm initial, final = 0.262177 0.262177 Force max component initial, final = 0.0998534 0.0998534 Final line search alpha, max atom move = 9.55074e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.528 | 1.528 | 1.528 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022213 | 0.0022213 | 0.0022213 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300 -10.053931 -10.053931 27.291487 33.158415 38.923725 9.7923207 -10.053931 0 1301 -10.053931 -10.053931 27.291487 33.158415 38.923725 9.7923207 -10.053931 0 Loop time of 1.56106 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 = -10.0539311972 -10.0539311972 -10.0539311972 Force two-norm initial, final = 0.261726 0.261726 Force max component initial, final = 0.102182 0.102182 Final line search alpha, max atom move = 9.33313e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.04238 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301 -10.054952 -10.054952 24.94331 31.600956 40.058104 3.1708708 -10.054952 0 1302 -10.054952 -10.054952 24.94331 31.600956 40.058104 3.1708708 -10.054952 0 Loop time of 1.57716 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 = -10.0549518197 -10.0549518197 -10.0549518197 Force two-norm initial, final = 0.263122 0.263122 Force max component initial, final = 0.10516 0.10516 Final line search alpha, max atom move = 9.06883e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5285 | 1.5285 | 1.5285 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.04647 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68654 ave 68654 max 68654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68654 Ave neighs/atom = 591.845 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 : 1302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302 -10.055353 -10.055353 23.839587 30.234164 41.363573 -0.07897676 -10.055353 0 1303 -10.055353 -10.055353 23.839587 30.234164 41.363573 -0.07897676 -10.055353 0 Loop time of 1.48634 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 = -10.0553527215 -10.0553527215 -10.0553527215 Force two-norm initial, final = 0.264623 0.264623 Force max component initial, final = 0.108587 0.108587 Final line search alpha, max atom move = 1.75652e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4787 | 1.4787 | 1.4787 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.005434 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303 -10.05537 -10.05537 23.684591 28.830789 42.828665 -0.6056802 -10.05537 0 1304 -10.05537 -10.05537 23.684591 28.830789 42.828665 -0.6056802 -10.05537 0 Loop time of 1.50897 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 = -10.0553703219 -10.0553703219 -10.0553703219 Force two-norm initial, final = 0.265392 0.265392 Force max component initial, final = 0.112433 0.112433 Final line search alpha, max atom move = 1.69643e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022638 | 0.0022638 | 0.0022638 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.08295 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304 -10.055278 -10.055278 24.132606 27.297578 44.277308 0.82293358 -10.055278 0 1305 -10.055278 -10.055278 24.132606 27.297578 44.277308 0.82293358 -10.055278 0 Loop time of 1.49203 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 = -10.05527812 -10.05527812 -10.05527812 Force two-norm initial, final = 0.265298 0.265298 Force max component initial, final = 0.116236 0.116236 Final line search alpha, max atom move = 1.64093e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4639 | 1.4639 | 1.4639 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Other | | 0.02586 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305 -10.054907 -10.054907 25.161924 25.982586 45.728722 3.7744638 -10.054907 0 1306 -10.054907 -10.054907 25.161924 25.982586 45.728722 3.7744638 -10.054907 0 Loop time of 1.47618 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 = -10.0549071138 -10.0549071138 -10.0549071138 Force two-norm initial, final = 0.265055 0.265055 Force max component initial, final = 0.120046 0.120046 Final line search alpha, max atom move = 1.58885e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4483 | 1.4483 | 1.4483 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.005391 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306 -10.054358 -10.054358 26.541012 24.8467 47.221459 7.5548775 -10.054358 0 1307 -10.054358 -10.054358 26.541012 24.8467 47.221459 7.5548775 -10.054358 0 Loop time of 1.47889 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 = -10.0543579871 -10.0543579871 -10.0543579871 Force two-norm initial, final = 0.265137 0.265137 Force max component initial, final = 0.123965 0.123965 Final line search alpha, max atom move = 1.53862e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.451 | 1.451 | 1.451 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02243 | 0.02243 | 0.02243 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.005385 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307 -10.053711 -10.053711 28.058013 23.918375 48.657853 11.597812 -10.053711 0 1308 -10.053711 -10.053711 28.058013 23.918375 48.657853 11.597812 -10.053711 0 Loop time of 1.50124 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 = -10.0537112959 -10.0537112959 -10.0537112959 Force two-norm initial, final = 0.265736 0.265736 Force max component initial, final = 0.127735 0.127735 Final line search alpha, max atom move = 1.4932e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038692 | 0.038692 | 0.038692 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.005439 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308 -10.053073 -10.053073 29.49434 23.16819 49.896367 15.418462 -10.053073 0 1309 -10.053073 -10.053073 29.49434 23.16819 49.896367 15.418462 -10.053073 0 Loop time of 1.50626 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 = -10.053073449 -10.053073449 -10.053073449 Force two-norm initial, final = 0.26673 0.26673 Force max component initial, final = 0.130987 0.130987 Final line search alpha, max atom move = 1.45614e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4782 | 1.4782 | 1.4782 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309 -10.052679 -10.052679 30.554961 22.542261 50.818408 18.304214 -10.052679 0 1310 -10.052679 -10.052679 30.554961 22.542261 50.818408 18.304214 -10.052679 0 Loop time of 1.5007 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 = -10.0526789482 -10.0526789482 -10.0526789482 Force two-norm initial, final = 0.267661 0.267661 Force max component initial, final = 0.133407 0.133407 Final line search alpha, max atom move = 1.42972e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4361 | 1.4361 | 1.4361 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038783 | 0.038783 | 0.038783 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310 -10.052425 -10.052425 31.230422 22.199225 51.347803 20.144237 -10.052425 0 1311 -10.052425 -10.052425 31.230422 22.199225 51.347803 20.144237 -10.052425 0 Loop time of 1.48739 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 = -10.0524246171 -10.0524246171 -10.0524246171 Force two-norm initial, final = 0.268345 0.268345 Force max component initial, final = 0.134797 0.134797 Final line search alpha, max atom move = 1.41498e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021627 | 0.0021627 | 0.0021627 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311 -10.052324 -10.052324 31.45636 22.092105 51.555414 20.72156 -10.052324 0 1312 -10.052324 -10.052324 31.45636 22.092105 51.555414 20.72156 -10.052324 0 Loop time of 1.48313 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 = -10.0523239927 -10.0523239927 -10.0523239927 Force two-norm initial, final = 0.26864 0.26864 Force max component initial, final = 0.135342 0.135342 Final line search alpha, max atom move = 1.40928e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4347 | 1.4347 | 1.4347 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312 -10.052363 -10.052363 31.226881 22.346592 51.367272 19.966778 -10.052363 0 1313 -10.052363 -10.052363 31.226881 22.346592 51.367272 19.966778 -10.052363 0 Loop time of 1.50334 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 = -10.0523631811 -10.0523631811 -10.0523631811 Force two-norm initial, final = 0.268436 0.268436 Force max component initial, final = 0.134848 0.134848 Final line search alpha, max atom move = 1.41444e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021894 | 0.0021894 | 0.0021894 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313 -10.052714 -10.052714 30.433015 22.673133 50.774044 17.851867 -10.052714 0 1314 -10.052714 -10.052714 30.433015 22.673133 50.774044 17.851867 -10.052714 0 Loop time of 1.50943 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 = -10.0527143652 -10.0527143652 -10.0527143652 Force two-norm initial, final = 0.267618 0.267618 Force max component initial, final = 0.133291 0.133291 Final line search alpha, max atom move = 1.43097e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4854 | 1.4854 | 1.4854 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021703 | 0.0021703 | 0.0021703 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.02181 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314 -10.053311 -10.053311 29.184905 23.203898 49.726856 14.623961 -10.053311 0 1315 -10.053311 -10.053311 29.184905 23.203898 49.726856 14.623961 -10.053311 0 Loop time of 1.50937 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 = -10.0533109101 -10.0533109101 -10.0533109101 Force two-norm initial, final = 0.266432 0.266432 Force max component initial, final = 0.130542 0.130542 Final line search alpha, max atom move = 1.4611e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.06663 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315 -10.054101 -10.054101 27.614379 23.820717 48.404821 10.6176 -10.054101 0 1316 -10.054101 -10.054101 27.614379 23.820717 48.404821 10.6176 -10.054101 0 Loop time of 1.50435 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 = -10.0541014018 -10.0541014018 -10.0541014018 Force two-norm initial, final = 0.265319 0.265319 Force max component initial, final = 0.127071 0.127071 Final line search alpha, max atom move = 1.50101e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.02044 | 0.02044 | 0.02044 | 0.0 | 1.36 Other | | 0.005339 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316 -10.054851 -10.054851 26.020345 24.748719 46.872715 6.4396 -10.054851 0 1317 -10.054851 -10.054851 26.020345 24.748719 46.872715 6.4396 -10.054851 0 Loop time of 1.51246 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 = -10.0548510037 -10.0548510037 -10.0548510037 Force two-norm initial, final = 0.264693 0.264693 Force max component initial, final = 0.123049 0.123049 Final line search alpha, max atom move = 1.55007e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020704 | 0.0020704 | 0.0020704 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317 -10.055469 -10.055469 24.611929 25.877383 45.279444 2.678959 -10.055469 0 1318 -10.055469 -10.055469 24.611929 25.877383 45.279444 2.678959 -10.055469 0 Loop time of 1.50964 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 = -10.0554689485 -10.0554689485 -10.0554689485 Force two-norm initial, final = 0.264582 0.264582 Force max component initial, final = 0.118867 0.118867 Final line search alpha, max atom move = 1.60461e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4451 | 1.4451 | 1.4451 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042915 | 0.042915 | 0.042915 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02161 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318 -10.055913 -10.055913 23.573293 27.161323 43.697785 -0.13922888 -10.055913 0 1319 -10.055913 -10.055913 23.573293 27.161323 43.697785 -0.13922888 -10.055913 0 Loop time of 1.51729 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 = -10.0559126014 -10.0559126014 -10.0559126014 Force two-norm initial, final = 0.264686 0.264686 Force max component initial, final = 0.114714 0.114714 Final line search alpha, max atom move = 1.66269e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.005465 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319 -10.05602 -10.05602 23.182816 28.667757 42.218638 -1.337946 -10.05602 0 1320 -10.05602 -10.05602 23.182816 28.667757 42.218638 -1.337946 -10.05602 0 Loop time of 1.50836 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 = -10.0560196416 -10.0560196416 -10.0560196416 Force two-norm initial, final = 0.264658 0.264658 Force max component initial, final = 0.110831 0.110831 Final line search alpha, max atom move = 1.72095e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320 -10.055941 -10.055941 23.474726 30.073761 40.784409 -0.43399304 -10.055941 0 1321 -10.055941 -10.055941 23.474726 30.073761 40.784409 -0.43399304 -10.055941 0 Loop time of 1.5255 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 = -10.0559408013 -10.0559408013 -10.0559408013 Force two-norm initial, final = 0.263771 0.263771 Force max component initial, final = 0.107066 0.107066 Final line search alpha, max atom move = 1.78147e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022018 | 0.0022018 | 0.0022018 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321 -10.055303 -10.055303 24.867869 31.694924 39.519525 3.389159 -10.055303 0 1322 -10.055303 -10.055303 24.867869 31.694924 39.519525 3.389159 -10.055303 0 Loop time of 1.56064 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 = -10.0553030481 -10.0553030481 -10.0553030481 Force two-norm initial, final = 0.262354 0.262354 Force max component initial, final = 0.103746 0.103746 Final line search alpha, max atom move = 9.19242e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022283 | 0.0022283 | 0.0022283 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.06279 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322 -10.054153 -10.054153 27.438532 33.289337 38.423169 10.603089 -10.054153 0 1323 -10.054153 -10.054153 27.438532 33.289337 38.423169 10.603089 -10.054153 0 Loop time of 1.57794 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 = -10.0541528056 -10.0541528056 -10.0541528056 Force two-norm initial, final = 0.261034 0.261034 Force max component initial, final = 0.100868 0.100868 Final line search alpha, max atom move = 9.45472e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022611 | 0.022611 | 0.022611 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.00572 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 1323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323 -10.052396 -10.052396 31.338446 34.740587 37.571859 21.702893 -10.052396 0 1324 -10.052396 -10.052396 31.338446 34.740587 37.571859 21.702893 -10.052396 0 Loop time of 1.60801 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 = -10.0523957267 -10.0523957267 -10.0523957267 Force two-norm initial, final = 0.26186 0.26186 Force max component initial, final = 0.0986327 0.0986327 Final line search alpha, max atom move = 9.66894e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 96.72 Neigh | 0.024096 | 0.024096 | 0.024096 | 0.0 | 1.50 Comm | 0.022957 | 0.022957 | 0.022957 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.005699 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324 -10.049883 -10.049883 36.720084 36.065421 36.930399 37.16443 -10.049883 0 1325 -10.049883 -10.049883 36.720084 36.065421 36.930399 37.16443 -10.049883 0 Loop time of 1.60387 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 = -10.0498832368 -10.0498832368 -10.0498832368 Force two-norm initial, final = 0.268573 0.268573 Force max component initial, final = 0.0975632 0.0975632 Final line search alpha, max atom move = 9.77494e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5755 | 1.5755 | 1.5755 | 0.0 | 98.23 Neigh | 0.00369 | 0.00369 | 0.00369 | 0.0 | 0.23 Comm | 0.0025361 | 0.0025361 | 0.0025361 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Other | | 0.02209 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325 -10.046637 -10.046637 43.557032 37.033244 36.520678 57.117173 -10.046637 0 1326 -10.046637 -10.046637 43.557032 37.033244 36.520678 57.117173 -10.046637 0 Loop time of 1.52966 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 = -10.0466371188 -10.0466371188 -10.0466371188 Force two-norm initial, final = 0.285791 0.285791 Force max component initial, final = 0.149943 0.149943 Final line search alpha, max atom move = 1.27205e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 92.55 Neigh | 0.044573 | 0.044573 | 0.044573 | 0.0 | 2.91 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.0464 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326 -10.042682 -10.042682 51.764148 37.597491 36.267766 81.427188 -10.042682 0 1327 -10.042682 -10.042682 51.764148 37.597491 36.267766 81.427188 -10.042682 0 Loop time of 1.52832 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 = -10.0426818338 -10.0426818338 -10.0426818338 Force two-norm initial, final = 0.317567 0.317567 Force max component initial, final = 0.213761 0.213761 Final line search alpha, max atom move = 8.92282e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4027 | 1.4027 | 1.4027 | 0.0 | 91.78 Neigh | 0.044418 | 0.044418 | 0.044418 | 0.0 | 2.91 Comm | 0.022805 | 0.022805 | 0.022805 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.05831 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327 -10.038269 -10.038269 61.020984 37.38843 36.07936 109.59516 -10.038269 0 1328 -10.038269 -10.038269 61.020984 37.38843 36.07936 109.59516 -10.038269 0 Loop time of 1.52895 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 = -10.038269109 -10.038269109 -10.038269109 Force two-norm initial, final = 0.365062 0.365062 Force max component initial, final = 0.287707 0.287707 Final line search alpha, max atom move = 6.62949e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 94.45 Neigh | 0.019943 | 0.019943 | 0.019943 | 0.0 | 1.30 Comm | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.06253 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328 -10.038467 -10.038467 60.639718 37.266054 36.201735 108.45136 -10.038467 0 1329 -10.038467 -10.038467 60.639718 37.266054 36.201735 108.45136 -10.038467 0 Loop time of 1.52944 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 = -10.0384674175 -10.0384674175 -10.0384674175 Force two-norm initial, final = 0.362935 0.362935 Force max component initial, final = 0.284704 0.284704 Final line search alpha, max atom move = 6.69941e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 95.21 Neigh | 0.044601 | 0.044601 | 0.044601 | 0.0 | 2.92 Comm | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68478 ave 68478 max 68478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68478 Ave neighs/atom = 590.328 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 : 1329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329 -10.033561 -10.033561 70.724081 36.455248 36.159169 139.55783 -10.033561 0 1330 -10.033561 -10.033561 70.724081 36.455248 36.159169 139.55783 -10.033561 0 Loop time of 1.55286 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 = -10.0335610095 -10.0335610095 -10.0335610095 Force two-norm initial, final = 0.424331 0.424331 Force max component initial, final = 0.366364 0.366364 Final line search alpha, max atom move = 5.20616e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 92.65 Neigh | 0.044626 | 0.044626 | 0.044626 | 0.0 | 2.87 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330 -10.028419 -10.028419 81.243594 34.950517 36.169382 172.61088 -10.028419 0 1331 -10.028419 -10.028419 81.243594 34.950517 36.169382 172.61088 -10.028419 0 Loop time of 1.52978 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 = -10.0284192081 -10.0284192081 -10.0284192081 Force two-norm initial, final = 0.496348 0.496348 Force max component initial, final = 0.453134 0.453134 Final line search alpha, max atom move = 4.20924e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 95.24 Neigh | 0.0036092 | 0.0036092 | 0.0036092 | 0.0 | 0.24 Comm | 0.043222 | 0.043222 | 0.043222 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331 -10.023142 -10.023142 91.819479 32.928188 36.259144 206.27111 -10.023142 0 1332 -10.023142 -10.023142 91.819479 32.928188 36.259144 206.27111 -10.023142 0 Loop time of 1.50299 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 = -10.0231416745 -10.0231416745 -10.0231416745 Force two-norm initial, final = 0.574344 0.574344 Force max component initial, final = 0.541498 0.541498 Final line search alpha, max atom move = 3.52236e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 94.06 Neigh | 0.0037429 | 0.0037429 | 0.0037429 | 0.0 | 0.25 Comm | 0.039099 | 0.039099 | 0.039099 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332 -10.018142 -10.018142 101.80038 30.559368 36.419141 238.42264 -10.018142 0 1333 -10.018142 -10.018142 101.80038 30.559368 36.419141 238.42264 -10.018142 0 Loop time of 1.60091 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 = -10.0181420799 -10.0181420799 -10.0181420799 Force two-norm initial, final = 0.651704 0.651704 Force max component initial, final = 0.625901 0.625901 Final line search alpha, max atom move = 1.52368e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 94.41 Neigh | 0.0036683 | 0.0036683 | 0.0036683 | 0.0 | 0.23 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Other | | 0.0629 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333 -10.013697 -10.013697 110.62959 28.119204 36.515941 267.25363 -10.013697 0 1334 -10.013697 -10.013697 110.62959 28.119204 36.515941 267.25363 -10.013697 0 Loop time of 1.60156 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 = -10.0136972582 -10.0136972582 -10.0136972582 Force two-norm initial, final = 0.722714 0.722714 Force max component initial, final = 0.701588 0.701588 Final line search alpha, max atom move = 1.35931e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 93.14 Neigh | 0.024013 | 0.024013 | 0.024013 | 0.0 | 1.50 Comm | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020386 | 0.020386 | 0.020386 | 0.0 | 1.27 Other | | 0.06293 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334 -10.010111 -10.010111 117.74907 25.901282 36.648071 290.69786 -10.010111 0 1335 -10.010111 -10.010111 117.74907 25.901282 36.648071 290.69786 -10.010111 0 Loop time of 1.59751 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 = -10.0101107578 -10.0101107578 -10.0101107578 Force two-norm initial, final = 0.781328 0.781328 Force max component initial, final = 0.763133 0.763133 Final line search alpha, max atom move = 1.24968e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5038 | 1.5038 | 1.5038 | 0.0 | 94.13 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 2.78 Comm | 0.043316 | 0.043316 | 0.043316 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.005839 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335 -10.007672 -10.007672 122.66103 24.16378 36.705099 307.11421 -10.007672 0 1336 -10.007672 -10.007672 122.66103 24.16378 36.705099 307.11421 -10.007672 0 Loop time of 1.59544 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 = -10.0076718096 -10.0076718096 -10.0076718096 Force two-norm initial, final = 0.822716 0.822716 Force max component initial, final = 0.806229 0.806229 Final line search alpha, max atom move = 1.18288e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 95.42 Neigh | 0.044503 | 0.044503 | 0.044503 | 0.0 | 2.79 Comm | 0.0024822 | 0.0024822 | 0.0024822 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9201 ave 9201 max 9201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336 -10.006483 -10.006483 125.08701 23.222136 36.720568 315.31832 -10.006483 0 1337 -10.006483 -10.006483 125.08701 23.222136 36.720568 315.31832 -10.006483 0 Loop time of 1.60348 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 = -10.0064830477 -10.0064830477 -10.0064830477 Force two-norm initial, final = 0.84349 0.84349 Force max component initial, final = 0.827766 0.827766 Final line search alpha, max atom move = 1.15211e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4932 | 1.4932 | 1.4932 | 0.0 | 93.13 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 2.53 Comm | 0.043474 | 0.043474 | 0.043474 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.0262 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337 -10.006498 -10.006498 124.96054 23.336732 36.820249 314.72464 -10.006498 0 1338 -10.006498 -10.006498 124.96054 23.336732 36.820249 314.72464 -10.006498 0 Loop time of 1.5962 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 = -10.006498042 -10.006498042 -10.006498042 Force two-norm initial, final = 0.842025 0.842025 Force max component initial, final = 0.826208 0.826208 Final line search alpha, max atom move = 1.15428e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5067 | 1.5067 | 1.5067 | 0.0 | 94.39 Neigh | 0.020079 | 0.020079 | 0.020079 | 0.0 | 1.26 Comm | 0.002511 | 0.002511 | 0.002511 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.06683 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338 -10.007948 -10.007948 122.113 24.235306 36.814358 305.28933 -10.007948 0 1339 -10.007948 -10.007948 122.113 24.235306 36.814358 305.28933 -10.007948 0 Loop time of 1.60874 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 = -10.0079483183 -10.0079483183 -10.0079483183 Force two-norm initial, final = 0.818111 0.818111 Force max component initial, final = 0.801438 0.801438 Final line search alpha, max atom move = 1.18995e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5761 | 1.5761 | 1.5761 | 0.0 | 97.97 Neigh | 0.0037389 | 0.0037389 | 0.0037389 | 0.0 | 0.23 Comm | 0.0025785 | 0.0025785 | 0.0025785 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.02629 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339 -10.010568 -10.010568 116.86305 26.005733 36.783938 287.79948 -10.010568 0 1340 -10.010568 -10.010568 116.86305 26.005733 36.783938 287.79948 -10.010568 0 Loop time of 1.59973 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 = -10.010568402 -10.010568402 -10.010568402 Force two-norm initial, final = 0.774053 0.774053 Force max component initial, final = 0.755524 0.755524 Final line search alpha, max atom move = 1.26227e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 93.38 Neigh | 0.040455 | 0.040455 | 0.040455 | 0.0 | 2.53 Comm | 0.059634 | 0.059634 | 0.059634 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005805 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340 -10.014204 -10.014204 109.54054 28.325662 36.731855 263.56411 -10.014204 0 1341 -10.014204 -10.014204 109.54054 28.325662 36.731855 263.56411 -10.014204 0 Loop time of 1.60309 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 = -10.0142042096 -10.0142042096 -10.0142042096 Force two-norm initial, final = 0.713605 0.713605 Force max component initial, final = 0.691902 0.691902 Final line search alpha, max atom move = 1.37834e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5134 | 1.5134 | 1.5134 | 0.0 | 94.40 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 2.77 Comm | 0.0025389 | 0.0025389 | 0.0025389 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.04261 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341 -10.0187 -10.0187 100.54999 30.790003 36.644029 234.21594 -10.0187 0 1342 -10.0187 -10.0187 100.54999 30.790003 36.644029 234.21594 -10.0187 0 Loop time of 1.60261 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 = -10.0187002886 -10.0187002886 -10.0187002886 Force two-norm initial, final = 0.641529 0.641529 Force max component initial, final = 0.614858 0.614858 Final line search alpha, max atom move = 1.55105e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5132 | 1.5132 | 1.5132 | 0.0 | 94.42 Neigh | 0.0037861 | 0.0037861 | 0.0037861 | 0.0 | 0.24 Comm | 0.0024309 | 0.0024309 | 0.0024309 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020386 | 0.020386 | 0.020386 | 0.0 | 1.27 Other | | 0.06278 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342 -10.02369 -10.02369 90.502109 33.152569 36.555326 201.79843 -10.02369 0 1343 -10.02369 -10.02369 90.502109 33.152569 36.555326 201.79843 -10.02369 0 Loop time of 1.52931 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 = -10.0236897868 -10.0236897868 -10.0236897868 Force two-norm initial, final = 0.563903 0.563903 Force max component initial, final = 0.529756 0.529756 Final line search alpha, max atom move = 3.60043e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 94.17 Neigh | 0.020083 | 0.020083 | 0.020083 | 0.0 | 1.31 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343 -10.028898 -10.028898 79.952214 35.13218 36.504348 168.22011 -10.028898 0 1344 -10.028898 -10.028898 79.952214 35.13218 36.504348 168.22011 -10.028898 0 Loop time of 1.52745 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 = -10.0288980845 -10.0288980845 -10.0288980845 Force two-norm initial, final = 0.486662 0.486662 Force max component initial, final = 0.441607 0.441607 Final line search alpha, max atom move = 4.3191e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4953 | 1.4953 | 1.4953 | 0.0 | 97.90 Neigh | 0.0037682 | 0.0037682 | 0.0037682 | 0.0 | 0.25 Comm | 0.0024357 | 0.0024357 | 0.0024357 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344 -10.033958 -10.033958 69.512997 36.638648 36.485356 135.41499 -10.033958 0 1345 -10.033958 -10.033958 69.512997 36.638648 36.485356 135.41499 -10.033958 0 Loop time of 1.53295 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 = -10.0339578606 -10.0339578606 -10.0339578606 Force two-norm initial, final = 0.416007 0.416007 Force max component initial, final = 0.355488 0.355488 Final line search alpha, max atom move = 5.36543e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 96.57 Neigh | 0.0037589 | 0.0037589 | 0.0037589 | 0.0 | 0.25 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345 -10.038814 -10.038814 59.523517 37.341429 36.530114 104.69901 -10.038814 0 1346 -10.038814 -10.038814 59.523517 37.341429 36.530114 104.69901 -10.038814 0 Loop time of 1.52915 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 = -10.0388135142 -10.0388135142 -10.0388135142 Force two-norm initial, final = 0.356421 0.356421 Force max component initial, final = 0.274853 0.274853 Final line search alpha, max atom move = 6.93951e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 95.49 Neigh | 0.040482 | 0.040482 | 0.040482 | 0.0 | 2.65 Comm | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346 -10.043205 -10.043205 50.425967 37.353562 36.661285 77.263054 -10.043205 0 1347 -10.043205 -10.043205 50.425967 37.353562 36.661285 77.263054 -10.043205 0 Loop time of 1.50773 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 = -10.0432054718 -10.0432054718 -10.0432054718 Force two-norm initial, final = 0.311627 0.311627 Force max component initial, final = 0.202829 0.202829 Final line search alpha, max atom move = 9.40372e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 96.53 Neigh | 0.0037332 | 0.0037332 | 0.0037332 | 0.0 | 0.25 Comm | 0.04317 | 0.04317 | 0.04317 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.005382 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347 -10.046951 -10.046951 42.543093 36.761847 36.964072 53.90336 -10.046951 0 1348 -10.046951 -10.046951 42.543093 36.761847 36.964072 53.90336 -10.046951 0 Loop time of 1.52839 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 = -10.0469506639 -10.0469506639 -10.0469506639 Force two-norm initial, final = 0.282757 0.282757 Force max component initial, final = 0.141506 0.141506 Final line search alpha, max atom move = 1.34789e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 96.57 Neigh | 0.02405 | 0.02405 | 0.02405 | 0.0 | 1.57 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.005455 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348 -10.049981 -10.049981 36.04619 35.834287 37.414721 34.889562 -10.049981 0 1349 -10.049981 -10.049981 36.04619 35.834287 37.414721 34.889562 -10.049981 0 Loop time of 1.62495 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 = -10.0499811874 -10.0499811874 -10.0499811874 Force two-norm initial, final = 0.267682 0.267682 Force max component initial, final = 0.0982202 0.0982202 Final line search alpha, max atom move = 9.70955e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 91.70 Neigh | 0.024089 | 0.024089 | 0.024089 | 0.0 | 1.48 Comm | 0.023065 | 0.023065 | 0.023065 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.00 Other | | 0.08763 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349 -10.05226 -10.05226 31.02144 34.641888 38.083449 20.338982 -10.05226 0 1350 -10.05226 -10.05226 31.02144 34.641888 38.083449 20.338982 -10.05226 0 Loop time of 1.57926 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 = -10.0522603626 -10.0522603626 -10.0522603626 Force two-norm initial, final = 0.262231 0.262231 Force max component initial, final = 0.0999758 0.0999758 Final line search alpha, max atom move = 9.53905e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5712 | 1.5712 | 1.5712 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023286 | 0.0023286 | 0.0023286 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.005674 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350 -10.053888 -10.053888 27.395162 33.176341 38.95858 10.050565 -10.053888 0 1351 -10.053888 -10.053888 27.395162 33.176341 38.95858 10.050565 -10.053888 0 Loop time of 1.57841 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 = -10.0538883925 -10.0538883925 -10.0538883925 Force two-norm initial, final = 0.261742 0.261742 Force max component initial, final = 0.102273 0.102273 Final line search alpha, max atom move = 9.32478e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5134 | 1.5134 | 1.5134 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351 -10.054899 -10.054899 25.096286 31.63825 40.042133 3.6084746 -10.054899 0 1352 -10.054899 -10.054899 25.096286 31.63825 40.042133 3.6084746 -10.054899 0 Loop time of 1.57835 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 = -10.0548991002 -10.0548991002 -10.0548991002 Force two-norm initial, final = 0.262999 0.262999 Force max component initial, final = 0.105118 0.105118 Final line search alpha, max atom move = 9.07245e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083828 | 0.083828 | 0.083828 | 0.0 | 5.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.02199 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352 -10.05533 -10.05533 24.011417 30.247906 41.309293 0.47705221 -10.05533 0 1353 -10.05533 -10.05533 24.011417 30.247906 41.309293 0.47705221 -10.05533 0 Loop time of 1.5347 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 = -10.0553300412 -10.0553300412 -10.0553300412 Force two-norm initial, final = 0.264326 0.264326 Force max component initial, final = 0.108444 0.108444 Final line search alpha, max atom move = 1.75883e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5064 | 1.5064 | 1.5064 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022349 | 0.0022349 | 0.0022349 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353 -10.055376 -10.055376 23.87645 28.855326 42.652149 0.12187556 -10.055376 0 1354 -10.055376 -10.055376 23.87645 28.855326 42.652149 0.12187556 -10.055376 0 Loop time of 1.50806 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 = -10.0553762014 -10.0553762014 -10.0553762014 Force two-norm initial, final = 0.264883 0.264883 Force max component initial, final = 0.111969 0.111969 Final line search alpha, max atom move = 1.70346e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5003 | 1.5003 | 1.5003 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021865 | 0.0021865 | 0.0021865 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.005497 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354 -10.055196 -10.055196 24.432966 27.35916 44.159439 1.7802978 -10.055196 0 1355 -10.055196 -10.055196 24.432966 27.35916 44.159439 1.7802978 -10.055196 0 Loop time of 1.50912 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 = -10.0551960714 -10.0551960714 -10.0551960714 Force two-norm initial, final = 0.264836 0.264836 Force max component initial, final = 0.115926 0.115926 Final line search alpha, max atom move = 1.64531e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.005425 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355 -10.054695 -10.054695 25.602162 26.079701 45.79404 4.9327457 -10.054695 0 1356 -10.054695 -10.054695 25.602162 26.079701 45.79404 4.9327457 -10.054695 0 Loop time of 1.50577 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 = -10.0546946741 -10.0546946741 -10.0546946741 Force two-norm initial, final = 0.264848 0.264848 Force max component initial, final = 0.120217 0.120217 Final line search alpha, max atom move = 1.58658e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4453 | 1.4453 | 1.4453 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.04207 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356 -10.054135 -10.054135 27.027631 24.909612 47.275184 8.8980982 -10.054135 0 1357 -10.054135 -10.054135 27.027631 24.909612 47.275184 8.8980982 -10.054135 0 Loop time of 1.49619 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 = -10.0541352424 -10.0541352424 -10.0541352424 Force two-norm initial, final = 0.264982 0.264982 Force max component initial, final = 0.124106 0.124106 Final line search alpha, max atom move = 1.53687e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4887 | 1.4887 | 1.4887 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.005394 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357 -10.05346 -10.05346 28.601543 23.970731 48.717276 13.116622 -10.05346 0 1358 -10.05346 -10.05346 28.601543 23.970731 48.717276 13.116622 -10.05346 0 Loop time of 1.50189 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 = -10.0534600287 -10.0534600287 -10.0534600287 Force two-norm initial, final = 0.265721 0.265721 Force max component initial, final = 0.127891 0.127891 Final line search alpha, max atom move = 1.49138e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.417 | 1.417 | 1.417 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 1358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358 -10.052857 -10.052857 30.041331 23.180483 49.871839 17.071672 -10.052857 0 1359 -10.052857 -10.052857 30.041331 23.180483 49.871839 17.071672 -10.052857 0 Loop time of 1.50266 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 = -10.0528574922 -10.0528574922 -10.0528574922 Force two-norm initial, final = 0.266743 0.266743 Force max component initial, final = 0.130922 0.130922 Final line search alpha, max atom move = 1.45685e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.00541 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359 -10.052425 -10.052425 31.15523 22.562639 50.82273 20.080321 -10.052425 0 1360 -10.052425 -10.052425 31.15523 22.562639 50.82273 20.080321 -10.052425 0 Loop time of 1.50877 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 = -10.0524246367 -10.0524246367 -10.0524246367 Force two-norm initial, final = 0.267861 0.267861 Force max component initial, final = 0.133419 0.133419 Final line search alpha, max atom move = 1.4296e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.005429 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360 -10.052118 -10.052118 31.887268 22.211814 51.390884 22.059106 -10.052118 0 1361 -10.052118 -10.052118 31.887268 22.211814 51.390884 22.059106 -10.052118 0 Loop time of 1.50989 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 = -10.052117614 -10.052117614 -10.052117614 Force two-norm initial, final = 0.268728 0.268728 Force max component initial, final = 0.13491 0.13491 Final line search alpha, max atom move = 1.41379e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.005427 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361 -10.051972 -10.051972 32.155019 22.143449 51.615772 22.705837 -10.051972 0 1362 -10.051972 -10.051972 32.155019 22.143449 51.615772 22.705837 -10.051972 0 Loop time of 1.50523 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 = -10.0519723336 -10.0519723336 -10.0519723336 Force two-norm initial, final = 0.269122 0.269122 Force max component initial, final = 0.1355 0.1355 Final line search alpha, max atom move = 1.40763e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4568 | 1.4568 | 1.4568 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.0463 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362 -10.052043 -10.052043 31.900265 22.384647 51.402725 21.913422 -10.052043 0 1363 -10.052043 -10.052043 31.900265 22.384647 51.402725 21.913422 -10.052043 0 Loop time of 1.50575 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 = -10.0520427762 -10.0520427762 -10.0520427762 Force two-norm initial, final = 0.268824 0.268824 Force max component initial, final = 0.134941 0.134941 Final line search alpha, max atom move = 1.41347e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363 -10.052454 -10.052454 31.050014 22.692151 50.767202 19.690689 -10.052454 0 1364 -10.052454 -10.052454 31.050014 22.692151 50.767202 19.690689 -10.052454 0 Loop time of 1.48778 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 = -10.0524536843 -10.0524536843 -10.0524536843 Force two-norm initial, final = 0.267795 0.267795 Force max component initial, final = 0.133273 0.133273 Final line search alpha, max atom move = 1.43116e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.04213 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364 -10.053066 -10.053066 29.769816 23.238354 49.735878 16.335216 -10.053066 0 1365 -10.053066 -10.053066 29.769816 23.238354 49.735878 16.335216 -10.053066 0 Loop time of 1.51 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 = -10.0530660724 -10.0530660724 -10.0530660724 Force two-norm initial, final = 0.266471 0.266471 Force max component initial, final = 0.130565 0.130565 Final line search alpha, max atom move = 1.46084e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4655 | 1.4655 | 1.4655 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02181 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365 -10.053899 -10.053899 28.138472 23.833402 48.409925 12.172089 -10.053899 0 1366 -10.053899 -10.053899 28.138472 23.833402 48.409925 12.172089 -10.053899 0 Loop time of 1.5029 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 = -10.0538990319 -10.0538990319 -10.0538990319 Force two-norm initial, final = 0.265156 0.265156 Force max component initial, final = 0.127085 0.127085 Final line search alpha, max atom move = 1.50085e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.02163 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366 -10.054638 -10.054638 26.516949 24.776369 46.925754 7.8487245 -10.054638 0 1367 -10.054638 -10.054638 26.516949 24.776369 46.925754 7.8487245 -10.054638 0 Loop time of 1.48845 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 = -10.0546375245 -10.0546375245 -10.0546375245 Force two-norm initial, final = 0.264464 0.264464 Force max component initial, final = 0.123188 0.123188 Final line search alpha, max atom move = 1.54832e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.005386 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367 -10.055248 -10.055248 25.072279 25.93031 45.379665 3.9068607 -10.055248 0 1368 -10.055248 -10.055248 25.072279 25.93031 45.379665 3.9068607 -10.055248 0 Loop time of 1.48456 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 = -10.0552475086 -10.0552475086 -10.0552475086 Force two-norm initial, final = 0.264336 0.264336 Force max component initial, final = 0.11913 0.11913 Final line search alpha, max atom move = 1.60107e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368 -10.055795 -10.055795 23.906776 27.212699 43.676376 0.83125373 -10.055795 0 1369 -10.055795 -10.055795 23.906776 27.212699 43.676376 0.83125373 -10.055795 0 Loop time of 1.5056 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 = -10.055795282 -10.055795282 -10.055795282 Force two-norm initial, final = 0.264291 0.264291 Force max component initial, final = 0.114658 0.114658 Final line search alpha, max atom move = 1.66351e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042881 | 0.042881 | 0.042881 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369 -10.055969 -10.055969 23.413968 28.684373 42.161001 -0.60346922 -10.055969 0 1370 -10.055969 -10.055969 23.413968 28.684373 42.161001 -0.60346922 -10.055969 0 Loop time of 1.51352 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 = -10.0559687291 -10.0559687291 -10.0559687291 Force two-norm initial, final = 0.264267 0.264267 Force max component initial, final = 0.11068 0.11068 Final line search alpha, max atom move = 1.7233e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022852 | 0.0022852 | 0.0022852 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.04232 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370 -10.05589 -10.05589 23.650638 30.088996 40.77513 0.087787372 -10.05589 0 1371 -10.05589 -10.05589 23.650638 30.088996 40.77513 0.087787372 -10.05589 0 Loop time of 1.51 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 = -10.0558901126 -10.0558901126 -10.0558901126 Force two-norm initial, final = 0.263548 0.263548 Force max component initial, final = 0.107042 0.107042 Final line search alpha, max atom move = 1.78187e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371 -10.055273 -10.055273 24.970497 31.695016 39.528088 3.6883883 -10.055273 0 1372 -10.055273 -10.055273 24.970497 31.695016 39.528088 3.6883883 -10.055273 0 Loop time of 1.578 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 = -10.0552727852 -10.0552727852 -10.0552727852 Force two-norm initial, final = 0.262272 0.262272 Force max component initial, final = 0.103768 0.103768 Final line search alpha, max atom move = 9.19043e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Other | | 0.0424 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372 -10.054145 -10.054145 27.463933 33.270241 38.478544 10.643015 -10.054145 0 1373 -10.054145 -10.054145 27.463933 33.270241 38.478544 10.643015 -10.054145 0 Loop time of 1.5756 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 = -10.0541453016 -10.0541453016 -10.0541453016 Force two-norm initial, final = 0.26107 0.26107 Force max component initial, final = 0.101013 0.101013 Final line search alpha, max atom move = 9.44111e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5473 | 1.5473 | 1.5473 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021849 | 0.0021849 | 0.0021849 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.02603 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373 -10.052432 -10.052432 31.269065 34.700964 37.634927 21.471305 -10.052432 0 1374 -10.052432 -10.052432 31.269065 34.700964 37.634927 21.471305 -10.052432 0 Loop time of 1.62447 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 = -10.0524316845 -10.0524316845 -10.0524316845 Force two-norm initial, final = 0.261844 0.261844 Force max component initial, final = 0.0987983 0.0987983 Final line search alpha, max atom move = 9.65274e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.539 | 1.539 | 1.539 | 0.0 | 94.74 Neigh | 0.040406 | 0.040406 | 0.040406 | 0.0 | 2.49 Comm | 0.022921 | 0.022921 | 0.022921 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Other | | 0.0221 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374 -10.049945 -10.049945 36.568009 36.011064 37.015966 36.676998 -10.049945 0 1375 -10.049945 -10.049945 36.568009 36.011064 37.015966 36.676998 -10.049945 0 Loop time of 1.60815 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 = -10.0499449232 -10.0499449232 -10.0499449232 Force two-norm initial, final = 0.268326 0.268326 Force max component initial, final = 0.0971734 0.0971734 Final line search alpha, max atom move = 9.81415e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5758 | 1.5758 | 1.5758 | 0.0 | 97.99 Neigh | 0.0035741 | 0.0035741 | 0.0035741 | 0.0 | 0.22 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.005783 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375 -10.046767 -10.046767 43.288834 36.957204 36.610651 56.298646 -10.046767 0 1376 -10.046767 -10.046767 43.288834 36.957204 36.610651 56.298646 -10.046767 0 Loop time of 1.52877 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 = -10.0467671816 -10.0467671816 -10.0467671816 Force two-norm initial, final = 0.28494 0.28494 Force max component initial, final = 0.147794 0.147794 Final line search alpha, max atom move = 1.29055e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 95.23 Neigh | 0.044555 | 0.044555 | 0.044555 | 0.0 | 2.91 Comm | 0.0023923 | 0.0023923 | 0.0023923 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376 -10.042919 -10.042919 51.349881 37.483483 36.346471 80.219689 -10.042919 0 1377 -10.042919 -10.042919 51.349881 37.483483 36.346471 80.219689 -10.042919 0 Loop time of 1.51144 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 = -10.0429192706 -10.0429192706 -10.0429192706 Force two-norm initial, final = 0.315711 0.315711 Force max component initial, final = 0.210591 0.210591 Final line search alpha, max atom move = 9.05713e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4265 | 1.4265 | 1.4265 | 0.0 | 94.38 Neigh | 0.040329 | 0.040329 | 0.040329 | 0.0 | 2.67 Comm | 0.039128 | 0.039128 | 0.039128 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.005399 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377 -10.038518 -10.038518 60.534551 37.271679 36.202809 108.12916 -10.038518 0 1378 -10.038518 -10.038518 60.534551 37.271679 36.202809 108.12916 -10.038518 0 Loop time of 1.50891 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 = -10.038517939 -10.038517939 -10.038517939 Force two-norm initial, final = 0.362343 0.362343 Force max component initial, final = 0.283858 0.283858 Final line search alpha, max atom move = 6.71937e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4156 | 1.4156 | 1.4156 | 0.0 | 93.81 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 0.25 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.06675 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68478 ave 68478 max 68478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68478 Ave neighs/atom = 590.328 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 : 1378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378 -10.038867 -10.038867 59.816598 37.085239 36.462634 105.90192 -10.038867 0 1379 -10.038867 -10.038867 59.816598 37.085239 36.462634 105.90192 -10.038867 0 Loop time of 1.5243 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 = -10.0388673906 -10.0388673906 -10.0388673906 Force two-norm initial, final = 0.358305 0.358305 Force max component initial, final = 0.278011 0.278011 Final line search alpha, max atom move = 6.86069e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4352 | 1.4352 | 1.4352 | 0.0 | 94.16 Neigh | 0.0037379 | 0.0037379 | 0.0037379 | 0.0 | 0.25 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.06256 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 1379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379 -10.034034 -10.034034 69.728548 36.312156 36.482522 136.39097 -10.034034 0 1380 -10.034034 -10.034034 69.728548 36.312156 36.482522 136.39097 -10.034034 0 Loop time of 1.53435 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 = -10.034034285 -10.034034285 -10.034034285 Force two-norm initial, final = 0.41779 0.41779 Force max component initial, final = 0.35805 0.35805 Final line search alpha, max atom move = 5.32704e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 95.51 Neigh | 0.0037169 | 0.0037169 | 0.0037169 | 0.0 | 0.24 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380 -10.029024 -10.029024 80.035977 34.770796 36.527501 168.80963 -10.029024 0 1381 -10.029024 -10.029024 80.035977 34.770796 36.527501 168.80963 -10.029024 0 Loop time of 1.53306 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 = -10.0290242516 -10.0290242516 -10.0290242516 Force two-norm initial, final = 0.487796 0.487796 Force max component initial, final = 0.443155 0.443155 Final line search alpha, max atom move = 4.30402e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 96.58 Neigh | 0.003809 | 0.003809 | 0.003809 | 0.0 | 0.25 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381 -10.023816 -10.023816 90.456175 32.789836 36.731135 201.84755 -10.023816 0 1382 -10.023816 -10.023816 90.456175 32.789836 36.731135 201.84755 -10.023816 0 Loop time of 1.52746 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 = -10.0238155161 -10.0238155161 -10.0238155161 Force two-norm initial, final = 0.563935 0.563935 Force max component initial, final = 0.529885 0.529885 Final line search alpha, max atom move = 3.59955e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.414 | 1.414 | 1.414 | 0.0 | 92.57 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.24 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.08699 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382 -10.018896 -10.018896 100.28492 30.458442 36.90052 233.49579 -10.018896 0 1383 -10.018896 -10.018896 100.28492 30.458442 36.90052 233.49579 -10.018896 0 Loop time of 1.57672 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 = -10.0188964275 -10.0188964275 -10.0188964275 Force two-norm initial, final = 0.639747 0.639747 Force max component initial, final = 0.612968 0.612968 Final line search alpha, max atom move = 1.55583e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5444 | 1.5444 | 1.5444 | 0.0 | 97.95 Neigh | 0.00365 | 0.00365 | 0.00365 | 0.0 | 0.23 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.005703 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383 -10.014518 -10.014518 108.98891 28.052714 37.048217 261.86581 -10.014518 0 1384 -10.014518 -10.014518 108.98891 28.052714 37.048217 261.86581 -10.014518 0 Loop time of 1.58076 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 = -10.0145184677 -10.0145184677 -10.0145184677 Force two-norm initial, final = 0.709394 0.709394 Force max component initial, final = 0.687444 0.687444 Final line search alpha, max atom move = 1.38728e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.569 | 1.569 | 1.569 | 0.0 | 99.25 Neigh | 0.0036759 | 0.0036759 | 0.0036759 | 0.0 | 0.23 Comm | 0.0024288 | 0.0024288 | 0.0024288 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.005627 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 1384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384 -10.010983 -10.010983 116.01575 25.862961 37.221662 284.96262 -10.010983 0 1385 -10.010983 -10.010983 116.01575 25.862961 37.221662 284.96262 -10.010983 0 Loop time of 1.60324 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 = -10.0109827441 -10.0109827441 -10.0109827441 Force two-norm initial, final = 0.766988 0.766988 Force max component initial, final = 0.748077 0.748077 Final line search alpha, max atom move = 1.27483e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4892 | 1.4892 | 1.4892 | 0.0 | 92.89 Neigh | 0.044584 | 0.044584 | 0.044584 | 0.0 | 2.78 Comm | 0.0024533 | 0.0024533 | 0.0024533 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.0669 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68422 ave 68422 max 68422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68422 Ave neighs/atom = 589.845 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 : 1385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385 -10.008573 -10.008573 120.87455 24.143768 37.30864 301.17124 -10.008573 0 1386 -10.008573 -10.008573 120.87455 24.143768 37.30864 301.17124 -10.008573 0 Loop time of 1.60309 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 = -10.0085732383 -10.0085732383 -10.0085732383 Force two-norm initial, final = 0.807759 0.807759 Force max component initial, final = 0.790628 0.790628 Final line search alpha, max atom move = 1.20622e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 91.10 Neigh | 0.036353 | 0.036353 | 0.036353 | 0.0 | 2.27 Comm | 0.022919 | 0.022919 | 0.022919 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Other | | 0.08334 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386 -10.007392 -10.007392 123.28941 23.205941 37.339459 309.32283 -10.007392 0 1387 -10.007392 -10.007392 123.28941 23.205941 37.339459 309.32283 -10.007392 0 Loop time of 1.59862 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 = -10.0073915065 -10.0073915065 -10.0073915065 Force two-norm initial, final = 0.828357 0.828357 Force max component initial, final = 0.812027 0.812027 Final line search alpha, max atom move = 1.17444e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5049 | 1.5049 | 1.5049 | 0.0 | 94.14 Neigh | 0.044571 | 0.044571 | 0.044571 | 0.0 | 2.79 Comm | 0.0025237 | 0.0025237 | 0.0025237 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.04657 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387 -10.007409 -10.007409 123.18053 23.302657 37.40131 308.83762 -10.007409 0 1388 -10.007409 -10.007409 123.18053 23.302657 37.40131 308.83762 -10.007409 0 Loop time of 1.59611 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 = -10.0074089291 -10.0074089291 -10.0074089291 Force two-norm initial, final = 0.827158 0.827158 Force max component initial, final = 0.810753 0.810753 Final line search alpha, max atom move = 1.17628e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 94.39 Neigh | 0.024172 | 0.024172 | 0.024172 | 0.0 | 1.51 Comm | 0.022856 | 0.022856 | 0.022856 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.04248 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 1388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388 -10.008763 -10.008763 120.44997 24.192201 37.467124 299.69057 -10.008763 0 1389 -10.008763 -10.008763 120.44997 24.192201 37.467124 299.69057 -10.008763 0 Loop time of 1.57549 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 = -10.0087625327 -10.0087625327 -10.0087625327 Force two-norm initial, final = 0.804053 0.804053 Force max component initial, final = 0.786741 0.786741 Final line search alpha, max atom move = 1.21218e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5432 | 1.5432 | 1.5432 | 0.0 | 97.95 Neigh | 0.0038052 | 0.0038052 | 0.0038052 | 0.0 | 0.24 Comm | 0.0024457 | 0.0024457 | 0.0024457 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389 -10.011346 -10.011346 115.29239 25.932104 37.374042 282.57103 -10.011346 0 1390 -10.011346 -10.011346 115.29239 25.932104 37.374042 282.57103 -10.011346 0 Loop time of 1.61751 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 = -10.0113460861 -10.0113460861 -10.0113460861 Force two-norm initial, final = 0.761011 0.761011 Force max component initial, final = 0.741799 0.741799 Final line search alpha, max atom move = 1.28562e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4833 | 1.4833 | 1.4833 | 0.0 | 91.71 Neigh | 0.024087 | 0.024087 | 0.024087 | 0.0 | 1.49 Comm | 0.04326 | 0.04326 | 0.04326 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.06675 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390 -10.01495 -10.01495 108.07654 28.182038 37.254576 258.79301 -10.01495 0 1391 -10.01495 -10.01495 108.07654 28.182038 37.254576 258.79301 -10.01495 0 Loop time of 1.6007 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 = -10.0149495228 -10.0149495228 -10.0149495228 Force two-norm initial, final = 0.701831 0.701831 Force max component initial, final = 0.679377 0.679377 Final line search alpha, max atom move = 1.40375e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 95.43 Neigh | 0.024052 | 0.024052 | 0.024052 | 0.0 | 1.50 Comm | 0.0025535 | 0.0025535 | 0.0025535 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.04651 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391 -10.019343 -10.019343 99.259295 30.631217 37.123215 230.02345 -10.019343 0 1392 -10.019343 -10.019343 99.259295 30.631217 37.123215 230.02345 -10.019343 0 Loop time of 1.59582 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 = -10.0193429129 -10.0193429129 -10.0193429129 Force two-norm initial, final = 0.631392 0.631392 Force max component initial, final = 0.603852 0.603852 Final line search alpha, max atom move = 1.57932e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 95.68 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.23 Comm | 0.043146 | 0.043146 | 0.043146 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.02196 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392 -10.024283 -10.024283 89.35277 32.954248 36.957375 198.14669 -10.024283 0 1393 -10.024283 -10.024283 89.35277 32.954248 36.957375 198.14669 -10.024283 0 Loop time of 1.52683 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 = -10.0242829524 -10.0242829524 -10.0242829524 Force two-norm initial, final = 0.555325 0.555325 Force max component initial, final = 0.52017 0.52017 Final line search alpha, max atom move = 3.66678e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4947 | 1.4947 | 1.4947 | 0.0 | 97.90 Neigh | 0.0037279 | 0.0037279 | 0.0037279 | 0.0 | 0.24 Comm | 0.0024076 | 0.0024076 | 0.0024076 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393 -10.029381 -10.029381 78.994686 34.935261 36.822852 165.22594 -10.029381 0 1394 -10.029381 -10.029381 78.994686 34.935261 36.822852 165.22594 -10.029381 0 Loop time of 1.52816 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 = -10.0293814297 -10.0293814297 -10.0293814297 Force two-norm initial, final = 0.479975 0.479975 Force max component initial, final = 0.433747 0.433747 Final line search alpha, max atom move = 4.39737e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 95.51 Neigh | 0.040419 | 0.040419 | 0.040419 | 0.0 | 2.64 Comm | 0.0023477 | 0.0023477 | 0.0023477 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394 -10.034342 -10.034342 68.740232 36.421311 36.793081 133.00631 -10.034342 0 1395 -10.034342 -10.034342 68.740232 36.421311 36.793081 133.00631 -10.034342 0 Loop time of 1.53392 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 = -10.0343420084 -10.0343420084 -10.0343420084 Force two-norm initial, final = 0.41107 0.41107 Force max component initial, final = 0.349165 0.349165 Final line search alpha, max atom move = 5.4626e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4444 | 1.4444 | 1.4444 | 0.0 | 94.17 Neigh | 0.044523 | 0.044523 | 0.044523 | 0.0 | 2.90 Comm | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Other | | 0.04243 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395 -10.039122 -10.039122 58.916436 37.149531 36.761451 102.83833 -10.039122 0 1396 -10.039122 -10.039122 58.916436 37.149531 36.761451 102.83833 -10.039122 0 Loop time of 1.53472 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 = -10.039121594 -10.039121594 -10.039121594 Force two-norm initial, final = 0.353097 0.353097 Force max component initial, final = 0.269969 0.269969 Final line search alpha, max atom move = 7.06507e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4657 | 1.4657 | 1.4657 | 0.0 | 95.50 Neigh | 0.044558 | 0.044558 | 0.044558 | 0.0 | 2.90 Comm | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.02192 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396 -10.043413 -10.043413 50.000435 37.196785 36.865611 75.938908 -10.043413 0 1397 -10.043413 -10.043413 50.000435 37.196785 36.865611 75.938908 -10.043413 0 Loop time of 1.50748 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 = -10.0434127376 -10.0434127376 -10.0434127376 Force two-norm initial, final = 0.309774 0.309774 Force max component initial, final = 0.199353 0.199353 Final line search alpha, max atom move = 9.56769e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 96.52 Neigh | 0.0037849 | 0.0037849 | 0.0037849 | 0.0 | 0.25 Comm | 0.0023606 | 0.0023606 | 0.0023606 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68438 ave 68438 max 68438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68438 Ave neighs/atom = 589.983 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 : 1397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397 -10.047083 -10.047083 42.275921 36.643989 37.126262 53.057512 -10.047083 0 1398 -10.047083 -10.047083 42.275921 36.643989 37.126262 53.057512 -10.047083 0 Loop time of 1.53171 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 = -10.0470828293 -10.0470828293 -10.0470828293 Force two-norm initial, final = 0.281967 0.281967 Force max component initial, final = 0.139285 0.139285 Final line search alpha, max atom move = 1.36938e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 91.25 Neigh | 0.044531 | 0.044531 | 0.044531 | 0.0 | 2.91 Comm | 0.063483 | 0.063483 | 0.063483 | 0.0 | 4.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398 -10.050003 -10.050003 35.960528 35.771032 37.56372 34.546832 -10.050003 0 1399 -10.050003 -10.050003 35.960528 35.771032 37.56372 34.546832 -10.050003 0 Loop time of 1.60339 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 = -10.0500032826 -10.0500032826 -10.0500032826 Force two-norm initial, final = 0.267603 0.267603 Force max component initial, final = 0.0986114 0.0986114 Final line search alpha, max atom move = 9.67104e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5137 | 1.5137 | 1.5137 | 0.0 | 94.40 Neigh | 0.040436 | 0.040436 | 0.040436 | 0.0 | 2.52 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.02627 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399 -10.052294 -10.052294 31.021705 34.615867 38.1504 20.298847 -10.052294 0 1400 -10.052294 -10.052294 31.021705 34.615867 38.1504 20.298847 -10.052294 0 Loop time of 1.60006 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 = -10.0522940576 -10.0522940576 -10.0522940576 Force two-norm initial, final = 0.262244 0.262244 Force max component initial, final = 0.100152 0.100152 Final line search alpha, max atom move = 9.52231e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.551 | 1.551 | 1.551 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023053 | 0.0023053 | 0.0023053 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020473 | 0.020473 | 0.020473 | 0.0 | 1.28 Other | | 0.02627 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400 -10.053858 -10.053858 27.537187 33.195284 39.003997 10.412278 -10.053858 0 1401 -10.053858 -10.053858 27.537187 33.195284 39.003997 10.412278 -10.053858 0 Loop time of 1.57843 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 = -10.0538576164 -10.0538576164 -10.0538576164 Force two-norm initial, final = 0.261734 0.261734 Force max component initial, final = 0.102392 0.102392 Final line search alpha, max atom move = 9.31392e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02606 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401 -10.054785 -10.054785 25.393352 31.721953 40.088848 4.3692547 -10.054785 0 1402 -10.054785 -10.054785 25.393352 31.721953 40.088848 4.3692547 -10.054785 0 Loop time of 1.58425 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 = -10.0547845604 -10.0547845604 -10.0547845604 Force two-norm initial, final = 0.262866 0.262866 Force max component initial, final = 0.10524 0.10524 Final line search alpha, max atom move = 9.06187e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.515 | 1.515 | 1.515 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042991 | 0.042991 | 0.042991 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402 -10.055212 -10.055212 24.401385 30.275728 41.26487 1.6635573 -10.055212 0 1403 -10.055212 -10.055212 24.401385 30.275728 41.26487 1.6635573 -10.055212 0 Loop time of 1.51033 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 = -10.0552119385 -10.0552119385 -10.0552119385 Force two-norm initial, final = 0.263846 0.263846 Force max component initial, final = 0.108328 0.108328 Final line search alpha, max atom move = 1.76072e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.0464 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68646 ave 68646 max 68646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68646 Ave neighs/atom = 591.776 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 : 1403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403 -10.055215 -10.055215 24.388461 28.861273 42.64008 1.6640305 -10.055215 0 1404 -10.055215 -10.055215 24.388461 28.861273 42.64008 1.6640305 -10.055215 0 Loop time of 1.48789 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 = -10.0552146995 -10.0552146995 -10.0552146995 Force two-norm initial, final = 0.26426 0.26426 Force max component initial, final = 0.111938 0.111938 Final line search alpha, max atom move = 1.70394e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4639 | 1.4639 | 1.4639 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021615 | 0.0021615 | 0.0021615 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404 -10.054852 -10.054852 25.171097 27.508226 44.208824 3.7962418 -10.054852 0 1405 -10.054852 -10.054852 25.171097 27.508226 44.208824 3.7962418 -10.054852 0 Loop time of 1.49256 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 = -10.0548519041 -10.0548519041 -10.0548519041 Force two-norm initial, final = 0.264337 0.264337 Force max component initial, final = 0.116056 0.116056 Final line search alpha, max atom move = 1.64347e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042929 | 0.042929 | 0.042929 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405 -10.054366 -10.054366 26.412067 26.167401 45.786455 7.282345 -10.054366 0 1406 -10.054366 -10.054366 26.412067 26.167401 45.786455 7.282345 -10.054366 0 Loop time of 1.50445 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 = -10.0543658796 -10.0543658796 -10.0543658796 Force two-norm initial, final = 0.264319 0.264319 Force max component initial, final = 0.120198 0.120198 Final line search alpha, max atom move = 1.58685e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.08296 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406 -10.053647 -10.053647 28.036942 25.039796 47.367497 11.703532 -10.053647 0 1407 -10.053647 -10.053647 28.036942 25.039796 47.367497 11.703532 -10.053647 0 Loop time of 1.5054 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 = -10.0536469459 -10.0536469459 -10.0536469459 Force two-norm initial, final = 0.264837 0.264837 Force max component initial, final = 0.124348 0.124348 Final line search alpha, max atom move = 1.53388e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4447 | 1.4447 | 1.4447 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021479 | 0.0021479 | 0.0021479 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.05854 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407 -10.052936 -10.052936 29.707916 24.065462 48.74731 16.310976 -10.052936 0 1408 -10.052936 -10.052936 29.707916 24.065462 48.74731 16.310976 -10.052936 0 Loop time of 1.48882 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 = -10.0529359227 -10.0529359227 -10.0529359227 Force two-norm initial, final = 0.265824 0.265824 Force max component initial, final = 0.12797 0.12797 Final line search alpha, max atom move = 1.49046e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042901 | 0.042901 | 0.042901 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.005432 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408 -10.052267 -10.052267 31.257483 23.244803 50.005059 20.522587 -10.052267 0 1409 -10.052267 -10.052267 31.257483 23.244803 50.005059 20.522587 -10.052267 0 Loop time of 1.51045 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 = -10.0522666152 -10.0522666152 -10.0522666152 Force two-norm initial, final = 0.267323 0.267323 Force max component initial, final = 0.131272 0.131272 Final line search alpha, max atom move = 1.45297e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4618 | 1.4618 | 1.4618 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022584 | 0.022584 | 0.022584 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02599 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409 -10.051817 -10.051817 32.429697 22.599565 50.897714 23.791813 -10.051817 0 1410 -10.051817 -10.051817 32.429697 22.599565 50.897714 23.791813 -10.051817 0 Loop time of 1.48971 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 = -10.0518167694 -10.0518167694 -10.0518167694 Force two-norm initial, final = 0.2687 0.2687 Force max component initial, final = 0.133615 0.133615 Final line search alpha, max atom move = 1.42749e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4822 | 1.4822 | 1.4822 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.005348 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410 -10.051506 -10.051506 33.194165 22.246909 51.473953 25.861635 -10.051506 0 1411 -10.051506 -10.051506 33.194165 22.246909 51.473953 25.861635 -10.051506 0 Loop time of 1.53396 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 = -10.0515059462 -10.0515059462 -10.0515059462 Force two-norm initial, final = 0.269773 0.269773 Force max component initial, final = 0.135128 0.135128 Final line search alpha, max atom move = 1.41151e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4483 | 1.4483 | 1.4483 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.06309 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411 -10.051372 -10.051372 33.465178 22.152568 51.679404 26.563563 -10.051372 0 1412 -10.051372 -10.051372 33.465178 22.152568 51.679404 26.563563 -10.051372 0 Loop time of 1.48908 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 = -10.051372188 -10.051372188 -10.051372188 Force two-norm initial, final = 0.270207 0.270207 Force max component initial, final = 0.135668 0.135668 Final line search alpha, max atom move = 1.4059e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.04639 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412 -10.051488 -10.051488 33.169659 22.364126 51.459439 25.685414 -10.051488 0 1413 -10.051488 -10.051488 33.169659 22.364126 51.459439 25.685414 -10.051488 0 Loop time of 1.4832 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 = -10.0514878911 -10.0514878911 -10.0514878911 Force two-norm initial, final = 0.269765 0.269765 Force max component initial, final = 0.13509 0.13509 Final line search alpha, max atom move = 1.41191e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4755 | 1.4755 | 1.4755 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022118 | 0.0022118 | 0.0022118 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.005478 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413 -10.05192 -10.05192 32.278466 22.684662 50.804951 23.345785 -10.05192 0 1414 -10.05192 -10.05192 32.278466 22.684662 50.804951 23.345785 -10.05192 0 Loop time of 1.5098 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 = -10.0519203412 -10.0519203412 -10.0519203412 Force two-norm initial, final = 0.268473 0.268473 Force max component initial, final = 0.133372 0.133372 Final line search alpha, max atom move = 1.4301e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021985 | 0.0021985 | 0.0021985 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414 -10.052527 -10.052527 30.960785 23.266834 49.808817 19.806703 -10.052527 0 1415 -10.052527 -10.052527 30.960785 23.266834 49.808817 19.806703 -10.052527 0 Loop time of 1.50993 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 = -10.0525270248 -10.0525270248 -10.0525270248 Force two-norm initial, final = 0.266874 0.266874 Force max component initial, final = 0.130757 0.130757 Final line search alpha, max atom move = 1.4587e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021272 | 0.0021272 | 0.0021272 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02176 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415 -10.053307 -10.053307 29.312652 23.983497 48.498091 15.456369 -10.053307 0 1416 -10.053307 -10.053307 29.312652 23.983497 48.498091 15.456369 -10.053307 0 Loop time of 1.50551 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 = -10.0533066085 -10.0533066085 -10.0533066085 Force two-norm initial, final = 0.265299 0.265299 Force max component initial, final = 0.127316 0.127316 Final line search alpha, max atom move = 1.49812e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.04637 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416 -10.054161 -10.054161 27.532257 24.862849 47.024548 10.709373 -10.054161 0 1417 -10.054161 -10.054161 27.532257 24.862849 47.024548 10.709373 -10.054161 0 Loop time of 1.5046 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 = -10.0541605901 -10.0541605901 -10.0541605901 Force two-norm initial, final = 0.264215 0.264215 Force max component initial, final = 0.123448 0.123448 Final line search alpha, max atom move = 1.54507e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021417 | 0.0021417 | 0.0021417 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417 -10.054872 -10.054872 25.92823 26.014082 45.428211 6.3423963 -10.054872 0 1418 -10.054872 -10.054872 25.92823 26.014082 45.428211 6.3423963 -10.054872 0 Loop time of 1.50992 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 = -10.0548721818 -10.0548721818 -10.0548721818 Force two-norm initial, final = 0.263804 0.263804 Force max component initial, final = 0.119257 0.119257 Final line search alpha, max atom move = 1.59936e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4288 | 1.4288 | 1.4288 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.0789 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 1418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418 -10.055379 -10.055379 24.703361 27.344063 43.83936 2.9266605 -10.055379 0 1419 -10.055379 -10.055379 24.703361 27.344063 43.83936 2.9266605 -10.055379 0 Loop time of 1.50934 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 = -10.0553788542 -10.0553788542 -10.0553788542 Force two-norm initial, final = 0.263854 0.263854 Force max component initial, final = 0.115086 0.115086 Final line search alpha, max atom move = 1.65732e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.005501 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419 -10.05577 -10.05577 23.947094 28.709032 42.209831 0.92241798 -10.05577 0 1420 -10.05577 -10.05577 23.947094 28.709032 42.209831 0.92241798 -10.05577 0 Loop time of 1.52923 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 = -10.055770383 -10.055770383 -10.055770383 Force two-norm initial, final = 0.263705 0.263705 Force max component initial, final = 0.110808 0.110808 Final line search alpha, max atom move = 1.72131e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.0422 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420 -10.055745 -10.055745 24.040658 30.128524 40.806111 1.1873404 -10.055745 0 1421 -10.055745 -10.055745 24.040658 30.128524 40.806111 1.1873404 -10.055745 0 Loop time of 1.48757 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 = -10.0557452536 -10.0557452536 -10.0557452536 Force two-norm initial, final = 0.263174 0.263174 Force max component initial, final = 0.107123 0.107123 Final line search alpha, max atom move = 1.78052e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4227 | 1.4227 | 1.4227 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059315 | 0.059315 | 0.059315 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005522 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421 -10.055182 -10.055182 25.212754 31.740028 39.598338 4.2998958 -10.055182 0 1422 -10.055182 -10.055182 25.212754 31.740028 39.598338 4.2998958 -10.055182 0 Loop time of 1.57501 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 = -10.0551824286 -10.0551824286 -10.0551824286 Force two-norm initial, final = 0.262176 0.262176 Force max component initial, final = 0.103953 0.103953 Final line search alpha, max atom move = 9.17413e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5262 | 1.5262 | 1.5262 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.04653 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422 -10.054152 -10.054152 27.523068 33.250383 38.543461 10.775359 -10.054152 0 1423 -10.054152 -10.054152 27.523068 33.250383 38.543461 10.775359 -10.054152 0 Loop time of 1.58342 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 = -10.0541516732 -10.0541516732 -10.0541516732 Force two-norm initial, final = 0.26108 0.26108 Force max component initial, final = 0.101183 0.101183 Final line search alpha, max atom move = 9.42521e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.555 | 1.555 | 1.555 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02264 | 0.02264 | 0.02264 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.0057 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423 -10.052517 -10.052517 31.155854 34.638753 37.717491 21.111318 -10.052517 0 1424 -10.052517 -10.052517 31.155854 34.638753 37.717491 21.111318 -10.052517 0 Loop time of 1.57885 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 = -10.0525169372 -10.0525169372 -10.0525169372 Force two-norm initial, final = 0.261784 0.261784 Force max component initial, final = 0.0990151 0.0990151 Final line search alpha, max atom move = 9.63161e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Other | | 0.02202 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424 -10.050015 -10.050015 36.351767 35.953 37.199981 35.902322 -10.050015 0 1425 -10.050015 -10.050015 36.351767 35.953 37.199981 35.902322 -10.050015 0 Loop time of 1.60231 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 = -10.0500146944 -10.0500146944 -10.0500146944 Force two-norm initial, final = 0.268019 0.268019 Force max component initial, final = 0.0976565 0.0976565 Final line search alpha, max atom move = 9.7656e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4722 | 1.4722 | 1.4722 | 0.0 | 91.88 Neigh | 0.003638 | 0.003638 | 0.003638 | 0.0 | 0.23 Comm | 0.0024745 | 0.0024745 | 0.0024745 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020453 | 0.020453 | 0.020453 | 0.0 | 1.28 Other | | 0.1036 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425 -10.046982 -10.046982 42.8448 36.817669 36.781637 54.935096 -10.046982 0 1426 -10.046982 -10.046982 42.8448 36.817669 36.781637 54.935096 -10.046982 0 Loop time of 1.53409 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 = -10.0469823719 -10.0469823719 -10.0469823719 Force two-norm initial, final = 0.283565 0.283565 Force max component initial, final = 0.144214 0.144214 Final line search alpha, max atom move = 1.32258e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 93.13 Neigh | 0.0036952 | 0.0036952 | 0.0036952 | 0.0 | 0.24 Comm | 0.063609 | 0.063609 | 0.063609 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.038 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426 -10.043224 -10.043224 50.719032 37.309663 36.54745 78.299984 -10.043224 0 1427 -10.043224 -10.043224 50.719032 37.309663 36.54745 78.299984 -10.043224 0 Loop time of 1.51278 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 = -10.0432241876 -10.0432241876 -10.0432241876 Force two-norm initial, final = 0.31291 0.31291 Force max component initial, final = 0.205551 0.205551 Final line search alpha, max atom move = 9.27919e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 96.81 Neigh | 0.0037 | 0.0037 | 0.0037 | 0.0 | 0.24 Comm | 0.0023584 | 0.0023584 | 0.0023584 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.04213 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9224 ave 9224 max 9224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427 -10.038917 -10.038917 59.713504 37.090935 36.463173 105.5864 -10.038917 0 1428 -10.038917 -10.038917 59.713504 37.090935 36.463173 105.5864 -10.038917 0 Loop time of 1.52829 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 = -10.0389168768 -10.0389168768 -10.0389168768 Force two-norm initial, final = 0.357735 0.357735 Force max component initial, final = 0.277183 0.277183 Final line search alpha, max atom move = 6.88119e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 95.22 Neigh | 0.0038049 | 0.0038049 | 0.0038049 | 0.0 | 0.25 Comm | 0.0025287 | 0.0025287 | 0.0025287 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Other | | 0.06667 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 1428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428 -10.039427 -10.039427 58.663206 36.820626 36.831997 102.33699 -10.039427 0 1429 -10.039427 -10.039427 58.663206 36.820626 36.831997 102.33699 -10.039427 0 Loop time of 1.52571 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 = -10.0394267189 -10.0394267189 -10.0394267189 Force two-norm initial, final = 0.351945 0.351945 Force max component initial, final = 0.268653 0.268653 Final line search alpha, max atom move = 7.09968e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4327 | 1.4327 | 1.4327 | 0.0 | 93.90 Neigh | 0.024082 | 0.024082 | 0.024082 | 0.0 | 1.58 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04611 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429 -10.03473 -10.03473 68.302013 36.04112 36.976824 131.88809 -10.03473 0 1430 -10.03473 -10.03473 68.302013 36.04112 36.976824 131.88809 -10.03473 0 Loop time of 1.49997 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 = -10.0347296082 -10.0347296082 -10.0347296082 Force two-norm initial, final = 0.408591 0.408591 Force max component initial, final = 0.346229 0.346229 Final line search alpha, max atom move = 5.50891e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 96.51 Neigh | 0.0037098 | 0.0037098 | 0.0037098 | 0.0 | 0.25 Comm | 0.0023797 | 0.0023797 | 0.0023797 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430 -10.029776 -10.029776 78.402974 34.567251 37.143656 163.49802 -10.029776 0 1431 -10.029776 -10.029776 78.402974 34.567251 37.143656 163.49802 -10.029776 0 Loop time of 1.52136 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 = -10.029775577 -10.029775577 -10.029775577 Force two-norm initial, final = 0.476052 0.476052 Force max component initial, final = 0.429211 0.429211 Final line search alpha, max atom move = 4.44385e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4283 | 1.4283 | 1.4283 | 0.0 | 93.88 Neigh | 0.024104 | 0.024104 | 0.024104 | 0.0 | 1.58 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.04613 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431 -10.024776 -10.024776 88.510842 32.581323 37.341294 195.60991 -10.024776 0 1432 -10.024776 -10.024776 88.510842 32.581323 37.341294 195.60991 -10.024776 0 Loop time of 1.53385 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 = -10.024775886 -10.024775886 -10.024775886 Force two-norm initial, final = 0.549336 0.549336 Force max component initial, final = 0.51351 0.51351 Final line search alpha, max atom move = 3.71433e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 95.23 Neigh | 0.003742 | 0.003742 | 0.003742 | 0.0 | 0.24 Comm | 0.022874 | 0.022874 | 0.022874 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432 -10.019996 -10.019996 98.097201 30.290937 37.58204 226.41863 -10.019996 0 1433 -10.019996 -10.019996 98.097201 30.290937 37.58204 226.41863 -10.019996 0 Loop time of 1.53394 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 = -10.0199956479 -10.0199956479 -10.0199956479 Force two-norm initial, final = 0.622651 0.622651 Force max component initial, final = 0.594389 0.594389 Final line search alpha, max atom move = 3.20892e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4856 | 1.4856 | 1.4856 | 0.0 | 96.85 Neigh | 0.0036371 | 0.0036371 | 0.0036371 | 0.0 | 0.24 Comm | 0.0024574 | 0.0024574 | 0.0024574 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Other | | 0.04221 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433 -10.015661 -10.015661 106.65408 27.967278 37.861679 254.13328 -10.015661 0 1434 -10.015661 -10.015661 106.65408 27.967278 37.861679 254.13328 -10.015661 0 Loop time of 1.58702 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 = -10.0156610264 -10.0156610264 -10.0156610264 Force two-norm initial, final = 0.690384 0.690384 Force max component initial, final = 0.667145 0.667145 Final line search alpha, max atom move = 1.42949e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5547 | 1.5547 | 1.5547 | 0.0 | 97.96 Neigh | 0.0037591 | 0.0037591 | 0.0037591 | 0.0 | 0.24 Comm | 0.022821 | 0.022821 | 0.022821 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.00566 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434 -10.012243 -10.012243 113.50508 25.796609 38.046079 276.67254 -10.012243 0 1435 -10.012243 -10.012243 113.50508 25.796609 38.046079 276.67254 -10.012243 0 Loop time of 1.58102 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 = -10.0122433366 -10.0122433366 -10.0122433366 Force two-norm initial, final = 0.746333 0.746333 Force max component initial, final = 0.726314 0.726314 Final line search alpha, max atom move = 1.31303e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 94.60 Neigh | 0.003665 | 0.003665 | 0.003665 | 0.0 | 0.23 Comm | 0.039207 | 0.039207 | 0.039207 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.04246 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435 -10.009903 -10.009903 118.25777 24.074745 38.166181 292.53239 -10.009903 0 1436 -10.009903 -10.009903 118.25777 24.074745 38.166181 292.53239 -10.009903 0 Loop time of 1.59786 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 = -10.0099034158 -10.0099034158 -10.0099034158 Force two-norm initial, final = 0.786076 0.786076 Force max component initial, final = 0.767949 0.767949 Final line search alpha, max atom move = 1.24185e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5084 | 1.5084 | 1.5084 | 0.0 | 94.40 Neigh | 0.040452 | 0.040452 | 0.040452 | 0.0 | 2.53 Comm | 0.0024722 | 0.0024722 | 0.0024722 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.04651 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436 -10.00866 -10.00866 120.70205 23.218884 38.290104 300.59715 -10.00866 0 1437 -10.00866 -10.00866 120.70205 23.218884 38.290104 300.59715 -10.00866 0 Loop time of 1.60839 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 = -10.0086603837 -10.0086603837 -10.0086603837 Force two-norm initial, final = 0.806428 0.806428 Force max component initial, final = 0.78912 0.78912 Final line search alpha, max atom move = 1.20853e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5346 | 1.5346 | 1.5346 | 0.0 | 95.41 Neigh | 0.044783 | 0.044783 | 0.044783 | 0.0 | 2.78 Comm | 0.0025756 | 0.0025756 | 0.0025756 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.02636 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437 -10.008683 -10.008683 120.60903 23.294102 38.314564 300.21841 -10.008683 0 1438 -10.008683 -10.008683 120.60903 23.294102 38.314564 300.21841 -10.008683 0 Loop time of 1.62455 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 = -10.0086825343 -10.0086825343 -10.0086825343 Force two-norm initial, final = 0.805488 0.805488 Force max component initial, final = 0.788126 0.788126 Final line search alpha, max atom move = 1.21005e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5715 | 1.5715 | 1.5715 | 0.0 | 96.73 Neigh | 0.024216 | 0.024216 | 0.024216 | 0.0 | 1.49 Comm | 0.0025923 | 0.0025923 | 0.0025923 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.02621 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438 -10.010046 -10.010046 117.92572 24.095444 38.303337 291.37839 -10.010046 0 1439 -10.010046 -10.010046 117.92572 24.095444 38.303337 291.37839 -10.010046 0 Loop time of 1.60227 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 = -10.0100461703 -10.0100461703 -10.0100461703 Force two-norm initial, final = 0.783202 0.783202 Force max component initial, final = 0.76492 0.76492 Final line search alpha, max atom move = 1.24676e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 96.71 Neigh | 0.0037394 | 0.0037394 | 0.0037394 | 0.0 | 0.23 Comm | 0.043212 | 0.043212 | 0.043212 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005639 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439 -10.012552 -10.012552 112.91405 25.81025 38.160391 274.77151 -10.012552 0 1440 -10.012552 -10.012552 112.91405 25.81025 38.160391 274.77151 -10.012552 0 Loop time of 1.60052 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 = -10.0125523542 -10.0125523542 -10.0125523542 Force two-norm initial, final = 0.741591 0.741591 Force max component initial, final = 0.721324 0.721324 Final line search alpha, max atom move = 1.32212e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 97.21 Neigh | 0.0038221 | 0.0038221 | 0.0038221 | 0.0 | 0.24 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.02205 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440 -10.016036 -10.016036 105.9038 28.014892 38.017901 251.6786 -10.016036 0 1441 -10.016036 -10.016036 105.9038 28.014892 38.017901 251.6786 -10.016036 0 Loop time of 1.60359 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 = -10.016035537 -10.016035537 -10.016035537 Force two-norm initial, final = 0.684354 0.684354 Force max component initial, final = 0.660701 0.660701 Final line search alpha, max atom move = 1.44343e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 93.66 Neigh | 0.040528 | 0.040528 | 0.040528 | 0.0 | 2.53 Comm | 0.022865 | 0.022865 | 0.022865 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.03827 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441 -10.02039 -10.02039 97.251187 30.374144 37.762042 223.61737 -10.02039 0 1442 -10.02039 -10.02039 97.251187 30.374144 37.762042 223.61737 -10.02039 0 Loop time of 1.55502 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 = -10.020389945 -10.020389945 -10.020389945 Force two-norm initial, final = 0.615931 0.615931 Force max component initial, final = 0.587035 0.587035 Final line search alpha, max atom move = 3.24912e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.441 | 1.441 | 1.441 | 0.0 | 92.66 Neigh | 0.044711 | 0.044711 | 0.044711 | 0.0 | 2.88 Comm | 0.00247 | 0.00247 | 0.00247 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.06682 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442 -10.025162 -10.025162 87.621869 32.681301 37.549721 192.63459 -10.025162 0 1443 -10.025162 -10.025162 87.621869 32.681301 37.549721 192.63459 -10.025162 0 Loop time of 1.53413 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 = -10.0251623254 -10.0251623254 -10.0251623254 Force two-norm initial, final = 0.542466 0.542466 Force max component initial, final = 0.5057 0.5057 Final line search alpha, max atom move = 3.7717e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 96.58 Neigh | 0.0037439 | 0.0037439 | 0.0037439 | 0.0 | 0.24 Comm | 0.022845 | 0.022845 | 0.022845 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443 -10.030099 -10.030099 77.545011 34.663157 37.348653 160.62322 -10.030099 0 1444 -10.030099 -10.030099 77.545011 34.663157 37.348653 160.62322 -10.030099 0 Loop time of 1.50898 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 = -10.0300990202 -10.0300990202 -10.0300990202 Force two-norm initial, final = 0.469812 0.469812 Force max component initial, final = 0.421664 0.421664 Final line search alpha, max atom move = 4.52338e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3996 | 1.3996 | 1.3996 | 0.0 | 92.75 Neigh | 0.0036759 | 0.0036759 | 0.0036759 | 0.0 | 0.24 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.06255 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 1444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444 -10.035007 -10.035007 67.491757 36.120885 37.172323 129.18206 -10.035007 0 1445 -10.035007 -10.035007 67.491757 36.120885 37.172323 129.18206 -10.035007 0 Loop time of 1.50809 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 = -10.0350072438 -10.0350072438 -10.0350072438 Force two-norm initial, final = 0.403265 0.403265 Force max component initial, final = 0.339126 0.339126 Final line search alpha, max atom move = 5.62431e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 96.53 Neigh | 0.0037892 | 0.0037892 | 0.0037892 | 0.0 | 0.25 Comm | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445 -10.03955 -10.03955 58.009046 36.923173 37.138974 99.964991 -10.03955 0 1446 -10.03955 -10.03955 58.009046 36.923173 37.138974 99.964991 -10.03955 0 Loop time of 1.5294 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 = -10.0395500662 -10.0395500662 -10.0395500662 Force two-norm initial, final = 0.34811 0.34811 Force max component initial, final = 0.262426 0.262426 Final line search alpha, max atom move = 7.26815e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.49 Neigh | 0.024181 | 0.024181 | 0.024181 | 0.0 | 1.58 Comm | 0.022865 | 0.022865 | 0.022865 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.0218 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446 -10.043759 -10.043759 49.3133 36.988598 37.141054 73.810248 -10.043759 0 1447 -10.043759 -10.043759 49.3133 36.988598 37.141054 73.810248 -10.043759 0 Loop time of 1.53608 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 = -10.0437589497 -10.0437589497 -10.0437589497 Force two-norm initial, final = 0.30684 0.30684 Force max component initial, final = 0.193765 0.193765 Final line search alpha, max atom move = 9.84362e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.467 | 1.467 | 1.467 | 0.0 | 95.50 Neigh | 0.0037649 | 0.0037649 | 0.0037649 | 0.0 | 0.25 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.04233 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68462 ave 68462 max 68462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68462 Ave neighs/atom = 590.19 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 : 1447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447 -10.047354 -10.047354 41.799196 36.467191 37.329154 51.601243 -10.047354 0 1448 -10.047354 -10.047354 41.799196 36.467191 37.329154 51.601243 -10.047354 0 Loop time of 1.53303 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 = -10.0473539598 -10.0473539598 -10.0473539598 Force two-norm initial, final = 0.280565 0.280565 Force max component initial, final = 0.135462 0.135462 Final line search alpha, max atom move = 1.40803e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 98.17 Neigh | 0.020115 | 0.020115 | 0.020115 | 0.0 | 1.31 Comm | 0.0023918 | 0.0023918 | 0.0023918 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.005458 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448 -10.050128 -10.050128 35.744321 35.698821 37.719545 33.814596 -10.050128 0 1449 -10.050128 -10.050128 35.744321 35.698821 37.719545 33.814596 -10.050128 0 Loop time of 1.60407 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 = -10.0501275854 -10.0501275854 -10.0501275854 Force two-norm initial, final = 0.267284 0.267284 Force max component initial, final = 0.0990205 0.0990205 Final line search alpha, max atom move = 9.63108e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 95.70 Neigh | 0.024144 | 0.024144 | 0.024144 | 0.0 | 1.51 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449 -10.052276 -10.052276 31.0585 34.541813 38.314717 20.318971 -10.052276 0 1450 -10.052276 -10.052276 31.0585 34.541813 38.314717 20.318971 -10.052276 0 Loop time of 1.57948 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 = -10.052276163 -10.052276163 -10.052276163 Force two-norm initial, final = 0.262363 0.262363 Force max component initial, final = 0.100583 0.100583 Final line search alpha, max atom move = 9.48148e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5143 | 1.5143 | 1.5143 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038978 | 0.038978 | 0.038978 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02612 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450 -10.05376 -10.05376 27.776414 33.218803 39.117456 10.992984 -10.05376 0 1451 -10.05376 -10.05376 27.776414 33.218803 39.117456 10.992984 -10.05376 0 Loop time of 1.57835 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 = -10.0537598371 -10.0537598371 -10.0537598371 Force two-norm initial, final = 0.261804 0.261804 Force max component initial, final = 0.10269 0.10269 Final line search alpha, max atom move = 9.28691e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022066 | 0.0022066 | 0.0022066 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.04643 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68646 ave 68646 max 68646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68646 Ave neighs/atom = 591.776 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 : 1451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451 -10.054629 -10.054629 25.815725 31.792036 40.087514 5.5676245 -10.054629 0 1452 -10.054629 -10.054629 25.815725 31.792036 40.087514 5.5676245 -10.054629 0 Loop time of 1.50521 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 = -10.0546291992 -10.0546291992 -10.0546291992 Force two-norm initial, final = 0.262604 0.262604 Force max component initial, final = 0.105237 0.105237 Final line search alpha, max atom move = 1.81244e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021262 | 0.0021262 | 0.0021262 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452 -10.05496 -10.05496 25.034328 30.369954 41.293054 3.4399755 -10.05496 0 1453 -10.05496 -10.05496 25.034328 30.369954 41.293054 3.4399755 -10.05496 0 Loop time of 1.51091 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 = -10.0549604479 -10.0549604479 -10.0549604479 Force two-norm initial, final = 0.263348 0.263348 Force max component initial, final = 0.108402 0.108402 Final line search alpha, max atom move = 1.75952e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4501 | 1.4501 | 1.4501 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.04223 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453 -10.054826 -10.054826 25.260618 29.012261 42.70567 4.063923 -10.054826 0 1454 -10.054826 -10.054826 25.260618 29.012261 42.70567 4.063923 -10.054826 0 Loop time of 1.50986 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 = -10.0548264388 -10.0548264388 -10.0548264388 Force two-norm initial, final = 0.263661 0.263661 Force max component initial, final = 0.11211 0.11211 Final line search alpha, max atom move = 1.70132e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002213 | 0.002213 | 0.002213 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.04631 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454 -10.054366 -10.054366 26.24898 27.670735 44.27183 6.8043756 -10.054366 0 1455 -10.054366 -10.054366 26.24898 27.670735 44.27183 6.8043756 -10.054366 0 Loop time of 1.50855 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 = -10.0543661031 -10.0543661031 -10.0543661031 Force two-norm initial, final = 0.263742 0.263742 Force max component initial, final = 0.116221 0.116221 Final line search alpha, max atom move = 1.64113e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.02186 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455 -10.053746 -10.053746 27.717873 26.344787 45.864104 10.944727 -10.053746 0 1456 -10.053746 -10.053746 27.717873 26.344787 45.864104 10.944727 -10.053746 0 Loop time of 1.50551 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 = -10.0537457137 -10.0537457137 -10.0537457137 Force two-norm initial, final = 0.263983 0.263983 Force max component initial, final = 0.120401 0.120401 Final line search alpha, max atom move = 1.58416e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456 -10.052976 -10.052976 29.498054 25.17838 47.437281 15.8785 -10.052976 0 1457 -10.052976 -10.052976 29.498054 25.17838 47.437281 15.8785 -10.052976 0 Loop time of 1.50408 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 = -10.0529759664 -10.0529759664 -10.0529759664 Force two-norm initial, final = 0.264891 0.264891 Force max component initial, final = 0.124531 0.124531 Final line search alpha, max atom move = 1.53162e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4353 | 1.4353 | 1.4353 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457 -10.052183 -10.052183 31.335612 24.166091 48.835808 21.004937 -10.052183 0 1458 -10.052183 -10.052183 31.335612 24.166091 48.835808 21.004937 -10.052183 0 Loop time of 1.50502 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 = -10.0521826366 -10.0521826366 -10.0521826366 Force two-norm initial, final = 0.266477 0.266477 Force max component initial, final = 0.128203 0.128203 Final line search alpha, max atom move = 1.48776e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4402 | 1.4402 | 1.4402 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022611 | 0.022611 | 0.022611 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.04214 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458 -10.051463 -10.051463 33.010677 23.323864 50.050481 25.657686 -10.051463 0 1459 -10.051463 -10.051463 33.010677 23.323864 50.050481 25.657686 -10.051463 0 Loop time of 1.48972 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 = -10.051462995 -10.051462995 -10.051462995 Force two-norm initial, final = 0.268559 0.268559 Force max component initial, final = 0.131391 0.131391 Final line search alpha, max atom move = 1.45165e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4045 | 1.4045 | 1.4045 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021656 | 0.0021656 | 0.0021656 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.08299 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459 -10.05092 -10.05092 34.320354 22.652596 50.996096 29.312369 -10.05092 0 1460 -10.05092 -10.05092 34.320354 22.652596 50.996096 29.312369 -10.05092 0 Loop time of 1.50777 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 = -10.0509200698 -10.0509200698 -10.0509200698 Force two-norm initial, final = 0.270592 0.270592 Force max component initial, final = 0.133874 0.133874 Final line search alpha, max atom move = 1.42474e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 96.79 Neigh | 0.020151 | 0.020151 | 0.020151 | 0.0 | 1.34 Comm | 0.0023682 | 0.0023682 | 0.0023682 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460 -10.050535 -10.050535 35.18372 22.336649 51.626367 31.588144 -10.050535 0 1461 -10.050535 -10.050535 35.18372 22.336649 51.626367 31.588144 -10.050535 0 Loop time of 1.53028 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 = -10.0505354498 -10.0505354498 -10.0505354498 Force two-norm initial, final = 0.272137 0.272137 Force max component initial, final = 0.135528 0.135528 Final line search alpha, max atom move = 1.40734e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 96.58 Neigh | 0.023985 | 0.023985 | 0.023985 | 0.0 | 1.57 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.00545 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 1461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461 -10.050448 -10.050448 35.435837 22.199697 51.793359 32.314456 -10.050448 0 1462 -10.050448 -10.050448 35.435837 22.199697 51.793359 32.314456 -10.050448 0 Loop time of 1.53258 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 = -10.0504481642 -10.0504481642 -10.0504481642 Force two-norm initial, final = 0.272591 0.272591 Force max component initial, final = 0.135967 0.135967 Final line search alpha, max atom move = 1.40281e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3986 | 1.3986 | 1.3986 | 0.0 | 91.26 Neigh | 0.003654 | 0.003654 | 0.003654 | 0.0 | 0.24 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 6.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 1462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462 -10.050674 -10.050674 35.045959 22.289122 51.478392 31.370363 -10.050674 0 1463 -10.050674 -10.050674 35.045959 22.289122 51.478392 31.370363 -10.050674 0 Loop time of 1.53063 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 = -10.0506736563 -10.0506736563 -10.0506736563 Force two-norm initial, final = 0.271797 0.271797 Force max component initial, final = 0.13514 0.13514 Final line search alpha, max atom move = 1.41139e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 96.83 Neigh | 0.0036733 | 0.0036733 | 0.0036733 | 0.0 | 0.24 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.02196 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463 -10.051058 -10.051058 34.153997 22.724608 50.875414 28.861969 -10.051058 0 1464 -10.051058 -10.051058 34.153997 22.724608 50.875414 28.861969 -10.051058 0 Loop time of 1.50758 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 = -10.0510576834 -10.0510576834 -10.0510576834 Force two-norm initial, final = 0.270241 0.270241 Force max component initial, final = 0.133557 0.133557 Final line search alpha, max atom move = 1.42812e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 94.10 Neigh | 0.00365 | 0.00365 | 0.00365 | 0.0 | 0.24 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.06258 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464 -10.051716 -10.051716 32.734345 23.33116 49.876475 24.995398 -10.051716 0 1465 -10.051716 -10.051716 32.734345 23.33116 49.876475 24.995398 -10.051716 0 Loop time of 1.48859 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 = -10.0517155402 -10.0517155402 -10.0517155402 Force two-norm initial, final = 0.26805 0.26805 Force max component initial, final = 0.130935 0.130935 Final line search alpha, max atom move = 1.45672e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465 -10.052545 -10.052545 30.962681 24.079655 48.616973 20.191416 -10.052545 0 1466 -10.052545 -10.052545 30.962681 24.079655 48.616973 20.191416 -10.052545 0 Loop time of 1.50985 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 = -10.0525448292 -10.0525448292 -10.0525448292 Force two-norm initial, final = 0.265883 0.265883 Force max component initial, final = 0.127628 0.127628 Final line search alpha, max atom move = 1.49446e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022573 | 0.022573 | 0.022573 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.04631 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68606 ave 68606 max 68606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68606 Ave neighs/atom = 591.431 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 : 1466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466 -10.05348 -10.05348 29.015163 24.979379 47.125261 14.94085 -10.05348 0 1467 -10.05348 -10.05348 29.015163 24.979379 47.125261 14.94085 -10.05348 0 Loop time of 1.51064 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 = -10.0534803865 -10.0534803865 -10.0534803865 Force two-norm initial, final = 0.264181 0.264181 Force max component initial, final = 0.123712 0.123712 Final line search alpha, max atom move = 1.54176e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4865 | 1.4865 | 1.4865 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018526 | 0.018526 | 0.018526 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Other | | 0.005491 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467 -10.054245 -10.054245 27.249976 26.15925 45.557275 10.033403 -10.054245 0 1468 -10.054245 -10.054245 27.249976 26.15925 45.557275 10.033403 -10.054245 0 Loop time of 1.50933 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 = -10.0542451754 -10.0542451754 -10.0542451754 Force two-norm initial, final = 0.263409 0.263409 Force max component initial, final = 0.119596 0.119596 Final line search alpha, max atom move = 1.59483e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468 -10.05489 -10.05489 25.787019 27.476689 43.934215 5.9501527 -10.05489 0 1469 -10.05489 -10.05489 25.787019 27.476689 43.934215 5.9501527 -10.05489 0 Loop time of 1.5043 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 = -10.0548901338 -10.0548901338 -10.0548901338 Force two-norm initial, final = 0.2632 0.2632 Force max component initial, final = 0.115335 0.115335 Final line search alpha, max atom move = 1.65375e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022497 | 0.022497 | 0.022497 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.005398 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469 -10.055326 -10.055326 24.855286 28.818547 42.384509 3.3628036 -10.055326 0 1470 -10.055326 -10.055326 24.855286 28.818547 42.384509 3.3628036 -10.055326 0 Loop time of 1.48314 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 = -10.055325893 -10.055325893 -10.055325893 Force two-norm initial, final = 0.263158 0.263158 Force max component initial, final = 0.111267 0.111267 Final line search alpha, max atom move = 1.71421e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470 -10.055426 -10.055426 24.705006 30.222531 40.957415 2.9350706 -10.055426 0 1471 -10.055426 -10.055426 24.705006 30.222531 40.957415 2.9350706 -10.055426 0 Loop time of 1.50463 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 = -10.0554260666 -10.0554260666 -10.0554260666 Force two-norm initial, final = 0.262813 0.262813 Force max component initial, final = 0.10752 0.10752 Final line search alpha, max atom move = 1.77394e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020461 | 0.020461 | 0.020461 | 0.0 | 1.36 Other | | 0.005399 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471 -10.05503 -10.05503 25.596342 31.769918 39.679711 5.3393983 -10.05503 0 1472 -10.05503 -10.05503 25.596342 31.769918 39.679711 5.3393983 -10.05503 0 Loop time of 1.58098 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 = -10.055030447 -10.055030447 -10.055030447 Force two-norm initial, final = 0.262002 0.262002 Force max component initial, final = 0.104166 0.104166 Final line search alpha, max atom move = 9.15531e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5359 | 1.5359 | 1.5359 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023396 | 0.0023396 | 0.0023396 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Other | | 0.04262 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472 -10.054091 -10.054091 27.679975 33.234775 38.674887 11.130264 -10.054091 0 1473 -10.054091 -10.054091 27.679975 33.234775 38.674887 11.130264 -10.054091 0 Loop time of 1.57715 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 = -10.0540905465 -10.0540905465 -10.0540905465 Force two-norm initial, final = 0.261164 0.261164 Force max component initial, final = 0.101528 0.101528 Final line search alpha, max atom move = 9.39318e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.04643 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473 -10.052511 -10.052511 31.109733 34.596693 37.901864 20.830643 -10.052511 0 1474 -10.052511 -10.052511 31.109733 34.596693 37.901864 20.830643 -10.052511 0 Loop time of 1.58189 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 = -10.0525107584 -10.0525107584 -10.0525107584 Force two-norm initial, final = 0.261908 0.261908 Force max component initial, final = 0.0994991 0.0994991 Final line search alpha, max atom move = 9.58476e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5128 | 1.5128 | 1.5128 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042935 | 0.042935 | 0.042935 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02613 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474 -10.050265 -10.050265 35.945275 35.739007 37.358347 34.73847 -10.050265 0 1475 -10.050265 -10.050265 35.945275 35.739007 37.358347 34.73847 -10.050265 0 Loop time of 1.62917 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 = -10.0502653535 -10.0502653535 -10.0502653535 Force two-norm initial, final = 0.267308 0.267308 Force max component initial, final = 0.0980722 0.0980722 Final line search alpha, max atom move = 9.7242e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5355 | 1.5355 | 1.5355 | 0.0 | 94.25 Neigh | 0.044469 | 0.044469 | 0.044469 | 0.0 | 2.73 Comm | 0.0025425 | 0.0025425 | 0.0025425 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.04663 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475 -10.047316 -10.047316 42.206976 36.618847 36.992154 53.009926 -10.047316 0 1476 -10.047316 -10.047316 42.206976 36.618847 36.992154 53.009926 -10.047316 0 Loop time of 1.50873 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 = -10.0473161674 -10.0473161674 -10.0473161674 Force two-norm initial, final = 0.281644 0.281644 Force max component initial, final = 0.13916 0.13916 Final line search alpha, max atom move = 1.37061e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 98.16 Neigh | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 0.24 Comm | 0.018712 | 0.018712 | 0.018712 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.005348 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476 -10.043687 -10.043687 49.812097 37.023126 36.819028 75.594136 -10.043687 0 1477 -10.043687 -10.043687 49.812097 37.023126 36.819028 75.594136 -10.043687 0 Loop time of 1.51267 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 = -10.0436874246 -10.0436874246 -10.0436874246 Force two-norm initial, final = 0.309012 0.309012 Force max component initial, final = 0.198448 0.198448 Final line search alpha, max atom move = 9.61133e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4644 | 1.4644 | 1.4644 | 0.0 | 96.81 Neigh | 0.0036681 | 0.0036681 | 0.0036681 | 0.0 | 0.24 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9213 ave 9213 max 9213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477 -10.039475 -10.039475 58.563095 36.826462 36.831746 102.03108 -10.039475 0 1478 -10.039475 -10.039475 58.563095 36.826462 36.831746 102.03108 -10.039475 0 Loop time of 1.53493 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 = -10.0394747319 -10.0394747319 -10.0394747319 Force two-norm initial, final = 0.351403 0.351403 Force max component initial, final = 0.26785 0.26785 Final line search alpha, max atom move = 7.12097e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 96.83 Neigh | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 0.24 Comm | 0.023032 | 0.023032 | 0.023032 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.02199 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478 -10.040172 -10.040172 57.175975 36.441415 37.297772 97.788736 -10.040172 0 1479 -10.040172 -10.040172 57.175975 36.441415 37.297772 97.788736 -10.040172 0 Loop time of 1.53418 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 = -10.040171726 -10.040171726 -10.040171726 Force two-norm initial, final = 0.344001 0.344001 Force max component initial, final = 0.256713 0.256713 Final line search alpha, max atom move = 7.4299e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 97.91 Neigh | 0.0036809 | 0.0036809 | 0.0036809 | 0.0 | 0.24 Comm | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02591 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479 -10.03565 -10.03565 66.462129 35.693224 37.50196 126.1912 -10.03565 0 1480 -10.03565 -10.03565 66.462129 35.693224 37.50196 126.1912 -10.03565 0 Loop time of 1.51257 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 = -10.0356499205 -10.0356499205 -10.0356499205 Force two-norm initial, final = 0.397107 0.397107 Force max component initial, final = 0.331274 0.331274 Final line search alpha, max atom move = 5.75761e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 96.53 Neigh | 0.0037169 | 0.0037169 | 0.0037169 | 0.0 | 0.25 Comm | 0.0024574 | 0.0024574 | 0.0024574 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480 -10.03083 -10.03083 76.248655 34.244844 37.80324 156.69788 -10.03083 0 1481 -10.03083 -10.03083 76.248655 34.244844 37.80324 156.69788 -10.03083 0 Loop time of 1.50841 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 = -10.030829724 -10.030829724 -10.030829724 Force two-norm initial, final = 0.461119 0.461119 Force max component initial, final = 0.41136 0.41136 Final line search alpha, max atom move = 4.63669e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 97.88 Neigh | 0.0036669 | 0.0036669 | 0.0036669 | 0.0 | 0.24 Comm | 0.0023594 | 0.0023594 | 0.0023594 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481 -10.025999 -10.025999 86.02858 32.304698 38.106378 187.67466 -10.025999 0 1482 -10.025999 -10.025999 86.02858 32.304698 38.106378 187.67466 -10.025999 0 Loop time of 1.51203 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 = -10.0259985195 -10.0259985195 -10.0259985195 Force two-norm initial, final = 0.530943 0.530943 Force max component initial, final = 0.492679 0.492679 Final line search alpha, max atom move = 3.87138e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 94.10 Neigh | 0.040486 | 0.040486 | 0.040486 | 0.0 | 2.68 Comm | 0.0024095 | 0.0024095 | 0.0024095 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482 -10.021355 -10.021355 95.33122 30.09188 38.48926 217.41252 -10.021355 0 1483 -10.021355 -10.021355 95.33122 30.09188 38.48926 217.41252 -10.021355 0 Loop time of 1.51169 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 = -10.0213552668 -10.0213552668 -10.0213552668 Force two-norm initial, final = 0.601088 0.601088 Force max component initial, final = 0.570746 0.570746 Final line search alpha, max atom move = 3.34185e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 95.45 Neigh | 0.0037632 | 0.0037632 | 0.0037632 | 0.0 | 0.25 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.04225 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483 -10.017175 -10.017175 103.61954 27.815703 38.820325 244.22261 -10.017175 0 1484 -10.017175 -10.017175 103.61954 27.815703 38.820325 244.22261 -10.017175 0 Loop time of 1.60427 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 = -10.0171745064 -10.0171745064 -10.0171745064 Force two-norm initial, final = 0.666132 0.666132 Force max component initial, final = 0.641127 0.641127 Final line search alpha, max atom move = 1.4875e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 95.43 Neigh | 0.0036378 | 0.0036378 | 0.0036378 | 0.0 | 0.23 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.04667 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484 -10.013822 -10.013822 110.30476 25.710022 39.131492 266.07276 -10.013822 0 1485 -10.013822 -10.013822 110.30476 25.710022 39.131492 266.07276 -10.013822 0 Loop time of 1.58299 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 = -10.0138223206 -10.0138223206 -10.0138223206 Force two-norm initial, final = 0.720081 0.720081 Force max component initial, final = 0.698488 0.698488 Final line search alpha, max atom move = 1.36534e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 96.67 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.23 Comm | 0.00244 | 0.00244 | 0.00244 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020485 | 0.020485 | 0.020485 | 0.0 | 1.29 Other | | 0.02614 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68422 ave 68422 max 68422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68422 Ave neighs/atom = 589.845 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 : 1485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485 -10.011552 -10.011552 114.93045 24.029884 39.305137 281.45633 -10.011552 0 1486 -10.011552 -10.011552 114.93045 24.029884 39.305137 281.45633 -10.011552 0 Loop time of 1.60274 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 = -10.0115516991 -10.0115516991 -10.0115516991 Force two-norm initial, final = 0.758436 0.758436 Force max component initial, final = 0.738872 0.738872 Final line search alpha, max atom move = 1.29072e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5704 | 1.5704 | 1.5704 | 0.0 | 97.98 Neigh | 0.003653 | 0.003653 | 0.003653 | 0.0 | 0.23 Comm | 0.0024967 | 0.0024967 | 0.0024967 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02617 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486 -10.010337 -10.010337 117.32497 23.205577 39.442128 289.32722 -10.010337 0 1487 -10.010337 -10.010337 117.32497 23.205577 39.442128 289.32722 -10.010337 0 Loop time of 1.60304 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 = -10.0103367498 -10.0103367498 -10.0103367498 Force two-norm initial, final = 0.778209 0.778209 Force max component initial, final = 0.759535 0.759535 Final line search alpha, max atom move = 1.2556e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 94.15 Neigh | 0.024112 | 0.024112 | 0.024112 | 0.0 | 1.50 Comm | 0.043379 | 0.043379 | 0.043379 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487 -10.010354 -10.010354 117.255 23.25742 39.465225 289.04237 -10.010354 0 1488 -10.010354 -10.010354 117.255 23.25742 39.465225 289.04237 -10.010354 0 Loop time of 1.62595 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 = -10.0103536779 -10.0103536779 -10.0103536779 Force two-norm initial, final = 0.777508 0.777508 Force max component initial, final = 0.758787 0.758787 Final line search alpha, max atom move = 1.25684e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4953 | 1.4953 | 1.4953 | 0.0 | 91.96 Neigh | 0.040525 | 0.040525 | 0.040525 | 0.0 | 2.49 Comm | 0.043394 | 0.043394 | 0.043394 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Other | | 0.04667 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488 -10.011729 -10.011729 114.62821 23.983318 39.346584 280.55473 -10.011729 0 1489 -10.011729 -10.011729 114.62821 23.983318 39.346584 280.55473 -10.011729 0 Loop time of 1.59861 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 = -10.0117287576 -10.0117287576 -10.0117287576 Force two-norm initial, final = 0.756166 0.756166 Force max component initial, final = 0.736506 0.736506 Final line search alpha, max atom move = 1.29486e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 94.41 Neigh | 0.040482 | 0.040482 | 0.040482 | 0.0 | 2.53 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 1489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489 -10.014099 -10.014099 109.82717 25.671308 39.195223 264.61498 -10.014099 0 1490 -10.014099 -10.014099 109.82717 25.671308 39.195223 264.61498 -10.014099 0 Loop time of 1.59446 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 = -10.0140994208 -10.0140994208 -10.0140994208 Force two-norm initial, final = 0.716444 0.716444 Force max component initial, final = 0.694661 0.694661 Final line search alpha, max atom move = 1.37286e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5254 | 1.5254 | 1.5254 | 0.0 | 95.67 Neigh | 0.040493 | 0.040493 | 0.040493 | 0.0 | 2.54 Comm | 0.0024536 | 0.0024536 | 0.0024536 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490 -10.017515 -10.017515 103.01202 27.795262 38.915608 242.32518 -10.017515 0 1491 -10.017515 -10.017515 103.01202 27.795262 38.915608 242.32518 -10.017515 0 Loop time of 1.59857 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 = -10.0175147029 -10.0175147029 -10.0175147029 Force two-norm initial, final = 0.661473 0.661473 Force max component initial, final = 0.636146 0.636146 Final line search alpha, max atom move = 1.49914e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5333 | 1.5333 | 1.5333 | 0.0 | 95.92 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 2.53 Comm | 0.0025325 | 0.0025325 | 0.0025325 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Other | | 0.02211 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491 -10.02168 -10.02168 94.674983 30.100757 38.630051 215.29414 -10.02168 0 1492 -10.02168 -10.02168 94.674983 30.100757 38.630051 215.29414 -10.02168 0 Loop time of 1.54489 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 = -10.0216802813 -10.0216802813 -10.0216802813 Force two-norm initial, final = 0.596034 0.596034 Force max component initial, final = 0.565185 0.565185 Final line search alpha, max atom move = 3.37473e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4924 | 1.4924 | 1.4924 | 0.0 | 96.60 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 0.24 Comm | 0.0024533 | 0.0024533 | 0.0024533 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492 -10.026248 -10.026248 85.393554 32.381104 38.317291 185.48227 -10.026248 0 1493 -10.026248 -10.026248 85.393554 32.381104 38.317291 185.48227 -10.026248 0 Loop time of 1.52827 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 = -10.0262479299 -10.0262479299 -10.0262479299 Force two-norm initial, final = 0.525971 0.525971 Force max component initial, final = 0.486924 0.486924 Final line search alpha, max atom move = 3.91714e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4961 | 1.4961 | 1.4961 | 0.0 | 97.90 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.24 Comm | 0.0024107 | 0.0024107 | 0.0024107 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020436 | 0.020436 | 0.020436 | 0.0 | 1.34 Other | | 0.005553 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493 -10.031044 -10.031044 75.628363 34.31654 37.998741 154.56981 -10.031044 0 1494 -10.031044 -10.031044 75.628363 34.31654 37.998741 154.56981 -10.031044 0 Loop time of 1.52352 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 = -10.0310436883 -10.0310436883 -10.0310436883 Force two-norm initial, final = 0.456602 0.456602 Force max component initial, final = 0.405773 0.405773 Final line search alpha, max atom move = 4.70053e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4711 | 1.4711 | 1.4711 | 0.0 | 96.56 Neigh | 0.044553 | 0.044553 | 0.044553 | 0.0 | 2.92 Comm | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.00544 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494 -10.035811 -10.035811 65.892408 35.75053 37.698556 124.22814 -10.035811 0 1495 -10.035811 -10.035811 65.892408 35.75053 37.698556 124.22814 -10.035811 0 Loop time of 1.5223 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 = -10.0358109461 -10.0358109461 -10.0358109461 Force two-norm initial, final = 0.393376 0.393376 Force max component initial, final = 0.326121 0.326121 Final line search alpha, max atom move = 5.8486e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4534 | 1.4534 | 1.4534 | 0.0 | 95.48 Neigh | 0.040409 | 0.040409 | 0.040409 | 0.0 | 2.65 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.00561 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495 -10.040266 -10.040266 56.686663 36.499491 37.511116 96.049382 -10.040266 0 1496 -10.040266 -10.040266 56.686663 36.499491 37.511116 96.049382 -10.040266 0 Loop time of 1.52951 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 = -10.0402662477 -10.0402662477 -10.0402662477 Force two-norm initial, final = 0.34127 0.34127 Force max component initial, final = 0.252147 0.252147 Final line search alpha, max atom move = 7.56444e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4973 | 1.4973 | 1.4973 | 0.0 | 97.89 Neigh | 0.0037398 | 0.0037398 | 0.0037398 | 0.0 | 0.24 Comm | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02599 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496 -10.044236 -10.044236 48.380311 36.679437 37.467924 70.993572 -10.044236 0 1497 -10.044236 -10.044236 48.380311 36.679437 37.467924 70.993572 -10.044236 0 Loop time of 1.53536 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 = -10.044235929 -10.044235929 -10.044235929 Force two-norm initial, final = 0.303033 0.303033 Force max component initial, final = 0.186371 0.186371 Final line search alpha, max atom move = 1.02342e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4705 | 1.4705 | 1.4705 | 0.0 | 95.77 Neigh | 0.003731 | 0.003731 | 0.003731 | 0.0 | 0.24 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020497 | 0.020497 | 0.020497 | 0.0 | 1.33 Other | | 0.02191 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497 -10.04762 -10.04762 41.228986 36.24391 37.624772 49.818278 -10.04762 0 1498 -10.04762 -10.04762 41.228986 36.24391 37.624772 49.818278 -10.04762 0 Loop time of 1.52805 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 = -10.0476201892 -10.0476201892 -10.0476201892 Force two-norm initial, final = 0.279011 0.279011 Force max component initial, final = 0.130782 0.130782 Final line search alpha, max atom move = 1.45842e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4754 | 1.4754 | 1.4754 | 0.0 | 96.55 Neigh | 0.044651 | 0.044651 | 0.044651 | 0.0 | 2.92 Comm | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.005528 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498 -10.05029 -10.05029 35.449721 35.5546 37.950624 32.843939 -10.05029 0 1499 -10.05029 -10.05029 35.449721 35.5546 37.950624 32.843939 -10.05029 0 Loop time of 1.60381 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 = -10.0502904403 -10.0502904403 -10.0502904403 Force two-norm initial, final = 0.266878 0.266878 Force max component initial, final = 0.0996271 0.0996271 Final line search alpha, max atom move = 9.57244e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4937 | 1.4937 | 1.4937 | 0.0 | 93.13 Neigh | 0.040494 | 0.040494 | 0.040494 | 0.0 | 2.52 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.04664 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499 -10.052303 -10.052303 31.059519 34.497758 38.438635 20.242165 -10.052303 0 1500 -10.052303 -10.052303 31.059519 34.497758 38.438635 20.242165 -10.052303 0 Loop time of 1.57825 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 = -10.0523030134 -10.0523030134 -10.0523030134 Force two-norm initial, final = 0.262432 0.262432 Force max component initial, final = 0.100908 0.100908 Final line search alpha, max atom move = 9.45091e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022383 | 0.0022383 | 0.0022383 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.0464 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500 -10.053635 -10.053635 28.080812 33.257231 39.20338 11.781824 -10.053635 0 1501 -10.053635 -10.053635 28.080812 33.257231 39.20338 11.781824 -10.053635 0 Loop time of 1.57693 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 = -10.0536354149 -10.0536354149 -10.0536354149 Force two-norm initial, final = 0.261864 0.261864 Force max component initial, final = 0.102916 0.102916 Final line search alpha, max atom move = 9.26655e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5526 | 1.5526 | 1.5526 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022388 | 0.0022388 | 0.0022388 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.02199 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501 -10.054434 -10.054434 26.359117 31.852504 40.149339 7.0755096 -10.054434 0 1502 -10.054434 -10.054434 26.359117 31.852504 40.149339 7.0755096 -10.054434 0 Loop time of 1.50146 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 = -10.0544341193 -10.0544341193 -10.0544341193 Force two-norm initial, final = 0.262353 0.262353 Force max component initial, final = 0.105399 0.105399 Final line search alpha, max atom move = 1.80964e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4125 | 1.4125 | 1.4125 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.06643 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502 -10.054616 -10.054616 25.873758 30.508668 41.369912 5.742694 -10.054616 0 1503 -10.054616 -10.054616 25.873758 30.508668 41.369912 5.742694 -10.054616 0 Loop time of 1.50222 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 = -10.0546163742 -10.0546163742 -10.0546163742 Force two-norm initial, final = 0.262869 0.262869 Force max component initial, final = 0.108603 0.108603 Final line search alpha, max atom move = 1.75625e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022283 | 0.0022283 | 0.0022283 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.005547 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503 -10.054392 -10.054392 26.348171 29.181382 42.745456 7.1176758 -10.054392 0 1504 -10.054392 -10.054392 26.348171 29.181382 42.745456 7.1176758 -10.054392 0 Loop time of 1.49956 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 = -10.0543920369 -10.0543920369 -10.0543920369 Force two-norm initial, final = 0.263015 0.263015 Force max component initial, final = 0.112214 0.112214 Final line search alpha, max atom move = 1.69974e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4716 | 1.4716 | 1.4716 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504 -10.053763 -10.053763 27.639588 27.883599 44.310197 10.724967 -10.053763 0 1505 -10.053763 -10.053763 27.639588 27.883599 44.310197 10.724967 -10.053763 0 Loop time of 1.48128 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 = -10.0537627057 -10.0537627057 -10.0537627057 Force two-norm initial, final = 0.263267 0.263267 Force max component initial, final = 0.116322 0.116322 Final line search alpha, max atom move = 1.63971e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505 -10.053017 -10.053017 29.370619 26.550915 45.902016 15.658926 -10.053017 0 1506 -10.053017 -10.053017 29.370619 26.550915 45.902016 15.658926 -10.053017 0 Loop time of 1.49391 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 = -10.053016525 -10.053016525 -10.053016525 Force two-norm initial, final = 0.263948 0.263948 Force max component initial, final = 0.120501 0.120501 Final line search alpha, max atom move = 1.58285e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034753 | 0.034753 | 0.034753 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506 -10.052127 -10.052127 31.396172 25.360046 47.478565 21.349903 -10.052127 0 1507 -10.052127 -10.052127 31.396172 25.360046 47.478565 21.349903 -10.052127 0 Loop time of 1.51069 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 = -10.0521270755 -10.0521270755 -10.0521270755 Force two-norm initial, final = 0.265595 0.265595 Force max component initial, final = 0.12464 0.12464 Final line search alpha, max atom move = 1.53029e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038922 | 0.038922 | 0.038922 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.005551 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68606 ave 68606 max 68606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68606 Ave neighs/atom = 591.431 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 : 1507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507 -10.051187 -10.051187 33.482913 24.335586 48.933168 27.179985 -10.051187 0 1508 -10.051187 -10.051187 33.482913 24.335586 48.933168 27.179985 -10.051187 0 Loop time of 1.48704 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 = -10.0511866429 -10.0511866429 -10.0511866429 Force two-norm initial, final = 0.268221 0.268221 Force max component initial, final = 0.128458 0.128458 Final line search alpha, max atom move = 1.4848e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018426 | 0.018426 | 0.018426 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508 -10.050374 -10.050374 35.34341 23.449391 50.130916 32.449923 -10.050374 0 1509 -10.050374 -10.050374 35.34341 23.449391 50.130916 32.449923 -10.050374 0 Loop time of 1.53075 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 = -10.0503742665 -10.0503742665 -10.0503742665 Force two-norm initial, final = 0.271292 0.271292 Force max component initial, final = 0.131602 0.131602 Final line search alpha, max atom move = 1.44933e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 94.18 Neigh | 0.040508 | 0.040508 | 0.040508 | 0.0 | 2.65 Comm | 0.0227 | 0.0227 | 0.0227 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509 -10.04981 -10.04981 36.75676 22.723046 51.036658 36.510576 -10.04981 0 1510 -10.04981 -10.04981 36.75676 22.723046 51.036658 36.510576 -10.04981 0 Loop time of 1.51683 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 = -10.0498099778 -10.0498099778 -10.0498099778 Force two-norm initial, final = 0.274091 0.274091 Force max component initial, final = 0.13398 0.13398 Final line search alpha, max atom move = 1.4236e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5053 | 1.5053 | 1.5053 | 0.0 | 99.24 Neigh | 0.0036871 | 0.0036871 | 0.0036871 | 0.0 | 0.24 Comm | 0.0023799 | 0.0023799 | 0.0023799 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.00545 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510 -10.049431 -10.049431 37.671719 22.363934 51.610821 39.040403 -10.049431 0 1511 -10.049431 -10.049431 37.671719 22.363934 51.610821 39.040403 -10.049431 0 Loop time of 1.53583 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 = -10.0494308154 -10.0494308154 -10.0494308154 Force two-norm initial, final = 0.276096 0.276096 Force max component initial, final = 0.135487 0.135487 Final line search alpha, max atom move = 1.40777e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 91.52 Neigh | 0.044608 | 0.044608 | 0.044608 | 0.0 | 2.90 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.06683 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511 -10.049259 -10.049259 38.009496 22.24275 51.857679 39.928059 -10.049259 0 1512 -10.049259 -10.049259 38.009496 22.24275 51.857679 39.928059 -10.049259 0 Loop time of 1.51358 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 = -10.0492588426 -10.0492588426 -10.0492588426 Force two-norm initial, final = 0.276919 0.276919 Force max component initial, final = 0.136136 0.136136 Final line search alpha, max atom move = 1.40107e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 98.15 Neigh | 0.003684 | 0.003684 | 0.003684 | 0.0 | 0.24 Comm | 0.0024526 | 0.0024526 | 0.0024526 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.02185 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512 -10.049507 -10.049507 37.587823 22.301539 51.582987 38.878942 -10.049507 0 1513 -10.049507 -10.049507 37.587823 22.301539 51.582987 38.878942 -10.049507 0 Loop time of 1.51252 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 = -10.0495067146 -10.0495067146 -10.0495067146 Force two-norm initial, final = 0.275911 0.275911 Force max component initial, final = 0.135414 0.135414 Final line search alpha, max atom move = 1.40853e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 96.53 Neigh | 0.0036862 | 0.0036862 | 0.0036862 | 0.0 | 0.24 Comm | 0.022868 | 0.022868 | 0.022868 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513 -10.049951 -10.049951 36.600014 22.774543 50.933855 36.091644 -10.049951 0 1514 -10.049951 -10.049951 36.600014 22.774543 50.933855 36.091644 -10.049951 0 Loop time of 1.53225 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 = -10.0499507545 -10.0499507545 -10.0499507545 Force two-norm initial, final = 0.273682 0.273682 Force max component initial, final = 0.13371 0.13371 Final line search alpha, max atom move = 1.42648e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 96.60 Neigh | 0.0037382 | 0.0037382 | 0.0037382 | 0.0 | 0.24 Comm | 0.043013 | 0.043013 | 0.043013 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.005325 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514 -10.050637 -10.050637 35.075212 23.421651 49.970398 31.833587 -10.050637 0 1515 -10.050637 -10.050637 35.075212 23.421651 49.970398 31.833587 -10.050637 0 Loop time of 1.53289 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 = -10.0506372996 -10.0506372996 -10.0506372996 Force two-norm initial, final = 0.270685 0.270685 Force max component initial, final = 0.131181 0.131181 Final line search alpha, max atom move = 1.45398e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 91.80 Neigh | 0.040391 | 0.040391 | 0.040391 | 0.0 | 2.63 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.06252 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515 -10.051578 -10.051578 33.106113 24.203989 48.691639 26.42271 -10.051578 0 1516 -10.051578 -10.051578 33.106113 24.203989 48.691639 26.42271 -10.051578 0 Loop time of 1.51047 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 = -10.051577637 -10.051577637 -10.051577637 Force two-norm initial, final = 0.267453 0.267453 Force max component initial, final = 0.127824 0.127824 Final line search alpha, max atom move = 1.49217e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.421 | 1.421 | 1.421 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.06673 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516 -10.05262 -10.05262 30.939363 25.138298 47.1969 20.482891 -10.05262 0 1517 -10.05262 -10.05262 30.939363 25.138298 47.1969 20.482891 -10.05262 0 Loop time of 1.50891 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 = -10.0526200307 -10.0526200307 -10.0526200307 Force two-norm initial, final = 0.264784 0.264784 Force max component initial, final = 0.1239 0.1239 Final line search alpha, max atom move = 1.53942e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4442 | 1.4442 | 1.4442 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018446 | 0.018446 | 0.018446 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517 -10.053507 -10.053507 28.923289 26.338679 45.626405 14.804782 -10.053507 0 1518 -10.053507 -10.053507 28.923289 26.338679 45.626405 14.804782 -10.053507 0 Loop time of 1.50589 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 = -10.0535068397 -10.0535068397 -10.0535068397 Force two-norm initial, final = 0.263278 0.263278 Force max component initial, final = 0.119777 0.119777 Final line search alpha, max atom move = 1.59241e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020847 | 0.0020847 | 0.0020847 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518 -10.054262 -10.054262 27.202988 27.646803 44.030269 9.9318921 -10.054262 0 1519 -10.054262 -10.054262 27.202988 27.646803 44.030269 9.9318921 -10.054262 0 Loop time of 1.50262 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 = -10.0542621457 -10.0542621457 -10.0542621457 Force two-norm initial, final = 0.262678 0.262678 Force max component initial, final = 0.115587 0.115587 Final line search alpha, max atom move = 1.65014e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.005524 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519 -10.054873 -10.054873 25.953388 28.957812 42.478063 6.4242894 -10.054873 0 1520 -10.054873 -10.054873 25.953388 28.957812 42.478063 6.4242894 -10.054873 0 Loop time of 1.50911 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 = -10.0548729576 -10.0548729576 -10.0548729576 Force two-norm initial, final = 0.262498 0.262498 Force max component initial, final = 0.111512 0.111512 Final line search alpha, max atom move = 1.71044e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.02186 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520 -10.055071 -10.055071 25.535775 30.336565 41.077448 5.1933132 -10.055071 0 1521 -10.055071 -10.055071 25.535775 30.336565 41.077448 5.1933132 -10.055071 0 Loop time of 1.50879 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 = -10.0550712716 -10.0550712716 -10.0550712716 Force two-norm initial, final = 0.262349 0.262349 Force max component initial, final = 0.107836 0.107836 Final line search alpha, max atom move = 1.76876e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022477 | 0.022477 | 0.022477 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521 -10.054797 -10.054797 26.136546 31.786325 39.860384 6.7629298 -10.054797 0 1522 -10.054797 -10.054797 26.136546 31.786325 39.860384 6.7629298 -10.054797 0 Loop time of 1.51483 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 = -10.0547965132 -10.0547965132 -10.0547965132 Force two-norm initial, final = 0.261868 0.261868 Force max component initial, final = 0.104641 0.104641 Final line search alpha, max atom move = 1.82276e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4297 | 1.4297 | 1.4297 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063304 | 0.063304 | 0.063304 | 0.0 | 4.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.0218 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522 -10.05396 -10.05396 27.938501 33.248184 38.840306 11.727013 -10.05396 0 1523 -10.05396 -10.05396 27.938501 33.248184 38.840306 11.727013 -10.05396 0 Loop time of 1.55832 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 = -10.0539595346 -10.0539595346 -10.0539595346 Force two-norm initial, final = 0.261311 0.261311 Force max component initial, final = 0.101963 0.101963 Final line search alpha, max atom move = 9.35317e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022306 | 0.0022306 | 0.0022306 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.005609 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523 -10.052488 -10.052488 31.078367 34.568855 38.134834 20.531413 -10.052488 0 1524 -10.052488 -10.052488 31.078367 34.568855 38.134834 20.531413 -10.052488 0 Loop time of 1.57802 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 = -10.0524877157 -10.0524877157 -10.0524877157 Force two-norm initial, final = 0.262094 0.262094 Force max component initial, final = 0.100111 0.100111 Final line search alpha, max atom move = 9.5262e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022032 | 0.0022032 | 0.0022032 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.02613 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524 -10.050453 -10.050453 35.541569 35.603636 37.600695 33.420376 -10.050453 0 1525 -10.050453 -10.050453 35.541569 35.603636 37.600695 33.420376 -10.050453 0 Loop time of 1.60176 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 = -10.0504528563 -10.0504528563 -10.0504528563 Force two-norm initial, final = 0.266739 0.266739 Force max component initial, final = 0.0987084 0.0987084 Final line search alpha, max atom move = 9.66153e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4959 | 1.4959 | 1.4959 | 0.0 | 93.39 Neigh | 0.040364 | 0.040364 | 0.040364 | 0.0 | 2.52 Comm | 0.01881 | 0.01881 | 0.01881 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.04659 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525 -10.047622 -10.047622 41.496938 36.394852 37.32827 50.767691 -10.047622 0 1526 -10.047622 -10.047622 41.496938 36.394852 37.32827 50.767691 -10.047622 0 Loop time of 1.52984 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 = -10.0476221388 -10.0476221388 -10.0476221388 Force two-norm initial, final = 0.27965 0.27965 Force max component initial, final = 0.133274 0.133274 Final line search alpha, max atom move = 1.43115e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4978 | 1.4978 | 1.4978 | 0.0 | 97.90 Neigh | 0.0036511 | 0.0036511 | 0.0036511 | 0.0 | 0.24 Comm | 0.0024111 | 0.0024111 | 0.0024111 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526 -10.044219 -10.044219 48.710528 36.660202 37.252519 72.218862 -10.044219 0 1527 -10.044219 -10.044219 48.710528 36.660202 37.252519 72.218862 -10.044219 0 Loop time of 1.52936 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 = -10.0442193203 -10.0442193203 -10.0442193203 Force two-norm initial, final = 0.304409 0.304409 Force max component initial, final = 0.189587 0.189587 Final line search alpha, max atom move = 1.00605e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3992 | 1.3992 | 1.3992 | 0.0 | 91.49 Neigh | 0.044593 | 0.044593 | 0.044593 | 0.0 | 2.92 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.06671 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9213 ave 9213 max 9213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527 -10.040218 -10.040218 57.079698 36.447454 37.296519 97.495123 -10.040218 0 1528 -10.040218 -10.040218 57.079698 36.447454 37.296519 97.495123 -10.040218 0 Loop time of 1.52956 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 = -10.0402178585 -10.0402178585 -10.0402178585 Force two-norm initial, final = 0.343497 0.343497 Force max component initial, final = 0.255942 0.255942 Final line search alpha, max atom move = 7.45227e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 95.51 Neigh | 0.040432 | 0.040432 | 0.040432 | 0.0 | 2.64 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.00546 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528 -10.041006 -10.041006 55.449141 36.035213 37.825968 92.486243 -10.041006 0 1529 -10.041006 -10.041006 55.449141 36.035213 37.825968 92.486243 -10.041006 0 Loop time of 1.50769 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 = -10.0410055033 -10.0410055033 -10.0410055033 Force two-norm initial, final = 0.335104 0.335104 Force max component initial, final = 0.242793 0.242793 Final line search alpha, max atom move = 7.85587e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 96.80 Neigh | 0.0037003 | 0.0037003 | 0.0037003 | 0.0 | 0.25 Comm | 0.0023723 | 0.0023723 | 0.0023723 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.04205 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529 -10.036694 -10.036694 64.310967 35.278225 38.142615 119.51206 -10.036694 0 1530 -10.036694 -10.036694 64.310967 35.278225 38.142615 119.51206 -10.036694 0 Loop time of 1.53334 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 = -10.03669377 -10.03669377 -10.03669377 Force two-norm initial, final = 0.384015 0.384015 Force max component initial, final = 0.31374 0.31374 Final line search alpha, max atom move = 6.07939e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4196 | 1.4196 | 1.4196 | 0.0 | 92.58 Neigh | 0.044569 | 0.044569 | 0.044569 | 0.0 | 2.91 Comm | 0.043195 | 0.043195 | 0.043195 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530 -10.032104 -10.032104 73.665213 33.871143 38.529952 148.59454 -10.032104 0 1531 -10.032104 -10.032104 73.665213 33.871143 38.529952 148.59454 -10.032104 0 Loop time of 1.53381 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 = -10.0321039689 -10.0321039689 -10.0321039689 Force two-norm initial, final = 0.443625 0.443625 Force max component initial, final = 0.390087 0.390087 Final line search alpha, max atom move = 4.88955e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 94.19 Neigh | 0.044402 | 0.044402 | 0.044402 | 0.0 | 2.89 Comm | 0.0024457 | 0.0024457 | 0.0024457 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.04225 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531 -10.027436 -10.027436 83.079094 32.002133 39.02357 178.21158 -10.027436 0 1532 -10.027436 -10.027436 83.079094 32.002133 39.02357 178.21158 -10.027436 0 Loop time of 1.52758 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 = -10.0274357919 -10.0274357919 -10.0274357919 Force two-norm initial, final = 0.509322 0.509322 Force max component initial, final = 0.467837 0.467837 Final line search alpha, max atom move = 4.07695e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 97.91 Neigh | 0.0036628 | 0.0036628 | 0.0036628 | 0.0 | 0.24 Comm | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532 -10.023021 -10.023021 91.989729 29.823758 39.474939 206.67049 -10.023021 0 1533 -10.023021 -10.023021 91.989729 29.823758 39.474939 206.67049 -10.023021 0 Loop time of 1.52387 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 = -10.023020691 -10.023020691 -10.023020691 Force two-norm initial, final = 0.575593 0.575593 Force max component initial, final = 0.542546 0.542546 Final line search alpha, max atom move = 3.51555e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4349 | 1.4349 | 1.4349 | 0.0 | 94.16 Neigh | 0.040326 | 0.040326 | 0.040326 | 0.0 | 2.65 Comm | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533 -10.018984 -10.018984 99.983164 27.619258 39.959479 232.37075 -10.018984 0 1534 -10.018984 -10.018984 99.983164 27.619258 39.959479 232.37075 -10.018984 0 Loop time of 1.59603 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 = -10.0189839085 -10.0189839085 -10.0189839085 Force two-norm initial, final = 0.637374 0.637374 Force max component initial, final = 0.610014 0.610014 Final line search alpha, max atom move = 1.56336e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 95.67 Neigh | 0.024162 | 0.024162 | 0.024162 | 0.0 | 1.51 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.02198 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68414 ave 68414 max 68414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68414 Ave neighs/atom = 589.776 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 : 1534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534 -10.015761 -10.015761 106.42694 25.593372 40.32668 253.36078 -10.015761 0 1535 -10.015761 -10.015761 106.42694 25.593372 40.32668 253.36078 -10.015761 0 Loop time of 1.59652 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 = -10.0157606618 -10.0157606618 -10.0157606618 Force two-norm initial, final = 0.688791 0.688791 Force max component initial, final = 0.665117 0.665117 Final line search alpha, max atom move = 1.43385e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5029 | 1.5029 | 1.5029 | 0.0 | 94.14 Neigh | 0.0037379 | 0.0037379 | 0.0037379 | 0.0 | 0.23 Comm | 0.022863 | 0.022863 | 0.022863 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.06692 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535 -10.013517 -10.013517 110.93861 23.988575 40.625336 268.20193 -10.013517 0 1536 -10.013517 -10.013517 110.93861 23.988575 40.625336 268.20193 -10.013517 0 Loop time of 1.6008 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 = -10.0135168519 -10.0135168519 -10.0135168519 Force two-norm initial, final = 0.725577 0.725577 Force max component initial, final = 0.704077 0.704077 Final line search alpha, max atom move = 1.3545e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 95.42 Neigh | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 0.24 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.0465 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536 -10.012379 -10.012379 113.23563 23.166267 40.75869 275.78194 -10.012379 0 1537 -10.012379 -10.012379 113.23563 23.166267 40.75869 275.78194 -10.012379 0 Loop time of 1.59797 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 = -10.0123790497 -10.0123790497 -10.0123790497 Force two-norm initial, final = 0.744484 0.744484 Force max component initial, final = 0.723976 0.723976 Final line search alpha, max atom move = 1.31727e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 95.67 Neigh | 0.040429 | 0.040429 | 0.040429 | 0.0 | 2.53 Comm | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02616 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537 -10.012411 -10.012411 113.17242 23.172397 40.765462 275.5794 -10.012411 0 1538 -10.012411 -10.012411 113.17242 23.172397 40.765462 275.5794 -10.012411 0 Loop time of 1.62595 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 = -10.0124111351 -10.0124111351 -10.0124111351 Force two-norm initial, final = 0.743978 0.743978 Force max component initial, final = 0.723444 0.723444 Final line search alpha, max atom move = 1.31824e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5115 | 1.5115 | 1.5115 | 0.0 | 92.96 Neigh | 0.044579 | 0.044579 | 0.044579 | 0.0 | 2.74 Comm | 0.0025694 | 0.0025694 | 0.0025694 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.06723 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538 -10.013711 -10.013711 110.6774 23.888291 40.606528 267.53737 -10.013711 0 1539 -10.013711 -10.013711 110.6774 23.888291 40.606528 267.53737 -10.013711 0 Loop time of 1.6039 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 = -10.0137105236 -10.0137105236 -10.0137105236 Force two-norm initial, final = 0.723879 0.723879 Force max component initial, final = 0.702333 0.702333 Final line search alpha, max atom move = 1.35787e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5307 | 1.5307 | 1.5307 | 0.0 | 95.43 Neigh | 0.044549 | 0.044549 | 0.044549 | 0.0 | 2.78 Comm | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02617 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 1539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539 -10.016028 -10.016028 106.04205 25.479845 40.349116 252.29718 -10.016028 0 1540 -10.016028 -10.016028 106.04205 25.479845 40.349116 252.29718 -10.016028 0 Loop time of 1.62152 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 = -10.016028327 -10.016028327 -10.016028327 Force two-norm initial, final = 0.686123 0.686123 Force max component initial, final = 0.662325 0.662325 Final line search alpha, max atom move = 1.43989e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4909 | 1.4909 | 1.4909 | 0.0 | 91.95 Neigh | 0.024173 | 0.024173 | 0.024173 | 0.0 | 1.49 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.08334 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540 -10.019275 -10.019275 99.525094 27.540484 40.008128 231.02667 -10.019275 0 1541 -10.019275 -10.019275 99.525094 27.540484 40.008128 231.02667 -10.019275 0 Loop time of 1.60406 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 = -10.0192747247 -10.0192747247 -10.0192747247 Force two-norm initial, final = 0.634073 0.634073 Force max component initial, final = 0.606486 0.606486 Final line search alpha, max atom move = 1.57246e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 95.70 Neigh | 0.024099 | 0.024099 | 0.024099 | 0.0 | 1.50 Comm | 0.0025253 | 0.0025253 | 0.0025253 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04233 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541 -10.023282 -10.023282 91.513548 29.76515 39.560045 205.21545 -10.023282 0 1542 -10.023282 -10.023282 91.513548 29.76515 39.560045 205.21545 -10.023282 0 Loop time of 1.53011 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 = -10.0232817351 -10.0232817351 -10.0232817351 Force two-norm initial, final = 0.572131 0.572131 Force max component initial, final = 0.538727 0.538727 Final line search alpha, max atom move = 3.54048e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4451 | 1.4451 | 1.4451 | 0.0 | 94.44 Neigh | 0.040491 | 0.040491 | 0.040491 | 0.0 | 2.65 Comm | 0.0023503 | 0.0023503 | 0.0023503 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04213 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542 -10.027672 -10.027672 82.597134 31.966087 39.145353 176.67996 -10.027672 0 1543 -10.027672 -10.027672 82.597134 31.966087 39.145353 176.67996 -10.027672 0 Loop time of 1.52974 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 = -10.0276723111 -10.0276723111 -10.0276723111 Force two-norm initial, final = 0.505848 0.505848 Force max component initial, final = 0.463816 0.463816 Final line search alpha, max atom move = 4.1123e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 95.50 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 2.65 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.005425 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543 -10.032263 -10.032263 73.233962 33.873447 38.715993 147.11245 -10.032263 0 1544 -10.032263 -10.032263 73.233962 33.873447 38.715993 147.11245 -10.032263 0 Loop time of 1.53469 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 = -10.0322634828 -10.0322634828 -10.0322634828 Force two-norm initial, final = 0.440544 0.440544 Force max component initial, final = 0.386196 0.386196 Final line search alpha, max atom move = 4.93881e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 94.18 Neigh | 0.040476 | 0.040476 | 0.040476 | 0.0 | 2.64 Comm | 0.0024147 | 0.0024147 | 0.0024147 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544 -10.036784 -10.036784 63.940216 35.248645 38.334657 118.23735 -10.036784 0 1545 -10.036784 -10.036784 63.940216 35.248645 38.334657 118.23735 -10.036784 0 Loop time of 1.53102 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 = -10.0367837025 -10.0367837025 -10.0367837025 Force two-norm initial, final = 0.381678 0.381678 Force max component initial, final = 0.310394 0.310394 Final line search alpha, max atom move = 6.14493e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.421 | 1.421 | 1.421 | 0.0 | 92.81 Neigh | 0.04473 | 0.04473 | 0.04473 | 0.0 | 2.92 Comm | 0.0024803 | 0.0024803 | 0.0024803 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.06275 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545 -10.040997 -10.040997 55.173977 36.087114 38.043839 91.390977 -10.040997 0 1546 -10.040997 -10.040997 55.173977 36.087114 38.043839 91.390977 -10.040997 0 Loop time of 1.52963 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 = -10.0409974154 -10.0409974154 -10.0409974154 Force two-norm initial, final = 0.333557 0.333557 Force max component initial, final = 0.239917 0.239917 Final line search alpha, max atom move = 7.95002e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4567 | 1.4567 | 1.4567 | 0.0 | 95.23 Neigh | 0.024253 | 0.024253 | 0.024253 | 0.0 | 1.59 Comm | 0.0023925 | 0.0023925 | 0.0023925 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546 -10.044773 -10.044773 47.268213 36.325157 37.897571 67.581912 -10.044773 0 1547 -10.044773 -10.044773 47.268213 36.325157 37.897571 67.581912 -10.044773 0 Loop time of 1.53425 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 = -10.0447727856 -10.0447727856 -10.0447727856 Force two-norm initial, final = 0.298675 0.298675 Force max component initial, final = 0.177414 0.177414 Final line search alpha, max atom move = 1.07508e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 95.50 Neigh | 0.044588 | 0.044588 | 0.044588 | 0.0 | 2.91 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.00551 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547 -10.048012 -10.048012 40.475034 35.961315 37.920668 47.543118 -10.048012 0 1548 -10.048012 -10.048012 40.475034 35.961315 37.920668 47.543118 -10.048012 0 Loop time of 1.51131 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 = -10.0480115563 -10.0480115563 -10.0480115563 Force two-norm initial, final = 0.277038 0.277038 Force max component initial, final = 0.124809 0.124809 Final line search alpha, max atom move = 1.52821e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 91.42 Neigh | 0.040389 | 0.040389 | 0.040389 | 0.0 | 2.67 Comm | 0.022687 | 0.022687 | 0.022687 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.06659 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548 -10.050487 -10.050487 35.085438 35.372933 38.15518 31.728201 -10.050487 0 1549 -10.050487 -10.050487 35.085438 35.372933 38.15518 31.728201 -10.050487 0 Loop time of 1.60422 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 = -10.0504871556 -10.0504871556 -10.0504871556 Force two-norm initial, final = 0.266399 0.266399 Force max component initial, final = 0.100164 0.100164 Final line search alpha, max atom move = 9.52112e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5921 | 1.5921 | 1.5921 | 0.0 | 99.24 Neigh | 0.0037329 | 0.0037329 | 0.0037329 | 0.0 | 0.23 Comm | 0.0025718 | 0.0025718 | 0.0025718 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.005744 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549 -10.052372 -10.052372 31.028223 34.420402 38.579795 20.084473 -10.052372 0 1550 -10.052372 -10.052372 31.028223 34.420402 38.579795 20.084473 -10.052372 0 Loop time of 1.56258 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 = -10.0523723641 -10.0523723641 -10.0523723641 Force two-norm initial, final = 0.262461 0.262461 Force max component initial, final = 0.101279 0.101279 Final line search alpha, max atom move = 9.41633e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022435 | 0.0022435 | 0.0022435 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.06696 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550 -10.053543 -10.053543 28.404679 33.295739 39.324793 12.593505 -10.053543 0 1551 -10.053543 -10.053543 28.404679 33.295739 39.324793 12.593505 -10.053543 0 Loop time of 1.56199 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 = -10.0535425516 -10.0535425516 -10.0535425516 Force two-norm initial, final = 0.261924 0.261924 Force max component initial, final = 0.103235 0.103235 Final line search alpha, max atom move = 9.23794e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02198 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551 -10.054122 -10.054122 27.078138 31.989505 40.256741 8.9881676 -10.054122 0 1552 -10.054122 -10.054122 27.078138 31.989505 40.256741 8.9881676 -10.054122 0 Loop time of 1.50919 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 = -10.0541220934 -10.0541220934 -10.0541220934 Force two-norm initial, final = 0.262221 0.262221 Force max component initial, final = 0.105681 0.105681 Final line search alpha, max atom move = 1.80482e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.005419 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552 -10.054183 -10.054183 26.910243 30.708607 41.427051 8.5950701 -10.054183 0 1553 -10.054183 -10.054183 26.910243 30.708607 41.427051 8.5950701 -10.054183 0 Loop time of 1.50807 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 = -10.0541831324 -10.0541831324 -10.0541831324 Force two-norm initial, final = 0.262469 0.262469 Force max component initial, final = 0.108753 0.108753 Final line search alpha, max atom move = 1.75383e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022581 | 0.022581 | 0.022581 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553 -10.053758 -10.053758 27.758475 29.427053 42.815186 11.033186 -10.053758 0 1554 -10.053758 -10.053758 27.758475 29.427053 42.815186 11.033186 -10.053758 0 Loop time of 1.51286 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 = -10.0537584912 -10.0537584912 -10.0537584912 Force two-norm initial, final = 0.26266 0.26266 Force max component initial, final = 0.112397 0.112397 Final line search alpha, max atom move = 1.69697e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5051 | 1.5051 | 1.5051 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002212 | 0.002212 | 0.002212 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.005493 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68646 ave 68646 max 68646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68646 Ave neighs/atom = 591.776 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 : 1554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554 -10.053028 -10.053028 29.341732 28.098646 44.343369 15.583182 -10.053028 0 1555 -10.053028 -10.053028 29.341732 28.098646 44.343369 15.583182 -10.053028 0 Loop time of 1.50931 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 = -10.0530284203 -10.0530284203 -10.0530284203 Force two-norm initial, final = 0.263214 0.263214 Force max component initial, final = 0.116409 0.116409 Final line search alpha, max atom move = 1.63849e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021722 | 0.0021722 | 0.0021722 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555 -10.052066 -10.052066 31.442394 26.806368 45.956262 21.564551 -10.052066 0 1556 -10.052066 -10.052066 31.442394 26.806368 45.956262 21.564551 -10.052066 0 Loop time of 1.48732 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 = -10.0520664043 -10.0520664043 -10.0520664043 Force two-norm initial, final = 0.264789 0.264789 Force max component initial, final = 0.120643 0.120643 Final line search alpha, max atom move = 1.58098e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556 -10.05101 -10.05101 33.785624 25.583148 47.523488 28.250236 -10.05101 0 1557 -10.05101 -10.05101 33.785624 25.583148 47.523488 28.250236 -10.05101 0 Loop time of 1.53076 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 = -10.0510096268 -10.0510096268 -10.0510096268 Force two-norm initial, final = 0.267664 0.267664 Force max component initial, final = 0.124758 0.124758 Final line search alpha, max atom move = 1.52884e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4009 | 1.4009 | 1.4009 | 0.0 | 91.51 Neigh | 0.024185 | 0.024185 | 0.024185 | 0.0 | 1.58 Comm | 0.043101 | 0.043101 | 0.043101 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.06256 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68606 ave 68606 max 68606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68606 Ave neighs/atom = 591.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557 -10.049975 -10.049975 36.113431 24.505808 48.927485 34.907 -10.049975 0 1558 -10.049975 -10.049975 36.113431 24.505808 48.927485 34.907 -10.049975 0 Loop time of 1.52944 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 = -10.0499747389 -10.0499747389 -10.0499747389 Force two-norm initial, final = 0.271653 0.271653 Force max component initial, final = 0.128443 0.128443 Final line search alpha, max atom move = 1.48497e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 99.24 Neigh | 0.0036693 | 0.0036693 | 0.0036693 | 0.0 | 0.24 Comm | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.005473 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558 -10.04901 -10.04901 38.231824 23.599737 50.202869 40.892866 -10.04901 0 1559 -10.04901 -10.04901 38.231824 23.599737 50.202869 40.892866 -10.04901 0 Loop time of 1.53074 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 = -10.0490095688 -10.0490095688 -10.0490095688 Force two-norm initial, final = 0.276304 0.276304 Force max component initial, final = 0.131791 0.131791 Final line search alpha, max atom move = 1.44725e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5192 | 1.5192 | 1.5192 | 0.0 | 99.25 Neigh | 0.0036712 | 0.0036712 | 0.0036712 | 0.0 | 0.24 Comm | 0.0023956 | 0.0023956 | 0.0023956 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.005417 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559 -10.048387 -10.048387 39.797185 22.824706 51.088385 45.478464 -10.048387 0 1560 -10.048387 -10.048387 39.797185 22.824706 51.088385 45.478464 -10.048387 0 Loop time of 1.51367 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 = -10.0483870629 -10.0483870629 -10.0483870629 Force two-norm initial, final = 0.280277 0.280277 Force max component initial, final = 0.134116 0.134116 Final line search alpha, max atom move = 1.42216e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 96.81 Neigh | 0.003648 | 0.003648 | 0.003648 | 0.0 | 0.24 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.02176 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560 -10.047864 -10.047864 40.889998 22.482477 51.757563 48.429953 -10.047864 0 1561 -10.047864 -10.047864 40.889998 22.482477 51.757563 48.429953 -10.047864 0 Loop time of 1.5083 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 = -10.0478644659 -10.0478644659 -10.0478644659 Force two-norm initial, final = 0.283317 0.283317 Force max component initial, final = 0.135873 0.135873 Final line search alpha, max atom move = 1.40378e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 97.88 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 0.24 Comm | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561 -10.047791 -10.047791 41.178696 22.23135 51.907454 49.397283 -10.047791 0 1562 -10.047791 -10.047791 41.178696 22.23135 51.907454 49.397283 -10.047791 0 Loop time of 1.52784 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 = -10.0477909353 -10.0477909353 -10.0477909353 Force two-norm initial, final = 0.284193 0.284193 Force max component initial, final = 0.136266 0.136266 Final line search alpha, max atom move = 1.39972e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4183 | 1.4183 | 1.4183 | 0.0 | 92.83 Neigh | 0.024109 | 0.024109 | 0.024109 | 0.0 | 1.58 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.04215 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562 -10.048015 -10.048015 40.756517 22.329618 51.707037 48.232897 -10.048015 0 1563 -10.048015 -10.048015 40.756517 22.329618 51.707037 48.232897 -10.048015 0 Loop time of 1.51265 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 = -10.0480154354 -10.0480154354 -10.0480154354 Force two-norm initial, final = 0.28297 0.28297 Force max component initial, final = 0.13574 0.13574 Final line search alpha, max atom move = 1.40515e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 97.89 Neigh | 0.0036368 | 0.0036368 | 0.0036368 | 0.0 | 0.24 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.005436 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563 -10.04852 -10.04852 39.661047 22.790275 51.067086 45.125781 -10.04852 0 1564 -10.04852 -10.04852 39.661047 22.790275 51.067086 45.125781 -10.04852 0 Loop time of 1.52859 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 = -10.0485196391 -10.0485196391 -10.0485196391 Force two-norm initial, final = 0.279892 0.279892 Force max component initial, final = 0.13406 0.13406 Final line search alpha, max atom move = 1.42276e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 94.16 Neigh | 0.040516 | 0.040516 | 0.040516 | 0.0 | 2.65 Comm | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68526 ave 68526 max 68526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68526 Ave neighs/atom = 590.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564 -10.0493 -10.0493 37.96246 23.46616 50.078566 40.342655 -10.0493 0 1565 -10.0493 -10.0493 37.96246 23.46616 50.078566 40.342655 -10.0493 0 Loop time of 1.51164 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 = -10.0492997234 -10.0492997234 -10.0492997234 Force two-norm initial, final = 0.275597 0.275597 Force max component initial, final = 0.131465 0.131465 Final line search alpha, max atom move = 1.45084e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 92.49 Neigh | 0.044483 | 0.044483 | 0.044483 | 0.0 | 2.94 Comm | 0.02277 | 0.02277 | 0.02277 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565 -10.050351 -10.050351 35.769941 24.358723 48.735324 34.215776 -10.050351 0 1566 -10.050351 -10.050351 35.769941 24.358723 48.735324 34.215776 -10.050351 0 Loop time of 1.51268 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 = -10.0503513098 -10.0503513098 -10.0503513098 Force two-norm initial, final = 0.270819 0.270819 Force max component initial, final = 0.127939 0.127939 Final line search alpha, max atom move = 1.49083e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 96.54 Neigh | 0.00366 | 0.00366 | 0.00366 | 0.0 | 0.24 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566 -10.051428 -10.051428 33.407834 25.391546 47.307467 27.52449 -10.051428 0 1567 -10.051428 -10.051428 33.407834 25.391546 47.307467 27.52449 -10.051428 0 Loop time of 1.52582 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 = -10.0514281431 -10.0514281431 -10.0514281431 Force two-norm initial, final = 0.266864 0.266864 Force max component initial, final = 0.12419 0.12419 Final line search alpha, max atom move = 1.53583e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 96.85 Neigh | 0.024001 | 0.024001 | 0.024001 | 0.0 | 1.57 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.005445 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567 -10.052543 -10.052543 31.024543 26.566746 45.711166 20.795718 -10.052543 0 1568 -10.052543 -10.052543 31.024543 26.566746 45.711166 20.795718 -10.052543 0 Loop time of 1.48293 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 = -10.0525431045 -10.0525431045 -10.0525431045 Force two-norm initial, final = 0.264018 0.264018 Force max component initial, final = 0.12 0.12 Final line search alpha, max atom move = 1.58946e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022439 | 0.022439 | 0.022439 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568 -10.053499 -10.053499 28.939876 27.858852 44.108168 14.852607 -10.053499 0 1569 -10.053499 -10.053499 28.939876 27.858852 44.108168 14.852607 -10.053499 0 Loop time of 1.5097 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 = -10.0534987063 -10.0534987063 -10.0534987063 Force two-norm initial, final = 0.262572 0.262572 Force max component initial, final = 0.115792 0.115792 Final line search alpha, max atom move = 1.64722e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4815 | 1.4815 | 1.4815 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021694 | 0.0021694 | 0.0021694 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569 -10.054217 -10.054217 27.383725 29.181448 42.592562 10.377165 -10.054217 0 1570 -10.054217 -10.054217 27.383725 29.181448 42.592562 10.377165 -10.054217 0 Loop time of 1.50226 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 = -10.0542165387 -10.0542165387 -10.0542165387 Force two-norm initial, final = 0.262108 0.262108 Force max component initial, final = 0.111813 0.111813 Final line search alpha, max atom move = 1.70584e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4946 | 1.4946 | 1.4946 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021358 | 0.0021358 | 0.0021358 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.005447 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570 -10.054604 -10.054604 26.587999 30.516014 41.201129 8.0468539 -10.054604 0 1571 -10.054604 -10.054604 26.587999 30.516014 41.201129 8.0468539 -10.054604 0 Loop time of 1.50905 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 = -10.0546036412 -10.0546036412 -10.0546036412 Force two-norm initial, final = 0.261977 0.261977 Force max component initial, final = 0.10816 0.10816 Final line search alpha, max atom move = 1.76345e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059278 | 0.059278 | 0.059278 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.00 Other | | 0.005564 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571 -10.05449 -10.05449 26.825141 31.901787 39.987778 8.5858574 -10.05449 0 1572 -10.05449 -10.05449 26.825141 31.901787 39.987778 8.5858574 -10.05449 0 Loop time of 1.50788 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 = -10.0544899459 -10.0544899459 -10.0544899459 Force two-norm initial, final = 0.261746 0.261746 Force max component initial, final = 0.104975 0.104975 Final line search alpha, max atom move = 1.81696e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572 -10.053816 -10.053816 28.256533 33.276593 39.045144 12.447862 -10.053816 0 1573 -10.053816 -10.053816 28.256533 33.276593 39.045144 12.447862 -10.053816 0 Loop time of 1.5798 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 = -10.0538162596 -10.0538162596 -10.0538162596 Force two-norm initial, final = 0.261487 0.261487 Force max component initial, final = 0.1025 0.1025 Final line search alpha, max atom move = 9.30411e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020463 | 0.020463 | 0.020463 | 0.0 | 1.30 Other | | 0.04654 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573 -10.052561 -10.052561 30.980681 34.463012 38.336973 20.142056 -10.052561 0 1574 -10.052561 -10.052561 30.980681 34.463012 38.336973 20.142056 -10.052561 0 Loop time of 1.55325 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 = -10.0525607448 -10.0525607448 -10.0525607448 Force two-norm initial, final = 0.262137 0.262137 Force max component initial, final = 0.100641 0.100641 Final line search alpha, max atom move = 9.47597e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4843 | 1.4843 | 1.4843 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.06676 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574 -10.050609 -10.050609 35.12474 35.419611 37.962752 31.991859 -10.050609 0 1575 -10.050609 -10.050609 35.12474 35.419611 37.962752 31.991859 -10.050609 0 Loop time of 1.60389 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 = -10.0506091212 -10.0506091212 -10.0506091212 Force two-norm initial, final = 0.266267 0.266267 Force max component initial, final = 0.0996589 0.0996589 Final line search alpha, max atom move = 9.56938e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5349 | 1.5349 | 1.5349 | 0.0 | 95.70 Neigh | 0.0035071 | 0.0035071 | 0.0035071 | 0.0 | 0.22 Comm | 0.0025518 | 0.0025518 | 0.0025518 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.06288 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575 -10.048009 -10.048009 40.644037 36.110724 37.737312 48.084076 -10.048009 0 1576 -10.048009 -10.048009 40.644037 36.110724 37.737312 48.084076 -10.048009 0 Loop time of 1.53414 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 = -10.0480089651 -10.0480089651 -10.0480089651 Force two-norm initial, final = 0.27739 0.27739 Force max component initial, final = 0.126229 0.126229 Final line search alpha, max atom move = 1.51102e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.502 | 1.502 | 1.502 | 0.0 | 97.90 Neigh | 0.0036349 | 0.0036349 | 0.0036349 | 0.0 | 0.24 Comm | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Other | | 0.02595 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576 -10.044845 -10.044845 47.411059 36.296855 37.679033 68.257287 -10.044845 0 1577 -10.044845 -10.044845 47.411059 36.296855 37.679033 68.257287 -10.044845 0 Loop time of 1.52959 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 = -10.0448453503 -10.0448453503 -10.0448453503 Force two-norm initial, final = 0.299253 0.299253 Force max component initial, final = 0.179187 0.179187 Final line search alpha, max atom move = 1.06444e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 92.56 Neigh | 0.044562 | 0.044562 | 0.044562 | 0.0 | 2.91 Comm | 0.043186 | 0.043186 | 0.043186 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9213 ave 9213 max 9213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577 -10.041049 -10.041049 55.357491 36.041542 37.823551 92.20738 -10.041049 0 1578 -10.041049 -10.041049 55.357491 36.041542 37.823551 92.20738 -10.041049 0 Loop time of 1.535 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 = -10.0410493639 -10.0410493639 -10.0410493639 Force two-norm initial, final = 0.334644 0.334644 Force max component initial, final = 0.242061 0.242061 Final line search alpha, max atom move = 7.87963e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 94.16 Neigh | 0.044616 | 0.044616 | 0.044616 | 0.0 | 2.91 Comm | 0.0025165 | 0.0025165 | 0.0025165 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.0424 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578 -10.041947 -10.041947 53.492105 35.576063 38.397543 86.502709 -10.041947 0 1579 -10.041947 -10.041947 53.492105 35.576063 38.397543 86.502709 -10.041947 0 Loop time of 1.528 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 = -10.0419467649 -10.0419467649 -10.0419467649 Force two-norm initial, final = 0.325509 0.325509 Force max component initial, final = 0.227085 0.227085 Final line search alpha, max atom move = 8.39928e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4754 | 1.4754 | 1.4754 | 0.0 | 96.56 Neigh | 0.024221 | 0.024221 | 0.024221 | 0.0 | 1.59 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.005464 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579 -10.037916 -10.037916 61.835928 34.760615 38.807712 111.93945 -10.037916 0 1580 -10.037916 -10.037916 61.835928 34.760615 38.807712 111.93945 -10.037916 0 Loop time of 1.53396 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 = -10.0379155721 -10.0379155721 -10.0379155721 Force two-norm initial, final = 0.369594 0.369594 Force max component initial, final = 0.293861 0.293861 Final line search alpha, max atom move = 6.49065e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4408 | 1.4408 | 1.4408 | 0.0 | 93.92 Neigh | 0.044459 | 0.044459 | 0.044459 | 0.0 | 2.90 Comm | 0.0024529 | 0.0024529 | 0.0024529 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580 -10.033489 -10.033489 70.770052 33.44532 39.40822 139.45662 -10.033489 0 1581 -10.033489 -10.033489 70.770052 33.44532 39.40822 139.45662 -10.033489 0 Loop time of 1.52732 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 = -10.0334889209 -10.0334889209 -10.0334889209 Force two-norm initial, final = 0.424417 0.424417 Force max component initial, final = 0.366098 0.366098 Final line search alpha, max atom move = 5.20994e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 92.56 Neigh | 0.044566 | 0.044566 | 0.044566 | 0.0 | 2.92 Comm | 0.043068 | 0.043068 | 0.043068 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581 -10.029094 -10.029094 79.696752 31.604292 40.015792 167.47017 -10.029094 0 1582 -10.029094 -10.029094 79.696752 31.604292 40.015792 167.47017 -10.029094 0 Loop time of 1.51265 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 = -10.0290939537 -10.0290939537 -10.0290939537 Force two-norm initial, final = 0.485185 0.485185 Force max component initial, final = 0.439639 0.439639 Final line search alpha, max atom move = 4.33845e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 99.24 Neigh | 0.0036583 | 0.0036583 | 0.0036583 | 0.0 | 0.24 Comm | 0.0023353 | 0.0023353 | 0.0023353 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Other | | 0.005405 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582 -10.024876 -10.024876 88.204948 29.51832 40.599273 194.49725 -10.024876 0 1583 -10.024876 -10.024876 88.204948 29.51832 40.599273 194.49725 -10.024876 0 Loop time of 1.50867 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 = -10.0248758482 -10.0248758482 -10.0248758482 Force two-norm initial, final = 0.547117 0.547117 Force max component initial, final = 0.51059 0.51059 Final line search alpha, max atom move = 3.73558e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3993 | 1.3993 | 1.3993 | 0.0 | 92.75 Neigh | 0.0036108 | 0.0036108 | 0.0036108 | 0.0 | 0.24 Comm | 0.039019 | 0.039019 | 0.039019 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.06668 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583 -10.021087 -10.021087 95.794614 27.396155 41.134369 218.85332 -10.021087 0 1584 -10.021087 -10.021087 95.794614 27.396155 41.134369 218.85332 -10.021087 0 Loop time of 1.52767 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 = -10.0210868341 -10.0210868341 -10.0210868341 Force two-norm initial, final = 0.6049 0.6049 Force max component initial, final = 0.574529 0.574529 Final line search alpha, max atom move = 3.31985e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 96.57 Neigh | 0.024116 | 0.024116 | 0.024116 | 0.0 | 1.58 Comm | 0.0023556 | 0.0023556 | 0.0023556 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584 -10.018013 -10.018013 101.9574 25.410637 41.625977 238.83558 -10.018013 0 1585 -10.018013 -10.018013 101.9574 25.410637 41.625977 238.83558 -10.018013 0 Loop time of 1.60835 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 = -10.0180127802 -10.0180127802 -10.0180127802 Force two-norm initial, final = 0.653352 0.653352 Force max component initial, final = 0.626985 0.626985 Final line search alpha, max atom move = 1.52105e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5393 | 1.5393 | 1.5393 | 0.0 | 95.71 Neigh | 0.0036998 | 0.0036998 | 0.0036998 | 0.0 | 0.23 Comm | 0.04325 | 0.04325 | 0.04325 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02205 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585 -10.015812 -10.015812 106.32578 23.941374 42.007538 253.02844 -10.015812 0 1586 -10.015812 -10.015812 106.32578 23.941374 42.007538 253.02844 -10.015812 0 Loop time of 1.60787 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 = -10.0158115497 -10.0158115497 -10.0158115497 Force two-norm initial, final = 0.688248 0.688248 Force max component initial, final = 0.664244 0.664244 Final line search alpha, max atom move = 1.43573e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5348 | 1.5348 | 1.5348 | 0.0 | 95.46 Neigh | 0.0037062 | 0.0037062 | 0.0037062 | 0.0 | 0.23 Comm | 0.002435 | 0.002435 | 0.002435 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.06687 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586 -10.014719 -10.014719 108.54028 23.127078 42.183892 260.30986 -10.014719 0 1587 -10.014719 -10.014719 108.54028 23.127078 42.183892 260.30986 -10.014719 0 Loop time of 1.61759 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 = -10.0147188389 -10.0147188389 -10.0147188389 Force two-norm initial, final = 0.706263 0.706263 Force max component initial, final = 0.683359 0.683359 Final line search alpha, max atom move = 1.39557e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5238 | 1.5238 | 1.5238 | 0.0 | 94.20 Neigh | 0.003783 | 0.003783 | 0.003783 | 0.0 | 0.23 Comm | 0.043275 | 0.043275 | 0.043275 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.04668 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587 -10.014777 -10.014777 108.4746 23.075449 42.173654 260.17468 -10.014777 0 1588 -10.014777 -10.014777 108.4746 23.075449 42.173654 260.17468 -10.014777 0 Loop time of 1.59695 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 = -10.0147767358 -10.0147767358 -10.0147767358 Force two-norm initial, final = 0.705909 0.705909 Force max component initial, final = 0.683004 0.683004 Final line search alpha, max atom move = 1.39629e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5114 | 1.5114 | 1.5114 | 0.0 | 94.65 Neigh | 0.0037818 | 0.0037818 | 0.0037818 | 0.0 | 0.24 Comm | 0.039215 | 0.039215 | 0.039215 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.04245 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 1588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588 -10.015984 -10.015984 106.13091 23.813556 41.992731 252.58644 -10.015984 0 1589 -10.015984 -10.015984 106.13091 23.813556 41.992731 252.58644 -10.015984 0 Loop time of 1.6042 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 = -10.0159843229 -10.0159843229 -10.0159843229 Force two-norm initial, final = 0.687108 0.687108 Force max component initial, final = 0.663084 0.663084 Final line search alpha, max atom move = 1.43824e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 90.84 Neigh | 0.044552 | 0.044552 | 0.044552 | 0.0 | 2.78 Comm | 0.059642 | 0.059642 | 0.059642 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.04264 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589 -10.018237 -10.018237 101.68611 25.252225 41.629238 238.17688 -10.018237 0 1590 -10.018237 -10.018237 101.68611 25.252225 41.629238 238.17688 -10.018237 0 Loop time of 1.62504 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 = -10.0182367117 -10.0182367117 -10.0182367117 Force two-norm initial, final = 0.651682 0.651682 Force max component initial, final = 0.625256 0.625256 Final line search alpha, max atom move = 1.52525e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5927 | 1.5927 | 1.5927 | 0.0 | 98.01 Neigh | 0.0037379 | 0.0037379 | 0.0037379 | 0.0 | 0.23 Comm | 0.0024593 | 0.0024593 | 0.0024593 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.0261 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590 -10.021295 -10.021295 95.504837 27.26813 41.192363 218.05402 -10.021295 0 1591 -10.021295 -10.021295 95.504837 27.26813 41.192363 218.05402 -10.021295 0 Loop time of 1.53513 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 = -10.021294524 -10.021294524 -10.021294524 Force two-norm initial, final = 0.602944 0.602944 Force max component initial, final = 0.57243 0.57243 Final line search alpha, max atom move = 3.33202e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4826 | 1.4826 | 1.4826 | 0.0 | 96.58 Neigh | 0.0036962 | 0.0036962 | 0.0036962 | 0.0 | 0.24 Comm | 0.002485 | 0.002485 | 0.002485 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.04629 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591 -10.02508 -10.02508 87.895319 29.403767 40.643884 193.63831 -10.02508 0 1592 -10.02508 -10.02508 87.895319 29.403767 40.643884 193.63831 -10.02508 0 Loop time of 1.53414 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 = -10.0250799039 -10.0250799039 -10.0250799039 Force two-norm initial, final = 0.545067 0.545067 Force max component initial, final = 0.508335 0.508335 Final line search alpha, max atom move = 3.75215e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4859 | 1.4859 | 1.4859 | 0.0 | 96.85 Neigh | 0.0036819 | 0.0036819 | 0.0036819 | 0.0 | 0.24 Comm | 0.0023665 | 0.0023665 | 0.0023665 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.04216 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592 -10.029305 -10.029305 79.367992 31.503518 40.03721 166.56325 -10.029305 0 1593 -10.029305 -10.029305 79.367992 31.503518 40.03721 166.56325 -10.029305 0 Loop time of 1.5343 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 = -10.029305431 -10.029305431 -10.029305431 Force two-norm initial, final = 0.483099 0.483099 Force max component initial, final = 0.437258 0.437258 Final line search alpha, max atom move = 4.36207e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 96.86 Neigh | 0.003686 | 0.003686 | 0.003686 | 0.0 | 0.24 Comm | 0.0022788 | 0.0022788 | 0.0022788 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 1593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593 -10.033621 -10.033621 70.497252 33.362505 39.525056 138.60419 -10.033621 0 1594 -10.033621 -10.033621 70.497252 33.362505 39.525056 138.60419 -10.033621 0 Loop time of 1.53336 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 = -10.0336213994 -10.0336213994 -10.0336213994 Force two-norm initial, final = 0.422653 0.422653 Force max component initial, final = 0.36386 0.36386 Final line search alpha, max atom move = 5.24198e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 95.52 Neigh | 0.0036271 | 0.0036271 | 0.0036271 | 0.0 | 0.24 Comm | 0.022837 | 0.022837 | 0.022837 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.04218 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594 -10.037884 -10.037884 61.692794 34.739817 39.026255 111.31231 -10.037884 0 1595 -10.037884 -10.037884 61.692794 34.739817 39.026255 111.31231 -10.037884 0 Loop time of 1.53276 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 = -10.0378836966 -10.0378836966 -10.0378836966 Force two-norm initial, final = 0.368595 0.368595 Force max component initial, final = 0.292214 0.292214 Final line search alpha, max atom move = 6.52722e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 95.52 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 1.57 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Other | | 0.02174 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595 -10.041825 -10.041825 53.429742 35.642522 38.632313 86.01439 -10.041825 0 1596 -10.041825 -10.041825 53.429742 35.642522 38.632313 86.01439 -10.041825 0 Loop time of 1.5279 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 = -10.0418246641 -10.0418246641 -10.0418246641 Force two-norm initial, final = 0.325043 0.325043 Force max component initial, final = 0.225803 0.225803 Final line search alpha, max atom move = 8.44696e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4957 | 1.4957 | 1.4957 | 0.0 | 97.89 Neigh | 0.0037642 | 0.0037642 | 0.0037642 | 0.0 | 0.25 Comm | 0.0025215 | 0.0025215 | 0.0025215 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596 -10.045395 -10.045395 45.972902 35.965828 38.349379 63.6035 -10.045395 0 1597 -10.045395 -10.045395 45.972902 35.965828 38.349379 63.6035 -10.045395 0 Loop time of 1.53382 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 = -10.0453952658 -10.0453952658 -10.0453952658 Force two-norm initial, final = 0.293874 0.293874 Force max component initial, final = 0.16697 0.16697 Final line search alpha, max atom move = 1.14233e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 95.27 Neigh | 0.044449 | 0.044449 | 0.044449 | 0.0 | 2.90 Comm | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597 -10.04848 -10.04848 39.584945 35.671567 38.204284 44.878983 -10.04848 0 1598 -10.04848 -10.04848 39.584945 35.671567 38.204284 44.878983 -10.04848 0 Loop time of 1.51301 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 = -10.0484796954 -10.0484796954 -10.0484796954 Force two-norm initial, final = 0.274854 0.274854 Force max component initial, final = 0.117815 0.117815 Final line search alpha, max atom move = 1.61893e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 97.89 Neigh | 0.0036559 | 0.0036559 | 0.0036559 | 0.0 | 0.24 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.00542 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598 -10.050792 -10.050792 34.601441 35.156382 38.332648 30.315294 -10.050792 0 1599 -10.050792 -10.050792 34.601441 35.156382 38.332648 30.315294 -10.050792 0 Loop time of 1.60386 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 = -10.050791717 -10.050791717 -10.050791717 Force two-norm initial, final = 0.26573 0.26573 Force max component initial, final = 0.10063 0.10063 Final line search alpha, max atom move = 9.47704e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5919 | 1.5919 | 1.5919 | 0.0 | 99.25 Neigh | 0.0037453 | 0.0037453 | 0.0037453 | 0.0 | 0.23 Comm | 0.0024731 | 0.0024731 | 0.0024731 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.005704 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599 -10.052343 -10.052343 31.07427 34.380559 38.810483 20.031768 -10.052343 0 1600 -10.052343 -10.052343 31.07427 34.380559 38.810483 20.031768 -10.052343 0 Loop time of 1.57295 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 = -10.0523431601 -10.0523431601 -10.0523431601 Force two-norm initial, final = 0.262667 0.262667 Force max component initial, final = 0.101884 0.101884 Final line search alpha, max atom move = 9.36036e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Other | | 0.04647 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600 -10.053411 -10.053411 28.799662 33.315077 39.422804 13.661104 -10.053411 0 1601 -10.053411 -10.053411 28.799662 33.315077 39.422804 13.661104 -10.053411 0 Loop time of 1.57265 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 = -10.0534113392 -10.0534113392 -10.0534113392 Force two-norm initial, final = 0.261981 0.261981 Force max component initial, final = 0.103492 0.103492 Final line search alpha, max atom move = 9.21497e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5443 | 1.5443 | 1.5443 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022655 | 0.0022655 | 0.0022655 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.02606 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601 -10.053773 -10.053773 27.907148 32.148754 40.364294 11.208395 -10.053773 0 1602 -10.053773 -10.053773 27.907148 32.148754 40.364294 11.208395 -10.053773 0 Loop time of 1.48233 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 = -10.0537725452 -10.0537725452 -10.0537725452 Force two-norm initial, final = 0.262159 0.262159 Force max component initial, final = 0.105963 0.105963 Final line search alpha, max atom move = 1.80001e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018305 | 0.018305 | 0.018305 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.06649 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602 -10.053585 -10.053585 28.19303 30.957585 41.524422 12.097082 -10.053585 0 1603 -10.053585 -10.053585 28.19303 30.957585 41.524422 12.097082 -10.053585 0 Loop time of 1.52504 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 = -10.0535850618 -10.0535850618 -10.0535850618 Force two-norm initial, final = 0.262361 0.262361 Force max component initial, final = 0.109009 0.109009 Final line search alpha, max atom move = 1.74972e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4969 | 1.4969 | 1.4969 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022548 | 0.022548 | 0.022548 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.005522 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603 -10.05301 -10.05301 29.416322 29.721114 42.863358 15.664494 -10.05301 0 1604 -10.05301 -10.05301 29.416322 29.721114 42.863358 15.664494 -10.05301 0 Loop time of 1.48577 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 = -10.053009613 -10.053009613 -10.053009613 Force two-norm initial, final = 0.262748 0.262748 Force max component initial, final = 0.112524 0.112524 Final line search alpha, max atom move = 1.69506e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021944 | 0.0021944 | 0.0021944 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.06259 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604 -10.052091 -10.052091 31.396725 28.412716 44.373703 21.403756 -10.052091 0 1605 -10.052091 -10.052091 31.396725 28.412716 44.373703 21.403756 -10.052091 0 Loop time of 1.49159 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 = -10.0520905715 -10.0520905715 -10.0520905715 Force two-norm initial, final = 0.264053 0.264053 Force max component initial, final = 0.116489 0.116489 Final line search alpha, max atom move = 1.63737e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022517 | 0.022517 | 0.022517 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605 -10.050963 -10.050963 33.864994 27.121842 45.920133 28.553008 -10.050963 0 1606 -10.050963 -10.050963 33.864994 27.121842 45.920133 28.553008 -10.050963 0 Loop time of 1.50748 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 = -10.0509633153 -10.0509633153 -10.0509633153 Force two-norm initial, final = 0.266888 0.266888 Force max component initial, final = 0.120548 0.120548 Final line search alpha, max atom move = 1.58223e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 96.54 Neigh | 0.0036359 | 0.0036359 | 0.0036359 | 0.0 | 0.24 Comm | 0.0023704 | 0.0023704 | 0.0023704 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Other | | 0.04613 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606 -10.049732 -10.049732 36.565401 25.855411 47.472961 36.36783 -10.049732 0 1607 -10.049732 -10.049732 36.565401 25.855411 47.472961 36.36783 -10.049732 0 Loop time of 1.51183 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 = -10.0497319717 -10.0497319717 -10.0497319717 Force two-norm initial, final = 0.271552 0.271552 Force max component initial, final = 0.124625 0.124625 Final line search alpha, max atom move = 1.53047e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 95.46 Neigh | 0.04042 | 0.04042 | 0.04042 | 0.0 | 2.67 Comm | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607 -10.048519 -10.048519 39.22858 24.718592 48.935762 44.031388 -10.048519 0 1608 -10.048519 -10.048519 39.22858 24.718592 48.935762 44.031388 -10.048519 0 Loop time of 1.51181 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 = -10.0485186276 -10.0485186276 -10.0485186276 Force two-norm initial, final = 0.277661 0.277661 Force max component initial, final = 0.128465 0.128465 Final line search alpha, max atom move = 1.48472e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4634 | 1.4634 | 1.4634 | 0.0 | 96.80 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.24 Comm | 0.00245 | 0.00245 | 0.00245 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.04225 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608 -10.047459 -10.047459 41.586192 23.739746 50.167458 50.851372 -10.047459 0 1609 -10.047459 -10.047459 41.586192 23.739746 50.167458 50.851372 -10.047459 0 Loop time of 1.51142 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 = -10.0474585872 -10.0474585872 -10.0474585872 Force two-norm initial, final = 0.284241 0.284241 Force max component initial, final = 0.133494 0.133494 Final line search alpha, max atom move = 1.42879e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4429 | 1.4429 | 1.4429 | 0.0 | 95.46 Neigh | 0.0036302 | 0.0036302 | 0.0036302 | 0.0 | 0.24 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.04217 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609 -10.046575 -10.046575 43.477616 23.005367 51.202634 56.224847 -10.046575 0 1610 -10.046575 -10.046575 43.477616 23.005367 51.202634 56.224847 -10.046575 0 Loop time of 1.51131 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 = -10.0465748801 -10.0465748801 -10.0465748801 Force two-norm initial, final = 0.290274 0.290274 Force max component initial, final = 0.1476 0.1476 Final line search alpha, max atom move = 1.29224e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4182 | 1.4182 | 1.4182 | 0.0 | 93.84 Neigh | 0.04452 | 0.04452 | 0.04452 | 0.0 | 2.95 Comm | 0.0023546 | 0.0023546 | 0.0023546 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610 -10.046104 -10.046104 44.611863 22.541141 51.772492 59.521957 -10.046104 0 1611 -10.046104 -10.046104 44.611863 22.541141 51.772492 59.521957 -10.046104 0 Loop time of 1.51641 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 = -10.0461042731 -10.0461042731 -10.0461042731 Force two-norm initial, final = 0.294157 0.294157 Force max component initial, final = 0.156256 0.156256 Final line search alpha, max atom move = 1.22066e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.407 | 1.407 | 1.407 | 0.0 | 92.79 Neigh | 0.0038431 | 0.0038431 | 0.0038431 | 0.0 | 0.25 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.08683 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611 -10.045957 -10.045957 44.987316 22.312778 51.995432 60.653737 -10.045957 0 1612 -10.045957 -10.045957 44.987316 22.312778 51.995432 60.653737 -10.045957 0 Loop time of 1.51589 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 = -10.045957197 -10.045957197 -10.045957197 Force two-norm initial, final = 0.295543 0.295543 Force max component initial, final = 0.159227 0.159227 Final line search alpha, max atom move = 1.19788e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.427 | 1.427 | 1.427 | 0.0 | 94.14 Neigh | 0.040313 | 0.040313 | 0.040313 | 0.0 | 2.66 Comm | 0.0024023 | 0.0024023 | 0.0024023 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.04611 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612 -10.04625 -10.04625 44.49167 22.379818 51.729946 59.365246 -10.04625 0 1613 -10.04625 -10.04625 44.49167 22.379818 51.729946 59.365246 -10.04625 0 Loop time of 1.52603 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 = -10.0462500778 -10.0462500778 -10.0462500778 Force two-norm initial, final = 0.293818 0.293818 Force max component initial, final = 0.155844 0.155844 Final line search alpha, max atom move = 1.22388e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 99.24 Neigh | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 0.24 Comm | 0.0024729 | 0.0024729 | 0.0024729 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.005491 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613 -10.046805 -10.046805 43.28478 22.86525 51.095767 55.893322 -10.046805 0 1614 -10.046805 -10.046805 43.28478 22.86525 51.095767 55.893322 -10.046805 0 Loop time of 1.52694 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 = -10.0468052232 -10.0468052232 -10.0468052232 Force two-norm initial, final = 0.289656 0.289656 Force max component initial, final = 0.14673 0.14673 Final line search alpha, max atom move = 1.29991e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 95.77 Neigh | 0.024015 | 0.024015 | 0.024015 | 0.0 | 1.57 Comm | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.03811 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614 -10.047674 -10.047674 41.398468 23.625504 50.110235 50.459664 -10.047674 0 1615 -10.047674 -10.047674 41.398468 23.625504 50.110235 50.459664 -10.047674 0 Loop time of 1.50605 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 = -10.0476736123 -10.0476736123 -10.0476736123 Force two-norm initial, final = 0.283666 0.283666 Force max component initial, final = 0.132466 0.132466 Final line search alpha, max atom move = 1.43988e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4784 | 1.4784 | 1.4784 | 0.0 | 98.16 Neigh | 0.0036218 | 0.0036218 | 0.0036218 | 0.0 | 0.24 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.00 Other | | 0.005342 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615 -10.048837 -10.048837 38.958232 24.553307 48.838792 43.482597 -10.048837 0 1616 -10.048837 -10.048837 38.958232 24.553307 48.838792 43.482597 -10.048837 0 Loop time of 1.51153 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 = -10.0488366165 -10.0488366165 -10.0488366165 Force two-norm initial, final = 0.276901 0.276901 Force max component initial, final = 0.12821 0.12821 Final line search alpha, max atom move = 1.48767e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 95.20 Neigh | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 0.24 Comm | 0.0023522 | 0.0023522 | 0.0023522 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.06659 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616 -10.05009 -10.05009 36.262872 25.633737 47.377181 35.777699 -10.05009 0 1617 -10.05009 -10.05009 36.262872 25.633737 47.377181 35.777699 -10.05009 0 Loop time of 1.50777 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 = -10.0500904644 -10.0500904644 -10.0500904644 Force two-norm initial, final = 0.270814 0.270814 Force max component initial, final = 0.124373 0.124373 Final line search alpha, max atom move = 1.53357e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 96.81 Neigh | 0.040424 | 0.040424 | 0.040424 | 0.0 | 2.68 Comm | 0.0023167 | 0.0023167 | 0.0023167 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.005334 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617 -10.05142 -10.05142 33.489494 26.85386 45.704752 27.909869 -10.05142 0 1618 -10.05142 -10.05142 33.489494 26.85386 45.704752 27.909869 -10.05142 0 Loop time of 1.53243 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 = -10.0514200146 -10.0514200146 -10.0514200146 Force two-norm initial, final = 0.266041 0.266041 Force max component initial, final = 0.119983 0.119983 Final line search alpha, max atom move = 1.58968e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 95.25 Neigh | 0.044298 | 0.044298 | 0.044298 | 0.0 | 2.89 Comm | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618 -10.052545 -10.052545 31.028256 28.142506 44.166781 20.775481 -10.052545 0 1619 -10.052545 -10.052545 31.028256 28.142506 44.166781 20.775481 -10.052545 0 Loop time of 1.506 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 = -10.0525447238 -10.0525447238 -10.0525447238 Force two-norm initial, final = 0.263328 0.263328 Force max component initial, final = 0.115946 0.115946 Final line search alpha, max atom move = 1.64504e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.06663 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619 -10.053458 -10.053458 29.06059 29.44352 42.666007 15.072243 -10.053458 0 1620 -10.053458 -10.053458 29.06059 29.44352 42.666007 15.072243 -10.053458 0 Loop time of 1.48137 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 = -10.0534578598 -10.0534578598 -10.0534578598 Force two-norm initial, final = 0.26212 0.26212 Force max component initial, final = 0.112006 0.112006 Final line search alpha, max atom move = 1.7029e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620 -10.053984 -10.053984 27.885758 30.743177 41.337982 11.576116 -10.053984 0 1621 -10.053984 -10.053984 27.885758 30.743177 41.337982 11.576116 -10.053984 0 Loop time of 1.50504 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 = -10.0539842624 -10.0539842624 -10.0539842624 Force two-norm initial, final = 0.26185 0.26185 Force max component initial, final = 0.108519 0.108519 Final line search alpha, max atom move = 1.75761e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621 -10.054061 -10.054061 27.697897 32.065543 40.174912 10.853236 -10.054061 0 1622 -10.054061 -10.054061 27.697897 32.065543 40.174912 10.853236 -10.054061 0 Loop time of 1.5062 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 = -10.0540608076 -10.0540608076 -10.0540608076 Force two-norm initial, final = 0.261786 0.261786 Force max component initial, final = 0.105466 0.105466 Final line search alpha, max atom move = 1.80849e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.005478 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622 -10.053598 -10.053598 28.682788 33.29677 39.322695 13.428899 -10.053598 0 1623 -10.053598 -10.053598 28.682788 33.29677 39.322695 13.428899 -10.053598 0 Loop time of 1.58296 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 = -10.0535984649 -10.0535984649 -10.0535984649 Force two-norm initial, final = 0.26175 0.26175 Force max component initial, final = 0.103229 0.103229 Final line search alpha, max atom move = 9.23843e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.00 Other | | 0.005743 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 1623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623 -10.052509 -10.052509 30.989996 34.405104 38.664492 19.900392 -10.052509 0 1624 -10.052509 -10.052509 30.989996 34.405104 38.664492 19.900392 -10.052509 0 Loop time of 1.57767 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 = -10.0525090669 -10.0525090669 -10.0525090669 Force two-norm initial, final = 0.262413 0.262413 Force max component initial, final = 0.101501 0.101501 Final line search alpha, max atom move = 9.3957e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4718 | 1.4718 | 1.4718 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06346 | 0.06346 | 0.06346 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04236 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624 -10.050867 -10.050867 34.603237 35.209539 38.250272 30.349901 -10.050867 0 1625 -10.050867 -10.050867 34.603237 35.209539 38.250272 30.349901 -10.050867 0 Loop time of 1.58157 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 = -10.0508665464 -10.0508665464 -10.0508665464 Force two-norm initial, final = 0.265632 0.265632 Force max component initial, final = 0.100414 0.100414 Final line search alpha, max atom move = 9.49745e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 96.93 Neigh | 0.0036981 | 0.0036981 | 0.0036981 | 0.0 | 0.23 Comm | 0.0024314 | 0.0024314 | 0.0024314 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.04236 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625 -10.048534 -10.048534 39.61873 35.735276 38.100146 45.020769 -10.048534 0 1626 -10.048534 -10.048534 39.61873 35.735276 38.100146 45.020769 -10.048534 0 Loop time of 1.53304 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 = -10.0485335238 -10.0485335238 -10.0485335238 Force two-norm initial, final = 0.274858 0.274858 Force max component initial, final = 0.118187 0.118187 Final line search alpha, max atom move = 1.61383e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 94.20 Neigh | 0.044488 | 0.044488 | 0.044488 | 0.0 | 2.90 Comm | 0.0023308 | 0.0023308 | 0.0023308 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.04205 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626 -10.045588 -10.045588 45.915122 35.888348 38.108685 63.748333 -10.045588 0 1627 -10.045588 -10.045588 45.915122 35.888348 38.108685 63.748333 -10.045588 0 Loop time of 1.52919 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 = -10.0455880054 -10.0455880054 -10.0455880054 Force two-norm initial, final = 0.29369 0.29369 Force max component initial, final = 0.167351 0.167351 Final line search alpha, max atom move = 1.13973e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.395 | 1.395 | 1.395 | 0.0 | 91.22 Neigh | 0.0036099 | 0.0036099 | 0.0036099 | 0.0 | 0.24 Comm | 0.043305 | 0.043305 | 0.043305 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.08723 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9213 ave 9213 max 9213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627 -10.041988 -10.041988 53.405771 35.582757 38.393846 86.24071 -10.041988 0 1628 -10.041988 -10.041988 53.405771 35.582757 38.393846 86.24071 -10.041988 0 Loop time of 1.52911 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 = -10.0419880221 -10.0419880221 -10.0419880221 Force two-norm initial, final = 0.325097 0.325097 Force max component initial, final = 0.226397 0.226397 Final line search alpha, max atom move = 8.42479e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 95.22 Neigh | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.24 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.04642 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628 -10.042974 -10.042974 51.347073 35.079354 39.008827 79.953037 -10.042974 0 1629 -10.042974 -10.042974 51.347073 35.079354 39.008827 79.953037 -10.042974 0 Loop time of 1.51334 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 = -10.0429744025 -10.0429744025 -10.0429744025 Force two-norm initial, final = 0.315605 0.315605 Force max component initial, final = 0.209891 0.209891 Final line search alpha, max atom move = 9.08734e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 96.53 Neigh | 0.0037589 | 0.0037589 | 0.0037589 | 0.0 | 0.25 Comm | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629 -10.039171 -10.039171 59.179094 34.267215 39.601042 103.66903 -10.039171 0 1630 -10.039171 -10.039171 59.179094 34.267215 39.601042 103.66903 -10.039171 0 Loop time of 1.52947 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 = -10.0391708138 -10.0391708138 -10.0391708138 Force two-norm initial, final = 0.354618 0.354618 Force max component initial, final = 0.272149 0.272149 Final line search alpha, max atom move = 7.00846e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 93.90 Neigh | 0.024067 | 0.024067 | 0.024067 | 0.0 | 1.57 Comm | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.06677 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630 -10.035012 -10.035012 67.579854 32.955694 40.31436 129.46951 -10.035012 0 1631 -10.035012 -10.035012 67.579854 32.955694 40.31436 129.46951 -10.035012 0 Loop time of 1.52886 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 = -10.0350124102 -10.0350124102 -10.0350124102 Force two-norm initial, final = 0.404049 0.404049 Force max component initial, final = 0.33988 0.33988 Final line search alpha, max atom move = 5.61183e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.497 | 1.497 | 1.497 | 0.0 | 97.91 Neigh | 0.024061 | 0.024061 | 0.024061 | 0.0 | 1.57 Comm | 0.0023665 | 0.0023665 | 0.0023665 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.005397 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631 -10.030856 -10.030856 76.014035 31.231362 41.029977 155.78077 -10.030856 0 1632 -10.030856 -10.030856 76.014035 31.231362 41.029977 155.78077 -10.030856 0 Loop time of 1.50734 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 = -10.0308563048 -10.0308563048 -10.0308563048 Force two-norm initial, final = 0.459546 0.459546 Force max component initial, final = 0.408952 0.408952 Final line search alpha, max atom move = 4.66399e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 96.53 Neigh | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 0.24 Comm | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632 -10.026907 -10.026907 84.035852 29.182885 41.759789 181.16488 -10.026907 0 1633 -10.026907 -10.026907 84.035852 29.182885 41.759789 181.16488 -10.026907 0 Loop time of 1.53341 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 = -10.0269074556 -10.0269074556 -10.0269074556 Force two-norm initial, final = 0.516476 0.516476 Force max component initial, final = 0.47559 0.47559 Final line search alpha, max atom move = 4.01049e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 93.89 Neigh | 0.044672 | 0.044672 | 0.044672 | 0.0 | 2.91 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633 -10.023338 -10.023338 91.218137 27.152643 42.410032 204.09174 -10.023338 0 1634 -10.023338 -10.023338 91.218137 27.152643 42.410032 204.09174 -10.023338 0 Loop time of 1.51195 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 = -10.0233378276 -10.0233378276 -10.0233378276 Force two-norm initial, final = 0.569976 0.569976 Force max component initial, final = 0.535777 0.535777 Final line search alpha, max atom move = 3.55997e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4025 | 1.4025 | 1.4025 | 0.0 | 92.76 Neigh | 0.04035 | 0.04035 | 0.04035 | 0.0 | 2.67 Comm | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.06672 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634 -10.020451 -10.020451 97.050273 25.270826 42.983414 222.89658 -10.020451 0 1635 -10.020451 -10.020451 97.050273 25.270826 42.983414 222.89658 -10.020451 0 Loop time of 1.53273 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 = -10.0204512374 -10.0204512374 -10.0204512374 Force two-norm initial, final = 0.614954 0.614954 Force max component initial, final = 0.585143 0.585143 Final line search alpha, max atom move = 3.25963e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 95.25 Neigh | 0.044504 | 0.044504 | 0.044504 | 0.0 | 2.90 Comm | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635 -10.018383 -10.018383 101.19198 23.859341 43.419575 236.29701 -10.018383 0 1636 -10.018383 -10.018383 101.19198 23.859341 43.419575 236.29701 -10.018383 0 Loop time of 1.60348 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 = -10.0183826538 -10.0183826538 -10.0183826538 Force two-norm initial, final = 0.647514 0.647514 Force max component initial, final = 0.620321 0.620321 Final line search alpha, max atom move = 1.53739e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 95.44 Neigh | 0.044497 | 0.044497 | 0.044497 | 0.0 | 2.78 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.005666 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636 -10.017322 -10.017322 103.32544 23.071197 43.645586 243.25954 -10.017322 0 1637 -10.017322 -10.017322 103.32544 23.071197 43.645586 243.25954 -10.017322 0 Loop time of 1.60257 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 = -10.0173221508 -10.0173221508 -10.0173221508 Force two-norm initial, final = 0.664564 0.664564 Force max component initial, final = 0.638599 0.638599 Final line search alpha, max atom move = 1.49338e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4925 | 1.4925 | 1.4925 | 0.0 | 93.13 Neigh | 0.040531 | 0.040531 | 0.040531 | 0.0 | 2.53 Comm | 0.023032 | 0.023032 | 0.023032 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.04645 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637 -10.017387 -10.017387 103.27008 23.010261 43.637527 243.16244 -10.017387 0 1638 -10.017387 -10.017387 103.27008 23.010261 43.637527 243.16244 -10.017387 0 Loop time of 1.60423 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 = -10.0173872546 -10.0173872546 -10.0173872546 Force two-norm initial, final = 0.664302 0.664302 Force max component initial, final = 0.638344 0.638344 Final line search alpha, max atom move = 1.49398e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5512 | 1.5512 | 1.5512 | 0.0 | 96.70 Neigh | 0.044586 | 0.044586 | 0.044586 | 0.0 | 2.78 Comm | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.005821 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638 -10.018499 -10.018499 101.08657 23.768701 43.395308 236.0957 -10.018499 0 1639 -10.018499 -10.018499 101.08657 23.768701 43.395308 236.0957 -10.018499 0 Loop time of 1.60364 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 = -10.018498812 -10.018498812 -10.018498812 Force two-norm initial, final = 0.646979 0.646979 Force max component initial, final = 0.619793 0.619793 Final line search alpha, max atom move = 1.5387e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4733 | 1.4733 | 1.4733 | 0.0 | 91.87 Neigh | 0.044541 | 0.044541 | 0.044541 | 0.0 | 2.78 Comm | 0.018909 | 0.018909 | 0.018909 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.06684 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639 -10.020656 -10.020656 96.867086 25.054632 42.960813 222.58581 -10.020656 0 1640 -10.020656 -10.020656 96.867086 25.054632 42.960813 222.58581 -10.020656 0 Loop time of 1.51348 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 = -10.02065634 -10.02065634 -10.02065634 Force two-norm initial, final = 0.614116 0.614116 Force max component initial, final = 0.584327 0.584327 Final line search alpha, max atom move = 3.26418e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4817 | 1.4817 | 1.4817 | 0.0 | 97.90 Neigh | 0.0037589 | 0.0037589 | 0.0037589 | 0.0 | 0.25 Comm | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640 -10.02353 -10.02353 91.036842 26.944617 42.412905 203.753 -10.02353 0 1641 -10.02353 -10.02353 91.036842 26.944617 42.412905 203.753 -10.02353 0 Loop time of 1.53375 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 = -10.0235295647 -10.0235295647 -10.0235295647 Force two-norm initial, final = 0.569089 0.569089 Force max component initial, final = 0.534888 0.534888 Final line search alpha, max atom move = 3.56589e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.42 | 1.42 | 1.42 | 0.0 | 92.59 Neigh | 0.024215 | 0.024215 | 0.024215 | 0.0 | 1.58 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.06666 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641 -10.027073 -10.027073 83.868566 29.006618 41.779987 180.81909 -10.027073 0 1642 -10.027073 -10.027073 83.868566 29.006618 41.779987 180.81909 -10.027073 0 Loop time of 1.53479 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 = -10.0270727837 -10.0270727837 -10.0270727837 Force two-norm initial, final = 0.515606 0.515606 Force max component initial, final = 0.474682 0.474682 Final line search alpha, max atom move = 4.01816e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4046 | 1.4046 | 1.4046 | 0.0 | 91.52 Neigh | 0.04049 | 0.04049 | 0.04049 | 0.0 | 2.64 Comm | 0.0024972 | 0.0024972 | 0.0024972 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020448 | 0.020448 | 0.020448 | 0.0 | 1.33 Other | | 0.06678 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642 -10.031032 -10.031032 75.834909 31.060039 41.050846 155.39384 -10.031032 0 1643 -10.031032 -10.031032 75.834909 31.060039 41.050846 155.39384 -10.031032 0 Loop time of 1.53028 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 = -10.0310323301 -10.0310323301 -10.0310323301 Force two-norm initial, final = 0.458604 0.458604 Force max component initial, final = 0.407936 0.407936 Final line search alpha, max atom move = 4.67561e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 95.23 Neigh | 0.0037589 | 0.0037589 | 0.0037589 | 0.0 | 0.25 Comm | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.06669 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643 -10.035168 -10.035168 67.415281 32.819761 40.337666 129.08842 -10.035168 0 1644 -10.035168 -10.035168 67.415281 32.819761 40.337666 129.08842 -10.035168 0 Loop time of 1.52969 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 = -10.035167704 -10.035167704 -10.035167704 Force two-norm initial, final = 0.403186 0.403186 Force max component initial, final = 0.33888 0.33888 Final line search alpha, max atom move = 5.62839e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4202 | 1.4202 | 1.4202 | 0.0 | 92.84 Neigh | 0.024084 | 0.024084 | 0.024084 | 0.0 | 1.57 Comm | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.08302 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644 -10.039205 -10.039205 59.107943 34.145485 39.728406 103.44994 -10.039205 0 1645 -10.039205 -10.039205 59.107943 34.145485 39.728406 103.44994 -10.039205 0 Loop time of 1.53143 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 = -10.0392048613 -10.0392048613 -10.0392048613 Force two-norm initial, final = 0.354241 0.354241 Force max component initial, final = 0.271574 0.271574 Final line search alpha, max atom move = 7.0233e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 96.84 Neigh | 0.020101 | 0.020101 | 0.020101 | 0.0 | 1.31 Comm | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645 -10.042857 -10.042857 51.394354 35.119448 39.205612 79.858002 -10.042857 0 1646 -10.042857 -10.042857 51.394354 35.119448 39.205612 79.858002 -10.042857 0 Loop time of 1.52464 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 = -10.0428570119 -10.0428570119 -10.0428570119 Force two-norm initial, final = 0.31569 0.31569 Force max component initial, final = 0.209641 0.209641 Final line search alpha, max atom move = 9.09815e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4438 | 1.4438 | 1.4438 | 0.0 | 94.69 Neigh | 0.040354 | 0.040354 | 0.040354 | 0.0 | 2.65 Comm | 0.0024161 | 0.0024161 | 0.0024161 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.03805 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646 -10.046168 -10.046168 44.462654 35.515457 38.772132 59.100373 -10.046168 0 1647 -10.046168 -10.046168 44.462654 35.515457 38.772132 59.100373 -10.046168 0 Loop time of 1.53187 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 = -10.0461682905 -10.0461682905 -10.0461682905 Force two-norm initial, final = 0.288683 0.288683 Force max component initial, final = 0.155149 0.155149 Final line search alpha, max atom move = 1.22937e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4672 | 1.4672 | 1.4672 | 0.0 | 95.78 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.24 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.03811 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647 -10.048955 -10.048955 38.624315 35.372876 38.586406 41.913664 -10.048955 0 1648 -10.048955 -10.048955 38.624315 35.372876 38.586406 41.913664 -10.048955 0 Loop time of 1.59998 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 = -10.0489546461 -10.0489546461 -10.0489546461 Force two-norm initial, final = 0.272704 0.272704 Force max component initial, final = 0.110031 0.110031 Final line search alpha, max atom move = 8.66734e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 97.98 Neigh | 0.0037401 | 0.0037401 | 0.0037401 | 0.0 | 0.23 Comm | 0.0024686 | 0.0024686 | 0.0024686 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648 -10.050969 -10.050969 34.183751 34.994511 38.622501 28.93424 -10.050969 0 1649 -10.050969 -10.050969 34.183751 34.994511 38.622501 28.93424 -10.050969 0 Loop time of 1.60463 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 = -10.0509693719 -10.0509693719 -10.0509693719 Force two-norm initial, final = 0.265341 0.265341 Force max component initial, final = 0.101391 0.101391 Final line search alpha, max atom move = 9.40592e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 94.18 Neigh | 0.044511 | 0.044511 | 0.044511 | 0.0 | 2.77 Comm | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649 -10.052429 -10.052429 31.037543 34.272581 38.92922 19.910827 -10.052429 0 1650 -10.052429 -10.052429 31.037543 34.272581 38.92922 19.910827 -10.052429 0 Loop time of 1.57567 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 = -10.0524287647 -10.0524287647 -10.0524287647 Force two-norm initial, final = 0.262655 0.262655 Force max component initial, final = 0.102196 0.102196 Final line search alpha, max atom move = 9.33181e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.1243 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650 -10.053133 -10.053133 29.346953 33.418207 39.58336 15.039292 -10.053133 0 1651 -10.053133 -10.053133 29.346953 33.418207 39.58336 15.039292 -10.053133 0 Loop time of 1.5769 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 = -10.053132501 -10.053132501 -10.053132501 Force two-norm initial, final = 0.262261 0.262261 Force max component initial, final = 0.103913 0.103913 Final line search alpha, max atom move = 9.1776e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038857 | 0.038857 | 0.038857 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.005767 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651 -10.053397 -10.053397 28.830804 32.313361 40.431047 13.748005 -10.053397 0 1652 -10.053397 -10.053397 28.830804 32.313361 40.431047 13.748005 -10.053397 0 Loop time of 1.49975 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 = -10.0533974622 -10.0533974622 -10.0533974622 Force two-norm initial, final = 0.262172 0.262172 Force max component initial, final = 0.106139 0.106139 Final line search alpha, max atom move = 1.79704e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4515 | 1.4515 | 1.4515 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652 -10.052985 -10.052985 29.588151 31.202979 41.563489 15.997986 -10.052985 0 1653 -10.052985 -10.052985 29.588151 31.202979 41.563489 15.997986 -10.052985 0 Loop time of 1.47463 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 = -10.0529847941 -10.0529847941 -10.0529847941 Force two-norm initial, final = 0.262496 0.262496 Force max component initial, final = 0.109111 0.109111 Final line search alpha, max atom move = 1.74807e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4264 | 1.4264 | 1.4264 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.04609 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653 -10.052173 -10.052173 31.287042 30.04532 42.848145 20.967659 -10.052173 0 1654 -10.052173 -10.052173 31.287042 30.04532 42.848145 20.967659 -10.052173 0 Loop time of 1.4803 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 = -10.0521729843 -10.0521729843 -10.0521729843 Force two-norm initial, final = 0.263481 0.263481 Force max component initial, final = 0.112484 0.112484 Final line search alpha, max atom move = 1.69566e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4523 | 1.4523 | 1.4523 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.005449 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654 -10.051038 -10.051038 33.720212 28.773606 44.316074 28.070956 -10.051038 0 1655 -10.051038 -10.051038 33.720212 28.773606 44.316074 28.070956 -10.051038 0 Loop time of 1.50869 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 = -10.0510376679 -10.0510376679 -10.0510376679 Force two-norm initial, final = 0.266036 0.266036 Force max component initial, final = 0.116338 0.116338 Final line search alpha, max atom move = 1.6395e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4238 | 1.4238 | 1.4238 | 0.0 | 94.37 Neigh | 0.003711 | 0.003711 | 0.003711 | 0.0 | 0.25 Comm | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.07884 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655 -10.049719 -10.049719 36.609524 27.436629 45.84429 36.547655 -10.049719 0 1656 -10.049719 -10.049719 36.609524 27.436629 45.84429 36.547655 -10.049719 0 Loop time of 1.52931 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 = -10.0497191169 -10.0497191169 -10.0497191169 Force two-norm initial, final = 0.270786 0.270786 Force max component initial, final = 0.120349 0.120349 Final line search alpha, max atom move = 1.58484e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4034 | 1.4034 | 1.4034 | 0.0 | 91.77 Neigh | 0.044568 | 0.044568 | 0.044568 | 0.0 | 2.91 Comm | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.07893 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656 -10.048247 -10.048247 39.74874 26.16335 47.417911 45.664958 -10.048247 0 1657 -10.048247 -10.048247 39.74874 26.16335 47.417911 45.664958 -10.048247 0 Loop time of 1.52902 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 = -10.0482473121 -10.0482473121 -10.0482473121 Force two-norm initial, final = 0.278038 0.278038 Force max component initial, final = 0.12448 0.12448 Final line search alpha, max atom move = 1.53225e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3868 | 1.3868 | 1.3868 | 0.0 | 90.70 Neigh | 0.040602 | 0.040602 | 0.040602 | 0.0 | 2.66 Comm | 0.043104 | 0.043104 | 0.043104 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.05846 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657 -10.046852 -10.046852 42.778077 24.969262 48.840695 54.524274 -10.046852 0 1658 -10.046852 -10.046852 42.778077 24.969262 48.840695 54.524274 -10.046852 0 Loop time of 1.53273 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 = -10.0468521183 -10.0468521183 -10.0468521183 Force two-norm initial, final = 0.286894 0.286894 Force max component initial, final = 0.143136 0.143136 Final line search alpha, max atom move = 1.33254e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4639 | 1.4639 | 1.4639 | 0.0 | 95.51 Neigh | 0.003617 | 0.003617 | 0.003617 | 0.0 | 0.24 Comm | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.06265 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658 -10.045617 -10.045617 45.459592 23.932418 50.121165 62.325193 -10.045617 0 1659 -10.045617 -10.045617 45.459592 23.932418 50.121165 62.325193 -10.045617 0 Loop time of 1.52946 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 = -10.0456172894 -10.0456172894 -10.0456172894 Force two-norm initial, final = 0.296139 0.296139 Force max component initial, final = 0.163615 0.163615 Final line search alpha, max atom move = 1.16576e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5179 | 1.5179 | 1.5179 | 0.0 | 99.24 Neigh | 0.0037107 | 0.0037107 | 0.0037107 | 0.0 | 0.24 Comm | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.0054 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659 -10.044635 -10.044635 47.571597 23.117356 51.126778 68.470658 -10.044635 0 1660 -10.044635 -10.044635 47.571597 23.117356 51.126778 68.470658 -10.044635 0 Loop time of 1.5081 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 = -10.0446348824 -10.0446348824 -10.0446348824 Force two-norm initial, final = 0.304288 0.304288 Force max component initial, final = 0.179748 0.179748 Final line search alpha, max atom move = 1.06113e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 96.81 Neigh | 0.023977 | 0.023977 | 0.023977 | 0.0 | 1.59 Comm | 0.0023448 | 0.0023448 | 0.0023448 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.02172 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660 -10.044068 -10.044068 48.872133 22.592435 51.754993 72.26897 -10.044068 0 1661 -10.044068 -10.044068 48.872133 22.592435 51.754993 72.26897 -10.044068 0 Loop time of 1.50949 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 = -10.0440679476 -10.0440679476 -10.0440679476 Force two-norm initial, final = 0.309635 0.309635 Force max component initial, final = 0.189719 0.189719 Final line search alpha, max atom move = 1.00536e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4652 | 1.4652 | 1.4652 | 0.0 | 97.07 Neigh | 0.00371 | 0.00371 | 0.00371 | 0.0 | 0.25 Comm | 0.002409 | 0.002409 | 0.002409 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.03809 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661 -10.043912 -10.043912 49.289826 22.383315 51.908113 73.57805 -10.043912 0 1662 -10.043912 -10.043912 49.289826 22.383315 51.908113 73.57805 -10.043912 0 Loop time of 1.52809 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 = -10.0439120606 -10.0439120606 -10.0439120606 Force two-norm initial, final = 0.311451 0.311451 Force max component initial, final = 0.193155 0.193155 Final line search alpha, max atom move = 9.87469e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4349 | 1.4349 | 1.4349 | 0.0 | 93.90 Neigh | 0.044501 | 0.044501 | 0.044501 | 0.0 | 2.91 Comm | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662 -10.044226 -10.044226 48.754526 22.431624 51.683288 72.148665 -10.044226 0 1663 -10.044226 -10.044226 48.754526 22.431624 51.683288 72.148665 -10.044226 0 Loop time of 1.50792 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 = -10.0442256075 -10.0442256075 -10.0442256075 Force two-norm initial, final = 0.309279 0.309279 Force max component initial, final = 0.189403 0.189403 Final line search alpha, max atom move = 1.00703e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4349 | 1.4349 | 1.4349 | 0.0 | 95.16 Neigh | 0.024151 | 0.024151 | 0.024151 | 0.0 | 1.60 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68534 ave 68534 max 68534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68534 Ave neighs/atom = 590.81 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 : 1663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663 -10.044851 -10.044851 47.412167 22.960233 51.035724 68.240545 -10.044851 0 1664 -10.044851 -10.044851 47.412167 22.960233 51.035724 68.240545 -10.044851 0 Loop time of 1.53439 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 = -10.0448505002 -10.0448505002 -10.0448505002 Force two-norm initial, final = 0.303742 0.303742 Force max component initial, final = 0.179143 0.179143 Final line search alpha, max atom move = 1.0647e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 96.85 Neigh | 0.0036278 | 0.0036278 | 0.0036278 | 0.0 | 0.24 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664 -10.045811 -10.045811 45.318901 23.795832 50.085365 62.075507 -10.045811 0 1665 -10.045811 -10.045811 45.318901 23.795832 50.085365 62.075507 -10.045811 0 Loop time of 1.53355 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 = -10.0458109449 -10.0458109449 -10.0458109449 Force two-norm initial, final = 0.295656 0.295656 Force max component initial, final = 0.162959 0.162959 Final line search alpha, max atom move = 1.17045e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 92.58 Neigh | 0.024121 | 0.024121 | 0.024121 | 0.0 | 1.57 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.0669 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665 -10.047105 -10.047105 42.594088 24.791248 48.812113 54.178905 -10.047105 0 1666 -10.047105 -10.047105 42.594088 24.791248 48.812113 54.178905 -10.047105 0 Loop time of 1.52924 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 = -10.0471046622 -10.0471046622 -10.0471046622 Force two-norm initial, final = 0.286301 0.286301 Force max component initial, final = 0.142229 0.142229 Final line search alpha, max atom move = 1.34104e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 95.24 Neigh | 0.044587 | 0.044587 | 0.044587 | 0.0 | 2.92 Comm | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666 -10.048519 -10.048519 39.551104 25.996208 47.355857 45.301247 -10.048519 0 1667 -10.048519 -10.048519 39.551104 25.996208 47.355857 45.301247 -10.048519 0 Loop time of 1.50893 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 = -10.0485191021 -10.0485191021 -10.0485191021 Force two-norm initial, final = 0.277445 0.277445 Force max component initial, final = 0.124317 0.124317 Final line search alpha, max atom move = 1.53426e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 97.88 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.24 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.005417 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667 -10.05005 -10.05005 36.367141 27.188266 45.784509 36.128649 -10.05005 0 1668 -10.05005 -10.05005 36.367141 27.188266 45.784509 36.128649 -10.05005 0 Loop time of 1.52971 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 = -10.0500501806 -10.0500501806 -10.0500501806 Force two-norm initial, final = 0.270157 0.270157 Force max component initial, final = 0.120192 0.120192 Final line search alpha, max atom move = 1.58691e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 95.25 Neigh | 0.024065 | 0.024065 | 0.024065 | 0.0 | 1.57 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668 -10.051428 -10.051428 33.432449 28.477305 44.205878 27.614164 -10.051428 0 1669 -10.051428 -10.051428 33.432449 28.477305 44.205878 27.614164 -10.051428 0 Loop time of 1.52896 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 = -10.0514280042 -10.0514280042 -10.0514280042 Force two-norm initial, final = 0.265362 0.265362 Force max component initial, final = 0.116048 0.116048 Final line search alpha, max atom move = 1.64358e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 94.16 Neigh | 0.019904 | 0.019904 | 0.019904 | 0.0 | 1.30 Comm | 0.023121 | 0.023121 | 0.023121 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669 -10.052603 -10.052603 30.968414 29.737124 42.674279 20.49384 -10.052603 0 1670 -10.052603 -10.052603 30.968414 29.737124 42.674279 20.49384 -10.052603 0 Loop time of 1.48881 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 = -10.0526027257 -10.0526027257 -10.0526027257 Force two-norm initial, final = 0.262793 0.262793 Force max component initial, final = 0.112028 0.112028 Final line search alpha, max atom move = 1.70257e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042969 | 0.042969 | 0.042969 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.005414 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670 -10.053276 -10.053276 29.374014 31.017477 41.4687 15.635865 -10.053276 0 1671 -10.053276 -10.053276 29.374014 31.017477 41.4687 15.635865 -10.053276 0 Loop time of 1.4841 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 = -10.0532755066 -10.0532755066 -10.0532755066 Force two-norm initial, final = 0.262094 0.262094 Force max component initial, final = 0.108863 0.108863 Final line search alpha, max atom move = 1.75207e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.04214 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 1671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671 -10.053598 -10.053598 28.683103 32.246478 40.372599 13.430232 -10.053598 0 1672 -10.053598 -10.053598 28.683103 32.246478 40.372599 13.430232 -10.053598 0 Loop time of 1.50639 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 = -10.0535984586 -10.0535984586 -10.0535984586 Force two-norm initial, final = 0.261945 0.261945 Force max component initial, final = 0.105985 0.105985 Final line search alpha, max atom move = 1.79964e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.06661 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68606 ave 68606 max 68606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68606 Ave neighs/atom = 591.431 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 : 1672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672 -10.053284 -10.053284 29.234355 33.39537 39.537677 14.770018 -10.053284 0 1673 -10.053284 -10.053284 29.234355 33.39537 39.537677 14.770018 -10.053284 0 Loop time of 1.57363 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 = -10.0532844119 -10.0532844119 -10.0532844119 Force two-norm initial, final = 0.262094 0.262094 Force max component initial, final = 0.103793 0.103793 Final line search alpha, max atom move = 9.1882e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022609 | 0.0022609 | 0.0022609 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.02199 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673 -10.052524 -10.052524 30.965564 34.320189 38.896366 19.680136 -10.052524 0 1674 -10.052524 -10.052524 30.965564 34.320189 38.896366 19.680136 -10.052524 0 Loop time of 1.57554 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 = -10.0525240165 -10.0525240165 -10.0525240165 Force two-norm initial, final = 0.262553 0.262553 Force max component initial, final = 0.10211 0.10211 Final line search alpha, max atom move = 9.33969e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5471 | 1.5471 | 1.5471 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022604 | 0.022604 | 0.022604 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.005719 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674 -10.051077 -10.051077 34.099605 35.015393 38.56212 28.721301 -10.051077 0 1675 -10.051077 -10.051077 34.099605 35.015393 38.56212 28.721301 -10.051077 0 Loop time of 1.57638 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 = -10.0510771187 -10.0510771187 -10.0510771187 Force two-norm initial, final = 0.265148 0.265148 Force max component initial, final = 0.101232 0.101232 Final line search alpha, max atom move = 9.42065e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 94.09 Neigh | 0.003577 | 0.003577 | 0.003577 | 0.0 | 0.23 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.06681 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675 -10.049056 -10.049056 38.542365 35.37319 38.463402 41.790504 -10.049056 0 1676 -10.049056 -10.049056 38.542365 35.37319 38.463402 41.790504 -10.049056 0 Loop time of 1.59296 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 = -10.0490561003 -10.0490561003 -10.0490561003 Force two-norm initial, final = 0.272467 0.272467 Force max component initial, final = 0.109707 0.109707 Final line search alpha, max atom move = 8.69289e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 95.68 Neigh | 0.040391 | 0.040391 | 0.040391 | 0.0 | 2.54 Comm | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676 -10.046313 -10.046313 44.345345 35.454424 38.630297 58.951315 -10.046313 0 1677 -10.046313 -10.046313 44.345345 35.454424 38.630297 58.951315 -10.046313 0 Loop time of 1.52929 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 = -10.0463130339 -10.0463130339 -10.0463130339 Force two-norm initial, final = 0.288305 0.288305 Force max component initial, final = 0.154758 0.154758 Final line search alpha, max atom move = 1.23248e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5177 | 1.5177 | 1.5177 | 0.0 | 99.24 Neigh | 0.0036631 | 0.0036631 | 0.0036631 | 0.0 | 0.24 Comm | 0.0024164 | 0.0024164 | 0.0024164 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.005421 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677 -10.043013 -10.043013 51.266636 35.086492 39.003772 79.709644 -10.043013 0 1678 -10.043013 -10.043013 51.266636 35.086492 39.003772 79.709644 -10.043013 0 Loop time of 1.50794 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 = -10.0430127858 -10.0430127858 -10.0430127858 Force two-norm initial, final = 0.315247 0.315247 Force max component initial, final = 0.209252 0.209252 Final line search alpha, max atom move = 9.11509e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 97.88 Neigh | 0.0036471 | 0.0036471 | 0.0036471 | 0.0 | 0.24 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.005491 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678 -10.044027 -10.044027 49.088459 34.557507 39.639488 73.068381 -10.044027 0 1679 -10.044027 -10.044027 49.088459 34.557507 39.639488 73.068381 -10.044027 0 Loop time of 1.50804 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 = -10.0440272077 -10.0440272077 -10.0440272077 Force two-norm initial, final = 0.305955 0.305955 Force max component initial, final = 0.191817 0.191817 Final line search alpha, max atom move = 9.94357e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 94.09 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.24 Comm | 0.043256 | 0.043256 | 0.043256 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.04218 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679 -10.040472 -10.040472 56.364808 33.750073 40.364121 94.980229 -10.040472 0 1680 -10.040472 -10.040472 56.364808 33.750073 40.364121 94.980229 -10.040472 0 Loop time of 1.52801 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 = -10.0404723971 -10.0404723971 -10.0404723971 Force two-norm initial, final = 0.339714 0.339714 Force max component initial, final = 0.24934 0.24934 Final line search alpha, max atom move = 7.64959e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4352 | 1.4352 | 1.4352 | 0.0 | 93.93 Neigh | 0.044437 | 0.044437 | 0.044437 | 0.0 | 2.91 Comm | 0.0023131 | 0.0023131 | 0.0023131 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.04597 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680 -10.0367 -10.0367 64.115963 32.386449 41.18278 118.77866 -10.0367 0 1681 -10.0367 -10.0367 64.115963 32.386449 41.18278 118.77866 -10.0367 0 Loop time of 1.50848 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 = -10.0366996496 -10.0366996496 -10.0366996496 Force two-norm initial, final = 0.383028 0.383028 Force max component initial, final = 0.311815 0.311815 Final line search alpha, max atom move = 6.11693e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 98.16 Neigh | 0.0036201 | 0.0036201 | 0.0036201 | 0.0 | 0.24 Comm | 0.0023477 | 0.0023477 | 0.0023477 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681 -10.032842 -10.032842 71.986935 30.751856 42.013965 143.19498 -10.032842 0 1682 -10.032842 -10.032842 71.986935 30.751856 42.013965 143.19498 -10.032842 0 Loop time of 1.50342 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 = -10.0328419444 -10.0328419444 -10.0328419444 Force two-norm initial, final = 0.43267 0.43267 Force max component initial, final = 0.375912 0.375912 Final line search alpha, max atom move = 5.07392e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4717 | 1.4717 | 1.4717 | 0.0 | 97.89 Neigh | 0.003639 | 0.003639 | 0.003639 | 0.0 | 0.24 Comm | 0.0023105 | 0.0023105 | 0.0023105 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682 -10.029121 -10.029121 79.530823 28.805421 42.872366 166.91468 -10.029121 0 1683 -10.029121 -10.029121 79.530823 28.805421 42.872366 166.91468 -10.029121 0 Loop time of 1.52749 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 = -10.0291208192 -10.0291208192 -10.0291208192 Force two-norm initial, final = 0.48443 0.48443 Force max component initial, final = 0.43818 0.43818 Final line search alpha, max atom move = 4.35288e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4793 | 1.4793 | 1.4793 | 0.0 | 96.85 Neigh | 0.040333 | 0.040333 | 0.040333 | 0.0 | 2.64 Comm | 0.0023987 | 0.0023987 | 0.0023987 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.005374 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683 -10.025727 -10.025727 86.318823 26.905095 43.690791 188.36058 -10.025727 0 1684 -10.025727 -10.025727 86.318823 26.905095 43.690791 188.36058 -10.025727 0 Loop time of 1.52727 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 = -10.0257267818 -10.0257267818 -10.0257267818 Force two-norm initial, final = 0.533455 0.533455 Force max component initial, final = 0.49448 0.49448 Final line search alpha, max atom move = 3.85728e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4586 | 1.4586 | 1.4586 | 0.0 | 95.50 Neigh | 0.040461 | 0.040461 | 0.040461 | 0.0 | 2.65 Comm | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684 -10.023051 -10.023051 91.786137 25.105484 44.336976 205.91595 -10.023051 0 1685 -10.023051 -10.023051 91.786137 25.105484 44.336976 205.91595 -10.023051 0 Loop time of 1.52462 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 = -10.023050807 -10.023050807 -10.023050807 Force two-norm initial, final = 0.574691 0.574691 Force max component initial, final = 0.540566 0.540566 Final line search alpha, max atom move = 3.52843e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 94.45 Neigh | 0.040356 | 0.040356 | 0.040356 | 0.0 | 2.65 Comm | 0.0023587 | 0.0023587 | 0.0023587 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.04191 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685 -10.021136 -10.021136 95.673263 23.774455 44.819756 218.42558 -10.021136 0 1686 -10.021136 -10.021136 95.673263 23.774455 44.819756 218.42558 -10.021136 0 Loop time of 1.50684 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 = -10.0211356337 -10.0211356337 -10.0211356337 Force two-norm initial, final = 0.604616 0.604616 Force max component initial, final = 0.573406 0.573406 Final line search alpha, max atom move = 3.32635e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 96.54 Neigh | 0.003674 | 0.003674 | 0.003674 | 0.0 | 0.24 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686 -10.020192 -10.020192 97.654384 23.002434 45.044225 224.91649 -10.020192 0 1687 -10.020192 -10.020192 97.654384 23.002434 45.044225 224.91649 -10.020192 0 Loop time of 1.51191 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 = -10.0201917353 -10.0201917353 -10.0201917353 Force two-norm initial, final = 0.62026 0.62026 Force max component initial, final = 0.590445 0.590445 Final line search alpha, max atom move = 3.23036e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4433 | 1.4433 | 1.4433 | 0.0 | 95.46 Neigh | 0.020025 | 0.020025 | 0.020025 | 0.0 | 1.32 Comm | 0.0023386 | 0.0023386 | 0.0023386 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687 -10.020246 -10.020246 97.621636 22.933352 45.039558 224.892 -10.020246 0 1688 -10.020246 -10.020246 97.621636 22.933352 45.039558 224.892 -10.020246 0 Loop time of 1.51256 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 = -10.0202457893 -10.0202457893 -10.0202457893 Force two-norm initial, final = 0.620175 0.620175 Force max component initial, final = 0.590381 0.590381 Final line search alpha, max atom move = 3.23071e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 99.23 Neigh | 0.00372 | 0.00372 | 0.00372 | 0.0 | 0.25 Comm | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005427 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688 -10.021239 -10.021239 95.619433 23.633616 44.803951 218.42073 -10.021239 0 1689 -10.021239 -10.021239 95.619433 23.633616 44.803951 218.42073 -10.021239 0 Loop time of 1.50806 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 = -10.021238707 -10.021238707 -10.021238707 Force two-norm initial, final = 0.604548 0.604548 Force max component initial, final = 0.573393 0.573393 Final line search alpha, max atom move = 3.32643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 97.89 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.25 Comm | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689 -10.023214 -10.023214 91.700954 24.850464 44.319952 205.93245 -10.023214 0 1690 -10.023214 -10.023214 91.700954 24.850464 44.319952 205.93245 -10.023214 0 Loop time of 1.5347 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 = -10.0232141162 -10.0232141162 -10.0232141162 Force two-norm initial, final = 0.57463 0.57463 Force max component initial, final = 0.540609 0.540609 Final line search alpha, max atom move = 3.52815e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4826 | 1.4826 | 1.4826 | 0.0 | 96.60 Neigh | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 0.24 Comm | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.04603 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690 -10.025891 -10.025891 86.24443 26.636845 43.675667 188.42078 -10.025891 0 1691 -10.025891 -10.025891 86.24443 26.636845 43.675667 188.42078 -10.025891 0 Loop time of 1.53099 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 = -10.025891479 -10.025891479 -10.025891479 Force two-norm initial, final = 0.533476 0.533476 Force max component initial, final = 0.494638 0.494638 Final line search alpha, max atom move = 3.85605e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5195 | 1.5195 | 1.5195 | 0.0 | 99.25 Neigh | 0.0037858 | 0.0037858 | 0.0037858 | 0.0 | 0.25 Comm | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.00537 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691 -10.029317 -10.029317 79.441168 28.530721 42.867987 166.9248 -10.029317 0 1692 -10.029317 -10.029317 79.441168 28.530721 42.867987 166.9248 -10.029317 0 Loop time of 1.52914 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 = -10.0293166619 -10.0293166619 -10.0293166619 Force two-norm initial, final = 0.484303 0.484303 Force max component initial, final = 0.438207 0.438207 Final line search alpha, max atom move = 4.35262e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 96.86 Neigh | 0.0036709 | 0.0036709 | 0.0036709 | 0.0 | 0.24 Comm | 0.0227 | 0.0227 | 0.0227 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02164 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692 -10.032934 -10.032934 71.981162 30.568496 42.039582 143.33541 -10.032934 0 1693 -10.032934 -10.032934 71.981162 30.568496 42.039582 143.33541 -10.032934 0 Loop time of 1.53033 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 = -10.0329338252 -10.0329338252 -10.0329338252 Force two-norm initial, final = 0.432868 0.432868 Force max component initial, final = 0.376281 0.376281 Final line search alpha, max atom move = 5.06895e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 95.50 Neigh | 0.044558 | 0.044558 | 0.044558 | 0.0 | 2.91 Comm | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.02177 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693 -10.03679 -10.03679 64.111862 32.259278 41.181515 118.89479 -10.03679 0 1694 -10.03679 -10.03679 64.111862 32.259278 41.181515 118.89479 -10.03679 0 Loop time of 1.55833 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 = -10.0367904289 -10.0367904289 -10.0367904289 Force two-norm initial, final = 0.383142 0.383142 Force max component initial, final = 0.31212 0.31212 Final line search alpha, max atom move = 6.11095e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4856 | 1.4856 | 1.4856 | 0.0 | 95.33 Neigh | 0.044584 | 0.044584 | 0.044584 | 0.0 | 2.86 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.005368 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694 -10.040544 -10.040544 56.372327 33.559558 40.376314 95.18111 -10.040544 0 1695 -10.040544 -10.040544 56.372327 33.559558 40.376314 95.18111 -10.040544 0 Loop time of 1.55219 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 = -10.0405442218 -10.0405442218 -10.0405442218 Force two-norm initial, final = 0.339915 0.339915 Force max component initial, final = 0.249867 0.249867 Final line search alpha, max atom move = 7.63345e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 95.31 Neigh | 0.003751 | 0.003751 | 0.003751 | 0.0 | 0.24 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695 -10.043985 -10.043985 49.176707 34.522886 39.67322 73.334014 -10.043985 0 1696 -10.043985 -10.043985 49.176707 34.522886 39.67322 73.334014 -10.043985 0 Loop time of 1.53044 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 = -10.0439851336 -10.0439851336 -10.0439851336 Force two-norm initial, final = 0.306321 0.306321 Force max component initial, final = 0.192515 0.192515 Final line search alpha, max atom move = 9.90755e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.519 | 1.519 | 1.519 | 0.0 | 99.25 Neigh | 0.0036302 | 0.0036302 | 0.0036302 | 0.0 | 0.24 Comm | 0.0023558 | 0.0023558 | 0.0023558 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.005387 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696 -10.046947 -10.046947 42.867512 35.002885 39.244082 54.355569 -10.046947 0 1697 -10.046947 -10.046947 42.867512 35.002885 39.244082 54.355569 -10.046947 0 Loop time of 1.53398 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 = -10.0469465621 -10.0469465621 -10.0469465621 Force two-norm initial, final = 0.283704 0.283704 Force max component initial, final = 0.142693 0.142693 Final line search alpha, max atom move = 1.33668e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 97.92 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 1.57 Comm | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.005377 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697 -10.049463 -10.049463 37.585897 35.017325 38.923304 38.817062 -10.049463 0 1698 -10.049463 -10.049463 37.585897 35.017325 38.923304 38.817062 -10.049463 0 Loop time of 1.60279 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 = -10.0494634847 -10.0494634847 -10.0494634847 Force two-norm initial, final = 0.270628 0.270628 Force max component initial, final = 0.102181 0.102181 Final line search alpha, max atom move = 9.33323e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5747 | 1.5747 | 1.5747 | 0.0 | 98.25 Neigh | 0.019922 | 0.019922 | 0.019922 | 0.0 | 1.24 Comm | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.005621 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698 -10.051229 -10.051229 33.680793 34.81585 38.910496 27.316033 -10.051229 0 1699 -10.051229 -10.051229 33.680793 34.81585 38.910496 27.316033 -10.051229 0 Loop time of 1.60224 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 = -10.0512292142 -10.0512292142 -10.0512292142 Force two-norm initial, final = 0.26485 0.26485 Force max component initial, final = 0.102147 0.102147 Final line search alpha, max atom move = 9.3363e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5132 | 1.5132 | 1.5132 | 0.0 | 94.44 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 2.77 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 1699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699 -10.052468 -10.052468 31.043392 34.219653 39.11387 19.796651 -10.052468 0 1700 -10.052468 -10.052468 31.043392 34.219653 39.11387 19.796651 -10.052468 0 Loop time of 1.57893 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 = -10.0524677143 -10.0524677143 -10.0524677143 Force two-norm initial, final = 0.262742 0.262742 Force max component initial, final = 0.102681 0.102681 Final line search alpha, max atom move = 9.28776e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04633 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700 -10.052933 -10.052933 29.87061 33.499146 39.654591 16.458094 -10.052933 0 1701 -10.052933 -10.052933 29.87061 33.499146 39.654591 16.458094 -10.052933 0 Loop time of 1.57784 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 = -10.0529334775 -10.0529334775 -10.0529334775 Force two-norm initial, final = 0.262427 0.262427 Force max component initial, final = 0.1041 0.1041 Final line search alpha, max atom move = 9.16111e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5293 | 1.5293 | 1.5293 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022097 | 0.0022097 | 0.0022097 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701 -10.052912 -10.052912 29.906467 32.538783 40.458968 16.72165 -10.052912 0 1702 -10.052912 -10.052912 29.906467 32.538783 40.458968 16.72165 -10.052912 0 Loop time of 1.48751 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 = -10.0529117842 -10.0529117842 -10.0529117842 Force two-norm initial, final = 0.262442 0.262442 Force max component initial, final = 0.106212 0.106212 Final line search alpha, max atom move = 1.7958e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4475 | 1.4475 | 1.4475 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018379 | 0.018379 | 0.018379 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02158 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702 -10.052339 -10.052339 31.116343 31.493503 41.509917 20.34561 -10.052339 0 1703 -10.052339 -10.052339 31.116343 31.493503 41.509917 20.34561 -10.052339 0 Loop time of 1.50915 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 = -10.0523394855 -10.0523394855 -10.0523394855 Force two-norm initial, final = 0.263043 0.263043 Force max component initial, final = 0.108971 0.108971 Final line search alpha, max atom move = 1.75033e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5015 | 1.5015 | 1.5015 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021515 | 0.0021515 | 0.0021515 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.005389 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703 -10.051238 -10.051238 33.362615 30.434571 42.802344 26.85093 -10.051238 0 1704 -10.051238 -10.051238 33.362615 30.434571 42.802344 26.85093 -10.051238 0 Loop time of 1.51185 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 = -10.0512380311 -10.0512380311 -10.0512380311 Force two-norm initial, final = 0.265163 0.265163 Force max component initial, final = 0.112364 0.112364 Final line search alpha, max atom move = 1.69748e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5006 | 1.5006 | 1.5006 | 0.0 | 99.25 Neigh | 0.003624 | 0.003624 | 0.003624 | 0.0 | 0.24 Comm | 0.0023148 | 0.0023148 | 0.0023148 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.005293 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704 -10.049842 -10.049842 36.313144 29.163473 44.213752 35.562206 -10.049842 0 1705 -10.049842 -10.049842 36.313144 29.163473 44.213752 35.562206 -10.049842 0 Loop time of 1.53083 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 = -10.0498422992 -10.0498422992 -10.0498422992 Force two-norm initial, final = 0.269623 0.269623 Force max component initial, final = 0.116069 0.116069 Final line search alpha, max atom move = 1.64329e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 92.60 Neigh | 0.0036063 | 0.0036063 | 0.0036063 | 0.0 | 0.24 Comm | 0.063521 | 0.063521 | 0.063521 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705 -10.048248 -10.048248 39.717825 27.838498 45.752175 45.562802 -10.048248 0 1706 -10.048248 -10.048248 39.717825 27.838498 45.752175 45.562802 -10.048248 0 Loop time of 1.52974 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 = -10.0482481298 -10.0482481298 -10.0482481298 Force two-norm initial, final = 0.277162 0.277162 Force max component initial, final = 0.120108 0.120108 Final line search alpha, max atom move = 1.58803e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4815 | 1.4815 | 1.4815 | 0.0 | 96.85 Neigh | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.24 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02162 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706 -10.046631 -10.046631 43.251914 26.49697 47.230877 56.027895 -10.046631 0 1707 -10.046631 -10.046631 43.251914 26.49697 47.230877 56.027895 -10.046631 0 Loop time of 1.52844 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 = -10.0466307644 -10.0466307644 -10.0466307644 Force two-norm initial, final = 0.287493 0.287493 Force max component initial, final = 0.147083 0.147083 Final line search alpha, max atom move = 1.29678e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5007 | 1.5007 | 1.5007 | 0.0 | 98.18 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 0.24 Comm | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.02165 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707 -10.044992 -10.044992 46.71977 25.245977 48.675019 66.238314 -10.044992 0 1708 -10.044992 -10.044992 46.71977 25.245977 48.675019 66.238314 -10.044992 0 Loop time of 1.53318 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 = -10.044992343 -10.044992343 -10.044992343 Force two-norm initial, final = 0.299913 0.299913 Force max component initial, final = 0.173887 0.173887 Final line search alpha, max atom move = 1.09689e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4483 | 1.4483 | 1.4483 | 0.0 | 94.46 Neigh | 0.024161 | 0.024161 | 0.024161 | 0.0 | 1.58 Comm | 0.039005 | 0.039005 | 0.039005 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.02167 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708 -10.043544 -10.043544 49.776207 24.180235 49.964248 75.184139 -10.043544 0 1709 -10.043544 -10.043544 49.776207 24.180235 49.964248 75.184139 -10.043544 0 Loop time of 1.52879 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 = -10.043544321 -10.043544321 -10.043544321 Force two-norm initial, final = 0.312451 0.312451 Force max component initial, final = 0.197372 0.197372 Final line search alpha, max atom move = 9.66374e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 93.92 Neigh | 0.044446 | 0.044446 | 0.044446 | 0.0 | 2.91 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68462 ave 68462 max 68462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68462 Ave neighs/atom = 590.19 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 : 1709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709 -10.042409 -10.042409 52.167046 23.292434 50.984749 82.223955 -10.042409 0 1710 -10.042409 -10.042409 52.167046 23.292434 50.984749 82.223955 -10.042409 0 Loop time of 1.52939 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 = -10.0424088902 -10.0424088902 -10.0424088902 Force two-norm initial, final = 0.32326 0.32326 Force max component initial, final = 0.215852 0.215852 Final line search alpha, max atom move = 8.83636e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 99.24 Neigh | 0.003752 | 0.003752 | 0.003752 | 0.0 | 0.25 Comm | 0.0023675 | 0.0023675 | 0.0023675 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.00541 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710 -10.041717 -10.041717 53.666851 22.70476 51.580334 86.715459 -10.041717 0 1711 -10.041717 -10.041717 53.666851 22.70476 51.580334 86.715459 -10.041717 0 Loop time of 1.52986 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 = -10.0417168911 -10.0417168911 -10.0417168911 Force two-norm initial, final = 0.330485 0.330485 Force max component initial, final = 0.227643 0.227643 Final line search alpha, max atom move = 8.37867e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 99.25 Neigh | 0.0036888 | 0.0036888 | 0.0036888 | 0.0 | 0.24 Comm | 0.0023589 | 0.0023589 | 0.0023589 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.005373 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711 -10.041587 -10.041587 54.105248 22.457574 51.766287 88.091883 -10.041587 0 1712 -10.041587 -10.041587 54.105248 22.457574 51.766287 88.091883 -10.041587 0 Loop time of 1.51162 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 = -10.0415866291 -10.0415866291 -10.0415866291 Force two-norm initial, final = 0.332682 0.332682 Force max component initial, final = 0.231257 0.231257 Final line search alpha, max atom move = 8.24775e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 92.49 Neigh | 0.003721 | 0.003721 | 0.003721 | 0.0 | 0.25 Comm | 0.043246 | 0.043246 | 0.043246 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.06652 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712 -10.041943 -10.041943 53.511458 22.498422 51.495036 86.540917 -10.041943 0 1713 -10.041943 -10.041943 53.511458 22.498422 51.495036 86.540917 -10.041943 0 Loop time of 1.50753 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 = -10.041942984 -10.041942984 -10.041942984 Force two-norm initial, final = 0.329962 0.329962 Force max component initial, final = 0.227185 0.227185 Final line search alpha, max atom move = 8.39557e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 96.54 Neigh | 0.003567 | 0.003567 | 0.003567 | 0.0 | 0.24 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713 -10.042645 -10.042645 52.019887 23.074151 50.894229 82.09128 -10.042645 0 1714 -10.042645 -10.042645 52.019887 23.074151 50.894229 82.09128 -10.042645 0 Loop time of 1.52923 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 = -10.0426445016 -10.0426445016 -10.0426445016 Force two-norm initial, final = 0.322788 0.322788 Force max component initial, final = 0.215504 0.215504 Final line search alpha, max atom move = 8.85064e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4159 | 1.4159 | 1.4159 | 0.0 | 92.59 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 1.57 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Other | | 0.06657 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714 -10.043789 -10.043789 49.635025 23.911352 49.906435 75.087288 -10.043789 0 1715 -10.043789 -10.043789 49.635025 23.911352 49.906435 75.087288 -10.043789 0 Loop time of 1.52731 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 = -10.0437890135 -10.0437890135 -10.0437890135 Force two-norm initial, final = 0.312032 0.312032 Force max component initial, final = 0.197117 0.197117 Final line search alpha, max atom move = 9.67621e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4141 | 1.4141 | 1.4141 | 0.0 | 92.59 Neigh | 0.04439 | 0.04439 | 0.04439 | 0.0 | 2.91 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68486 ave 68486 max 68486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68486 Ave neighs/atom = 590.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715 -10.045211 -10.045211 46.607928 25.038867 48.670556 66.114361 -10.045211 0 1716 -10.045211 -10.045211 46.607928 25.038867 48.670556 66.114361 -10.045211 0 Loop time of 1.52771 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 = -10.0452107017 -10.0452107017 -10.0452107017 Force two-norm initial, final = 0.299535 0.299535 Force max component initial, final = 0.173562 0.173562 Final line search alpha, max atom move = 1.09894e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 97.92 Neigh | 0.023942 | 0.023942 | 0.023942 | 0.0 | 1.57 Comm | 0.0023177 | 0.0023177 | 0.0023177 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.005382 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716 -10.046826 -10.046826 43.162418 26.311954 47.237344 55.937956 -10.046826 0 1717 -10.046826 -10.046826 43.162418 26.311954 47.237344 55.937956 -10.046826 0 Loop time of 1.53145 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 = -10.046826249 -10.046826249 -10.046826249 Force two-norm initial, final = 0.287186 0.287186 Force max component initial, final = 0.146847 0.146847 Final line search alpha, max atom move = 1.29887e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 93.92 Neigh | 0.044493 | 0.044493 | 0.044493 | 0.0 | 2.91 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.005347 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717 -10.048543 -10.048543 39.553106 27.555288 45.764004 45.340026 -10.048543 0 1718 -10.048543 -10.048543 39.553106 27.555288 45.764004 45.340026 -10.048543 0 Loop time of 1.51274 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 = -10.0485425448 -10.0485425448 -10.0485425448 Force two-norm initial, final = 0.276654 0.276654 Force max component initial, final = 0.120139 0.120139 Final line search alpha, max atom move = 1.58762e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 95.75 Neigh | 0.0036061 | 0.0036061 | 0.0036061 | 0.0 | 0.24 Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.03795 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718 -10.0501 -10.0501 36.171392 28.884672 44.256517 35.372988 -10.0501 0 1719 -10.0501 -10.0501 36.171392 28.884672 44.256517 35.372988 -10.0501 0 Loop time of 1.52568 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 = -10.0501003386 -10.0501003386 -10.0501003386 Force two-norm initial, final = 0.269219 0.269219 Force max component initial, final = 0.116181 0.116181 Final line search alpha, max atom move = 1.6417e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4736 | 1.4736 | 1.4736 | 0.0 | 96.59 Neigh | 0.0036368 | 0.0036368 | 0.0036368 | 0.0 | 0.24 Comm | 0.0023243 | 0.0023243 | 0.0023243 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.04604 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035 ave 9035 max 9035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719 -10.051542 -10.051542 33.176553 30.105364 42.788817 26.635477 -10.051542 0 1720 -10.051542 -10.051542 33.176553 30.105364 42.788817 26.635477 -10.051542 0 Loop time of 1.53382 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 = -10.0515418779 -10.0515418779 -10.0515418779 Force two-norm initial, final = 0.264678 0.264678 Force max component initial, final = 0.112328 0.112328 Final line search alpha, max atom move = 1.69801e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4814 | 1.4814 | 1.4814 | 0.0 | 96.58 Neigh | 0.044444 | 0.044444 | 0.044444 | 0.0 | 2.90 Comm | 0.0024652 | 0.0024652 | 0.0024652 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005418 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720 -10.052542 -10.052542 30.993612 31.302248 41.512368 20.166219 -10.052542 0 1721 -10.052542 -10.052542 30.993612 31.302248 41.512368 20.166219 -10.052542 0 Loop time of 1.50566 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 = -10.0525423148 -10.0525423148 -10.0525423148 Force two-norm initial, final = 0.26275 0.26275 Force max component initial, final = 0.108977 0.108977 Final line search alpha, max atom move = 1.75023e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721 -10.053036 -10.053036 29.826595 32.463304 40.510099 16.506382 -10.053036 0 1722 -10.053036 -10.053036 29.826595 32.463304 40.510099 16.506382 -10.053036 0 Loop time of 1.50807 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 = -10.053035866 -10.053035866 -10.053035866 Force two-norm initial, final = 0.262324 0.262324 Force max component initial, final = 0.106346 0.106346 Final line search alpha, max atom move = 1.79353e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4842 | 1.4842 | 1.4842 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.005413 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722 -10.05305 -10.05305 29.776915 33.468225 39.654419 16.208101 -10.05305 0 1723 -10.05305 -10.05305 29.776915 33.468225 39.654419 16.208101 -10.05305 0 Loop time of 1.5557 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 = -10.053049774 -10.053049774 -10.053049774 Force two-norm initial, final = 0.262306 0.262306 Force max component initial, final = 0.1041 0.1041 Final line search alpha, max atom move = 9.16115e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.04222 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723 -10.052461 -10.052461 31.021924 34.29971 39.141746 19.624317 -10.052461 0 1724 -10.052461 -10.052461 31.021924 34.29971 39.141746 19.624317 -10.052461 0 Loop time of 1.57719 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 = -10.0524611729 -10.0524611729 -10.0524611729 Force two-norm initial, final = 0.262803 0.262803 Force max component initial, final = 0.102754 0.102754 Final line search alpha, max atom move = 9.28114e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724 -10.05133 -10.05133 33.556027 34.822097 38.841476 27.004508 -10.05133 0 1725 -10.05133 -10.05133 33.556027 34.822097 38.841476 27.004508 -10.05133 0 Loop time of 1.59372 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 = -10.0513296858 -10.0513296858 -10.0513296858 Force two-norm initial, final = 0.264651 0.264651 Force max component initial, final = 0.101966 0.101966 Final line search alpha, max atom move = 9.35289e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5452 | 1.5452 | 1.5452 | 0.0 | 96.96 Neigh | 0.040357 | 0.040357 | 0.040357 | 0.0 | 2.53 Comm | 0.002449 | 0.002449 | 0.002449 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.005615 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725 -10.049592 -10.049592 37.418973 35.011689 38.811987 38.433245 -10.049592 0 1726 -10.049592 -10.049592 37.418973 35.011689 38.811987 38.433245 -10.049592 0 Loop time of 1.60266 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 = -10.0495917835 -10.0495917835 -10.0495917835 Force two-norm initial, final = 0.270252 0.270252 Force max component initial, final = 0.101888 0.101888 Final line search alpha, max atom move = 9.36e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 95.44 Neigh | 0.044443 | 0.044443 | 0.044443 | 0.0 | 2.77 Comm | 0.022922 | 0.022922 | 0.022922 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.005622 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726 -10.047061 -10.047061 42.691954 35.00329 39.167843 53.904729 -10.047061 0 1727 -10.047061 -10.047061 42.691954 35.00329 39.167843 53.904729 -10.047061 0 Loop time of 1.52841 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 = -10.047061483 -10.047061483 -10.047061483 Force two-norm initial, final = 0.283171 0.283171 Force max component initial, final = 0.141509 0.141509 Final line search alpha, max atom move = 1.34786e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4395 | 1.4395 | 1.4395 | 0.0 | 94.18 Neigh | 0.024177 | 0.024177 | 0.024177 | 0.0 | 1.58 Comm | 0.043082 | 0.043082 | 0.043082 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.0216 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9005 ave 9005 max 9005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727 -10.044062 -10.044062 49.014401 34.565148 39.633076 72.84498 -10.044062 0 1728 -10.044062 -10.044062 49.014401 34.565148 39.633076 72.84498 -10.044062 0 Loop time of 1.52869 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 = -10.0440624841 -10.0440624841 -10.0440624841 Force two-norm initial, final = 0.30565 0.30565 Force max component initial, final = 0.191231 0.191231 Final line search alpha, max atom move = 9.97406e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 96.58 Neigh | 0.044436 | 0.044436 | 0.044436 | 0.0 | 2.91 Comm | 0.0023305 | 0.0023305 | 0.0023305 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.005414 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728 -10.045082 -10.045082 46.762731 34.04353 40.290647 65.954017 -10.045082 0 1729 -10.045082 -10.045082 46.762731 34.04353 40.290647 65.954017 -10.045082 0 Loop time of 1.52992 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 = -10.0450817666 -10.0450817666 -10.0450817666 Force two-norm initial, final = 0.296902 0.296902 Force max component initial, final = 0.173141 0.173141 Final line search alpha, max atom move = 1.10162e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 96.57 Neigh | 0.044587 | 0.044587 | 0.044587 | 0.0 | 2.91 Comm | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.005453 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729 -10.041829 -10.041829 53.421558 33.186968 41.089684 85.988023 -10.041829 0 1730 -10.041829 -10.041829 53.421558 33.186968 41.089684 85.988023 -10.041829 0 Loop time of 1.52676 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 = -10.0418293357 -10.0418293357 -10.0418293357 Force two-norm initial, final = 0.325286 0.325286 Force max component initial, final = 0.225734 0.225734 Final line search alpha, max atom move = 8.44955e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 94.17 Neigh | 0.044424 | 0.044424 | 0.044424 | 0.0 | 2.91 Comm | 0.0024076 | 0.0024076 | 0.0024076 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.04218 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730 -10.038438 -10.038438 60.506551 31.839034 41.988511 107.69211 -10.038438 0 1731 -10.038438 -10.038438 60.506551 31.839034 41.988511 107.69211 -10.038438 0 Loop time of 1.53304 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 = -10.0384375877 -10.0384375877 -10.0384375877 Force two-norm initial, final = 0.362311 0.362311 Force max component initial, final = 0.282711 0.282711 Final line search alpha, max atom move = 6.74664e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 93.94 Neigh | 0.044352 | 0.044352 | 0.044352 | 0.0 | 2.89 Comm | 0.0023587 | 0.0023587 | 0.0023587 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731 -10.034852 -10.034852 67.815259 30.255794 43.008695 130.18129 -10.034852 0 1732 -10.034852 -10.034852 67.815259 30.255794 43.008695 130.18129 -10.034852 0 Loop time of 1.51049 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 = -10.0348522679 -10.0348522679 -10.0348522679 Force two-norm initial, final = 0.405971 0.405971 Force max component initial, final = 0.341749 0.341749 Final line search alpha, max atom move = 5.58114e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 96.56 Neigh | 0.044427 | 0.044427 | 0.044427 | 0.0 | 2.94 Comm | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.005266 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732 -10.031362 -10.031362 74.861809 28.451463 44.020403 152.11356 -10.031362 0 1733 -10.031362 -10.031362 74.861809 28.451463 44.020403 152.11356 -10.031362 0 Loop time of 1.52833 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 = -10.031361745 -10.031361745 -10.031361745 Force two-norm initial, final = 0.452195 0.452195 Force max component initial, final = 0.399325 0.399325 Final line search alpha, max atom move = 4.77643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 94.18 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 2.91 Comm | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.042 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68438 ave 68438 max 68438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68438 Ave neighs/atom = 589.983 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 : 1733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733 -10.028273 -10.028273 81.14147 26.624171 44.90935 171.89089 -10.028273 0 1734 -10.028273 -10.028273 81.14147 26.624171 44.90935 171.89089 -10.028273 0 Loop time of 1.5077 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 = -10.0282732518 -10.0282732518 -10.0282732518 Force two-norm initial, final = 0.496111 0.496111 Force max component initial, final = 0.451244 0.451244 Final line search alpha, max atom move = 4.22687e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4555 | 1.4555 | 1.4555 | 0.0 | 96.54 Neigh | 0.044555 | 0.044555 | 0.044555 | 0.0 | 2.96 Comm | 0.0023017 | 0.0023017 | 0.0023017 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.005298 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734 -10.025748 -10.025748 86.277425 24.959795 45.645896 188.22658 -10.025748 0 1735 -10.025748 -10.025748 86.277425 24.959795 45.645896 188.22658 -10.025748 0 Loop time of 1.53132 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 = -10.0257477102 -10.0257477102 -10.0257477102 Force two-norm initial, final = 0.533619 0.533619 Force max component initial, final = 0.494128 0.494128 Final line search alpha, max atom move = 3.86003e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 96.86 Neigh | 0.0036891 | 0.0036891 | 0.0036891 | 0.0 | 0.24 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02162 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735 -10.024033 -10.024033 89.865173 23.665833 46.148965 199.78072 -10.024033 0 1736 -10.024033 -10.024033 89.865173 23.665833 46.148965 199.78072 -10.024033 0 Loop time of 1.52436 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 = -10.0240326767 -10.0240326767 -10.0240326767 Force two-norm initial, final = 0.560666 0.560666 Force max component initial, final = 0.52446 0.52446 Final line search alpha, max atom move = 3.63679e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 96.85 Neigh | 0.040364 | 0.040364 | 0.040364 | 0.0 | 2.65 Comm | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.005301 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736 -10.023112 -10.023112 91.759779 22.983904 46.433976 205.86146 -10.023112 0 1737 -10.023112 -10.023112 91.759779 22.983904 46.433976 205.86146 -10.023112 0 Loop time of 1.50846 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 = -10.0231115881 -10.0231115881 -10.0231115881 Force two-norm initial, final = 0.57508 0.57508 Force max component initial, final = 0.540423 0.540423 Final line search alpha, max atom move = 3.52937e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 95.44 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.24 Comm | 0.022799 | 0.022799 | 0.022799 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.04218 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737 -10.023156 -10.023156 91.746768 22.861667 46.439876 205.93876 -10.023156 0 1738 -10.023156 -10.023156 91.746768 22.861667 46.439876 205.93876 -10.023156 0 Loop time of 1.50864 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 = -10.0231560558 -10.0231560558 -10.0231560558 Force two-norm initial, final = 0.575232 0.575232 Force max component initial, final = 0.540626 0.540626 Final line search alpha, max atom move = 3.52804e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 99.24 Neigh | 0.00368 | 0.00368 | 0.00368 | 0.0 | 0.24 Comm | 0.0023286 | 0.0023286 | 0.0023286 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.00535 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738 -10.024108 -10.024108 89.869245 23.505534 46.145089 199.95711 -10.024108 0 1739 -10.024108 -10.024108 89.869245 23.505534 46.145089 199.95711 -10.024108 0 Loop time of 1.52269 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 = -10.024107552 -10.024107552 -10.024107552 Force two-norm initial, final = 0.561023 0.561023 Force max component initial, final = 0.524923 0.524923 Final line search alpha, max atom move = 3.63358e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 95.25 Neigh | 0.044445 | 0.044445 | 0.044445 | 0.0 | 2.92 Comm | 0.0022764 | 0.0022764 | 0.0022764 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.02557 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739 -10.025876 -10.025876 86.276576 24.670428 45.638389 188.52091 -10.025876 0 1740 -10.025876 -10.025876 86.276576 24.670428 45.638389 188.52091 -10.025876 0 Loop time of 1.52614 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 = -10.0258762557 -10.0258762557 -10.0258762557 Force two-norm initial, final = 0.53419 0.53419 Force max component initial, final = 0.494901 0.494901 Final line search alpha, max atom move = 3.854e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4576 | 1.4576 | 1.4576 | 0.0 | 95.51 Neigh | 0.019981 | 0.019981 | 0.019981 | 0.0 | 1.31 Comm | 0.0024028 | 0.0024028 | 0.0024028 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740 -10.028509 -10.028509 81.08853 26.268879 44.834942 172.16177 -10.028509 0 1741 -10.028509 -10.028509 81.08853 26.268879 44.834942 172.16177 -10.028509 0 Loop time of 1.54826 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 = -10.0285086415 -10.0285086415 -10.0285086415 Force two-norm initial, final = 0.496509 0.496509 Force max component initial, final = 0.451955 0.451955 Final line search alpha, max atom move = 4.22022e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4797 | 1.4797 | 1.4797 | 0.0 | 95.57 Neigh | 0.0037229 | 0.0037229 | 0.0037229 | 0.0 | 0.24 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741 -10.03155 -10.03155 74.865552 28.150776 43.948075 152.49781 -10.03155 0 1742 -10.03155 -10.03155 74.865552 28.150776 43.948075 152.49781 -10.03155 0 Loop time of 1.52129 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 = -10.0315501509 -10.0315501509 -10.0315501509 Force two-norm initial, final = 0.452807 0.452807 Force max component initial, final = 0.400334 0.400334 Final line search alpha, max atom move = 4.7644e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4937 | 1.4937 | 1.4937 | 0.0 | 98.18 Neigh | 0.0036631 | 0.0036631 | 0.0036631 | 0.0 | 0.24 Comm | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02158 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742 -10.034892 -10.034892 67.943947 30.059437 43.017511 130.75489 -10.034892 0 1743 -10.034892 -10.034892 67.943947 30.059437 43.017511 130.75489 -10.034892 0 Loop time of 1.50916 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 = -10.0348917448 -10.0348917448 -10.0348917448 Force two-norm initial, final = 0.407013 0.407013 Force max component initial, final = 0.343255 0.343255 Final line search alpha, max atom move = 5.55666e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 94.38 Neigh | 0.0036271 | 0.0036271 | 0.0036271 | 0.0 | 0.24 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.06256 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743 -10.038456 -10.038456 60.653455 31.68317 42.021211 108.25598 -10.038456 0 1744 -10.038456 -10.038456 60.653455 31.68317 42.021211 108.25598 -10.038456 0 Loop time of 1.53314 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 = -10.0384556193 -10.0384556193 -10.0384556193 Force two-norm initial, final = 0.363239 0.363239 Force max component initial, final = 0.284191 0.284191 Final line search alpha, max atom move = 6.7115e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 95.53 Neigh | 0.024055 | 0.024055 | 0.024055 | 0.0 | 1.57 Comm | 0.022665 | 0.022665 | 0.022665 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.02168 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744 -10.041952 -10.041952 53.481276 32.95312 41.021676 86.469032 -10.041952 0 1745 -10.041952 -10.041952 53.481276 32.95312 41.021676 86.469032 -10.041952 0 Loop time of 1.53389 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 = -10.0419522934 -10.0419522934 -10.0419522934 Force two-norm initial, final = 0.325759 0.325759 Force max component initial, final = 0.226996 0.226996 Final line search alpha, max atom move = 8.40255e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 94.18 Neigh | 0.040424 | 0.040424 | 0.040424 | 0.0 | 2.64 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745 -10.045059 -10.045059 46.918425 33.970128 40.246395 66.538753 -10.045059 0 1746 -10.045059 -10.045059 46.918425 33.970128 40.246395 66.538753 -10.045059 0 Loop time of 1.51277 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 = -10.0450585874 -10.0450585874 -10.0450585874 Force two-norm initial, final = 0.297509 0.297509 Force max component initial, final = 0.174676 0.174676 Final line search alpha, max atom move = 1.09194e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 99.23 Neigh | 0.0038009 | 0.0038009 | 0.0038009 | 0.0 | 0.25 Comm | 0.0023987 | 0.0023987 | 0.0023987 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.005445 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746 -10.047803 -10.047803 41.152524 34.499219 39.598537 49.359815 -10.047803 0 1747 -10.047803 -10.047803 41.152524 34.499219 39.598537 49.359815 -10.047803 0 Loop time of 1.53005 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 = -10.0478027253 -10.0478027253 -10.0478027253 Force two-norm initial, final = 0.27889 0.27889 Force max component initial, final = 0.129578 0.129578 Final line search alpha, max atom move = 1.47197e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 96.85 Neigh | 0.00372 | 0.00372 | 0.00372 | 0.0 | 0.24 Comm | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.04208 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747 -10.049915 -10.049915 36.552801 34.754782 39.280747 35.622875 -10.049915 0 1748 -10.049915 -10.049915 36.552801 34.754782 39.280747 35.622875 -10.049915 0 Loop time of 1.5825 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 = -10.0499154667 -10.0499154667 -10.0499154667 Force two-norm initial, final = 0.268858 0.268858 Force max component initial, final = 0.103119 0.103119 Final line search alpha, max atom move = 9.2483e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5095 | 1.5095 | 1.5095 | 0.0 | 95.39 Neigh | 0.0036559 | 0.0036559 | 0.0036559 | 0.0 | 0.23 Comm | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.06687 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748 -10.051515 -10.051515 33.14323 34.5859 39.109978 25.733814 -10.051515 0 1749 -10.051515 -10.051515 33.14323 34.5859 39.109978 25.733814 -10.051515 0 Loop time of 1.59865 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 = -10.051515061 -10.051515061 -10.051515061 Force two-norm initial, final = 0.264336 0.264336 Force max component initial, final = 0.102671 0.102671 Final line search alpha, max atom move = 9.28868e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 92.89 Neigh | 0.024086 | 0.024086 | 0.024086 | 0.0 | 1.51 Comm | 0.083955 | 0.083955 | 0.083955 | 0.0 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.005621 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749 -10.052466 -10.052466 31.089499 34.180986 39.248127 19.839385 -10.052466 0 1750 -10.052466 -10.052466 31.089499 34.180986 39.248127 19.839385 -10.052466 0 Loop time of 1.57868 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 = -10.0524657234 -10.0524657234 -10.0524657234 Force two-norm initial, final = 0.262848 0.262848 Force max component initial, final = 0.103033 0.103033 Final line search alpha, max atom move = 9.25599e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5707 | 1.5707 | 1.5707 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002238 | 0.002238 | 0.002238 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005666 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750 -10.052726 -10.052726 30.43431 33.615795 39.690187 17.996947 -10.052726 0 1751 -10.052726 -10.052726 30.43431 33.615795 39.690187 17.996947 -10.052726 0 Loop time of 1.55239 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 = -10.0527260644 -10.0527260644 -10.0527260644 Force two-norm initial, final = 0.262626 0.262626 Force max component initial, final = 0.104194 0.104194 Final line search alpha, max atom move = 9.15289e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5039 | 1.5039 | 1.5039 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042971 | 0.042971 | 0.042971 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.005475 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751 -10.052429 -10.052429 31.038859 32.783939 40.4221 19.910539 -10.052429 0 1752 -10.052429 -10.052429 31.038859 32.783939 40.4221 19.910539 -10.052429 0 Loop time of 1.48436 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 = -10.05242904 -10.05242904 -10.05242904 Force two-norm initial, final = 0.2629 0.2629 Force max component initial, final = 0.106115 0.106115 Final line search alpha, max atom move = 1.79743e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020494 | 0.0020494 | 0.0020494 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.06244 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752 -10.051529 -10.051529 32.8554 31.864186 41.467464 25.23455 -10.051529 0 1753 -10.051529 -10.051529 32.8554 31.864186 41.467464 25.23455 -10.051529 0 Loop time of 1.50897 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 = -10.051528878 -10.051528878 -10.051528878 Force two-norm initial, final = 0.264376 0.264376 Force max component initial, final = 0.108859 0.108859 Final line search alpha, max atom move = 1.75212e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4606 | 1.4606 | 1.4606 | 0.0 | 96.80 Neigh | 0.0037882 | 0.0037882 | 0.0037882 | 0.0 | 0.25 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.02173 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753 -10.050215 -10.050215 35.616687 30.861732 42.667384 33.320946 -10.050215 0 1754 -10.050215 -10.050215 35.616687 30.861732 42.667384 33.320946 -10.050215 0 Loop time of 1.52895 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 = -10.0502149869 -10.0502149869 -10.0502149869 Force two-norm initial, final = 0.267995 0.267995 Force max component initial, final = 0.112009 0.112009 Final line search alpha, max atom move = 1.70285e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 95.24 Neigh | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.24 Comm | 0.04318 | 0.04318 | 0.04318 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754 -10.048577 -10.048577 39.096911 29.591999 44.044024 43.654709 -10.048577 0 1755 -10.048577 -10.048577 39.096911 29.591999 44.044024 43.654709 -10.048577 0 Loop time of 1.50864 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 = -10.0485774711 -10.0485774711 -10.0485774711 Force two-norm initial, final = 0.275007 0.275007 Force max component initial, final = 0.115623 0.115623 Final line search alpha, max atom move = 1.64962e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 96.55 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.24 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 1755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755 -10.046726 -10.046726 43.029171 28.262405 45.497178 55.327929 -10.046726 0 1756 -10.046726 -10.046726 43.029171 28.262405 45.497178 55.327929 -10.046726 0 Loop time of 1.53302 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 = -10.0467258146 -10.0467258146 -10.0467258146 Force two-norm initial, final = 0.286016 0.286016 Force max component initial, final = 0.145246 0.145246 Final line search alpha, max atom move = 1.31319e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 95.52 Neigh | 0.040488 | 0.040488 | 0.040488 | 0.0 | 2.64 Comm | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756 -10.044783 -10.044783 47.119803 26.874168 46.988696 67.496545 -10.044783 0 1757 -10.044783 -10.044783 47.119803 26.874168 46.988696 67.496545 -10.044783 0 Loop time of 1.51085 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 = -10.044783126 -10.044783126 -10.044783126 Force two-norm initial, final = 0.300616 0.300616 Force max component initial, final = 0.17719 0.17719 Final line search alpha, max atom move = 1.07644e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4178 | 1.4178 | 1.4178 | 0.0 | 93.84 Neigh | 0.044503 | 0.044503 | 0.044503 | 0.0 | 2.95 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 1757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757 -10.042921 -10.042921 51.033693 25.57455 48.449935 79.076594 -10.042921 0 1758 -10.042921 -10.042921 51.033693 25.57455 48.449935 79.076594 -10.042921 0 Loop time of 1.50914 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 = -10.042921164 -10.042921164 -10.042921164 Force two-norm initial, final = 0.317122 0.317122 Force max component initial, final = 0.20759 0.20759 Final line search alpha, max atom move = 9.18806e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4772 | 1.4772 | 1.4772 | 0.0 | 97.88 Neigh | 0.0037591 | 0.0037591 | 0.0037591 | 0.0 | 0.25 Comm | 0.002322 | 0.002322 | 0.002322 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758 -10.041263 -10.041263 54.481729 24.422959 49.699414 89.322813 -10.041263 0 1759 -10.041263 -10.041263 54.481729 24.422959 49.699414 89.322813 -10.041263 0 Loop time of 1.52618 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 = -10.0412633841 -10.0412633841 -10.0412633841 Force two-norm initial, final = 0.333492 0.333492 Force max component initial, final = 0.234488 0.234488 Final line search alpha, max atom move = 8.13409e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 94.44 Neigh | 0.04044 | 0.04044 | 0.04044 | 0.0 | 2.65 Comm | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.04194 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759 -10.040079 -10.040079 57.087092 23.384167 50.622128 97.25498 -10.040079 0 1760 -10.040079 -10.040079 57.087092 23.384167 50.622128 97.25498 -10.040079 0 Loop time of 1.52772 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 = -10.0400791801 -10.0400791801 -10.0400791801 Force two-norm initial, final = 0.347033 0.347033 Force max component initial, final = 0.255311 0.255311 Final line search alpha, max atom move = 7.47067e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 94.19 Neigh | 0.040179 | 0.040179 | 0.040179 | 0.0 | 2.63 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760 -10.039273 -10.039273 58.788231 22.7709 51.221986 102.37181 -10.039273 0 1761 -10.039273 -10.039273 58.788231 22.7709 51.221986 102.37181 -10.039273 0 Loop time of 1.53279 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 = -10.0392726518 -10.0392726518 -10.0392726518 Force two-norm initial, final = 0.356228 0.356228 Force max component initial, final = 0.268744 0.268744 Final line search alpha, max atom move = 7.09727e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 91.80 Neigh | 0.040486 | 0.040486 | 0.040486 | 0.0 | 2.64 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761 -10.039125 -10.039125 59.284726 22.486126 51.392789 103.97526 -10.039125 0 1762 -10.039125 -10.039125 59.284726 22.486126 51.392789 103.97526 -10.039125 0 Loop time of 1.53259 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 = -10.0391248202 -10.0391248202 -10.0391248202 Force two-norm initial, final = 0.359071 0.359071 Force max component initial, final = 0.272953 0.272953 Final line search alpha, max atom move = 6.98782e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 95.26 Neigh | 0.044536 | 0.044536 | 0.044536 | 0.0 | 2.91 Comm | 0.0024011 | 0.0024011 | 0.0024011 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02563 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762 -10.039426 -10.039426 58.7055 22.588975 51.212524 102.315 -10.039426 0 1763 -10.039426 -10.039426 58.7055 22.588975 51.212524 102.315 -10.039426 0 Loop time of 1.52718 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 = -10.0394262901 -10.0394262901 -10.0394262901 Force two-norm initial, final = 0.355992 0.355992 Force max component initial, final = 0.268595 0.268595 Final line search alpha, max atom move = 7.10121e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4342 | 1.4342 | 1.4342 | 0.0 | 93.91 Neigh | 0.044339 | 0.044339 | 0.044339 | 0.0 | 2.90 Comm | 0.022767 | 0.022767 | 0.022767 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763 -10.04025 -10.04025 57.022709 23.190967 50.574216 97.302945 -10.04025 0 1764 -10.04025 -10.04025 57.022709 23.190967 50.574216 97.302945 -10.04025 0 Loop time of 1.52947 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 = -10.0402502158 -10.0402502158 -10.0402502158 Force two-norm initial, final = 0.346921 0.346921 Force max component initial, final = 0.255437 0.255437 Final line search alpha, max atom move = 7.46699e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 96.84 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 1.31 Comm | 0.0024137 | 0.0024137 | 0.0024137 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764 -10.041513 -10.041513 54.384298 24.07712 49.651786 89.423988 -10.041513 0 1765 -10.041513 -10.041513 54.384298 24.07712 49.651786 89.423988 -10.041513 0 Loop time of 1.52948 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 = -10.0415125021 -10.0415125021 -10.0415125021 Force two-norm initial, final = 0.333357 0.333357 Force max component initial, final = 0.234754 0.234754 Final line search alpha, max atom move = 8.12489e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 94.45 Neigh | 0.040321 | 0.040321 | 0.040321 | 0.0 | 2.64 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765 -10.043077 -10.043077 51.026689 25.312963 48.534818 79.232286 -10.043077 0 1766 -10.043077 -10.043077 51.026689 25.312963 48.534818 79.232286 -10.043077 0 Loop time of 1.52879 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 = -10.0430768275 -10.0430768275 -10.0430768275 Force two-norm initial, final = 0.317201 0.317201 Force max component initial, final = 0.207999 0.207999 Final line search alpha, max atom move = 9.17e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4033 | 1.4033 | 1.4033 | 0.0 | 91.79 Neigh | 0.040221 | 0.040221 | 0.040221 | 0.0 | 2.63 Comm | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.02035 | 0.02035 | 0.02035 | 0.0 | 1.33 Other | | 0.06252 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766 -10.044912 -10.044912 47.143888 26.641828 47.08977 67.700066 -10.044912 0 1767 -10.044912 -10.044912 47.143888 26.641828 47.08977 67.700066 -10.044912 0 Loop time of 1.53777 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 = -10.0449118928 -10.0449118928 -10.0449118928 Force two-norm initial, final = 0.300741 0.300741 Force max component initial, final = 0.177725 0.177725 Final line search alpha, max atom move = 1.0732e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4284 | 1.4284 | 1.4284 | 0.0 | 92.89 Neigh | 0.024224 | 0.024224 | 0.024224 | 0.0 | 1.58 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767 -10.046894 -10.046894 43.024536 27.96626 45.59755 55.509798 -10.046894 0 1768 -10.046894 -10.046894 43.024536 27.96626 45.59755 55.509798 -10.046894 0 Loop time of 1.52651 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 = -10.046893829 -10.046893829 -10.046893829 Force two-norm initial, final = 0.285998 0.285998 Force max component initial, final = 0.145723 0.145723 Final line search alpha, max atom move = 1.30889e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4337 | 1.4337 | 1.4337 | 0.0 | 93.92 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 2.91 Comm | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.04593 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768 -10.048791 -10.048791 39.049059 29.281597 44.105504 43.760076 -10.048791 0 1769 -10.048791 -10.048791 39.049059 29.281597 44.105504 43.760076 -10.048791 0 Loop time of 1.52312 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 = -10.0487912295 -10.0487912295 -10.0487912295 Force two-norm initial, final = 0.274793 0.274793 Force max component initial, final = 0.115785 0.115785 Final line search alpha, max atom move = 1.64732e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4343 | 1.4343 | 1.4343 | 0.0 | 94.17 Neigh | 0.040329 | 0.040329 | 0.040329 | 0.0 | 2.65 Comm | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035 ave 9035 max 9035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769 -10.05046 -10.05046 35.527371 30.513019 42.689778 33.379317 -10.05046 0 1770 -10.05046 -10.05046 35.527371 30.513019 42.689778 33.379317 -10.05046 0 Loop time of 1.53249 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 = -10.0504602788 -10.0504602788 -10.0504602788 Force two-norm initial, final = 0.267647 0.267647 Force max component initial, final = 0.112068 0.112068 Final line search alpha, max atom move = 1.70195e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4677 | 1.4677 | 1.4677 | 0.0 | 95.77 Neigh | 0.019967 | 0.019967 | 0.019967 | 0.0 | 1.30 Comm | 0.022923 | 0.022923 | 0.022923 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.02183 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770 -10.051652 -10.051652 32.833509 31.718501 41.526966 25.255059 -10.051652 0 1771 -10.051652 -10.051652 32.833509 31.718501 41.526966 25.255059 -10.051652 0 Loop time of 1.5276 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 = -10.0516521568 -10.0516521568 -10.0516521568 Force two-norm initial, final = 0.264219 0.264219 Force max component initial, final = 0.109016 0.109016 Final line search alpha, max atom move = 1.74961e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 94.46 Neigh | 0.044349 | 0.044349 | 0.044349 | 0.0 | 2.90 Comm | 0.018628 | 0.018628 | 0.018628 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.02159 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68574 ave 68574 max 68574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68574 Ave neighs/atom = 591.155 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 : 1771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771 -10.052495 -10.052495 31.028586 32.702559 40.519132 19.864068 -10.052495 0 1772 -10.052495 -10.052495 31.028586 32.702559 40.519132 19.864068 -10.052495 0 Loop time of 1.48843 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 = -10.0524948205 -10.0524948205 -10.0524948205 Force two-norm initial, final = 0.262846 0.262846 Force max component initial, final = 0.10637 0.10637 Final line search alpha, max atom move = 1.79313e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4239 | 1.4239 | 1.4239 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020754 | 0.0020754 | 0.0020754 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.06243 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772 -10.052717 -10.052717 30.444131 33.637273 39.782352 17.912766 -10.052717 0 1773 -10.052717 -10.052717 30.444131 33.637273 39.782352 17.912766 -10.052717 0 Loop time of 1.55877 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 = -10.052716763 -10.052716763 -10.052716763 Force two-norm initial, final = 0.2627 0.2627 Force max component initial, final = 0.104436 0.104436 Final line search alpha, max atom move = 9.13169e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5103 | 1.5103 | 1.5103 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042975 | 0.042975 | 0.042975 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.005462 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773 -10.052417 -10.052417 31.089642 34.231567 39.365969 19.671388 -10.052417 0 1774 -10.052417 -10.052417 31.089642 34.231567 39.365969 19.671388 -10.052417 0 Loop time of 1.5781 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 = -10.0524165913 -10.0524165913 -10.0524165913 Force two-norm initial, final = 0.26299 0.26299 Force max component initial, final = 0.103343 0.103343 Final line search alpha, max atom move = 9.22828e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022623 | 0.022623 | 0.022623 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774 -10.051518 -10.051518 33.063035 34.60834 39.209291 25.371474 -10.051518 0 1775 -10.051518 -10.051518 33.063035 34.60834 39.209291 25.371474 -10.051518 0 Loop time of 1.60189 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 = -10.0515179045 -10.0515179045 -10.0515179045 Force two-norm initial, final = 0.26435 0.26435 Force max component initial, final = 0.102931 0.102931 Final line search alpha, max atom move = 9.26515e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5535 | 1.5535 | 1.5535 | 0.0 | 96.98 Neigh | 0.019922 | 0.019922 | 0.019922 | 0.0 | 1.24 Comm | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775 -10.050059 -10.050059 36.326357 34.747452 39.190734 35.040887 -10.050059 0 1776 -10.050059 -10.050059 36.326357 34.747452 39.190734 35.040887 -10.050059 0 Loop time of 1.60274 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 = -10.0500589234 -10.0500589234 -10.0500589234 Force two-norm initial, final = 0.268428 0.268428 Force max component initial, final = 0.102883 0.102883 Final line search alpha, max atom move = 9.26954e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5911 | 1.5911 | 1.5911 | 0.0 | 99.27 Neigh | 0.003531 | 0.003531 | 0.003531 | 0.0 | 0.22 Comm | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Other | | 0.005638 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776 -10.047915 -10.047915 40.914801 34.526414 39.564368 48.653619 -10.047915 0 1777 -10.047915 -10.047915 40.914801 34.526414 39.564368 48.653619 -10.047915 0 Loop time of 1.51051 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 = -10.0479148949 -10.0479148949 -10.0479148949 Force two-norm initial, final = 0.278258 0.278258 Force max component initial, final = 0.127724 0.127724 Final line search alpha, max atom move = 1.49333e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 95.21 Neigh | 0.0035989 | 0.0035989 | 0.0035989 | 0.0 | 0.24 Comm | 0.022664 | 0.022664 | 0.022664 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04598 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9005 ave 9005 max 9005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777 -10.045114 -10.045114 46.695414 34.051741 40.282917 65.751585 -10.045114 0 1778 -10.045114 -10.045114 46.695414 34.051741 40.282917 65.751585 -10.045114 0 Loop time of 1.51115 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 = -10.0451137688 -10.0451137688 -10.0451137688 Force two-norm initial, final = 0.296652 0.296652 Force max component initial, final = 0.172609 0.172609 Final line search alpha, max atom move = 1.10501e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 95.19 Neigh | 0.044641 | 0.044641 | 0.044641 | 0.0 | 2.95 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.005329 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778 -10.046234 -10.046234 44.325744 33.491494 40.795889 58.68985 -10.046234 0 1779 -10.046234 -10.046234 44.325744 33.491494 40.795889 58.68985 -10.046234 0 Loop time of 1.53288 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 = -10.0462337063 -10.0462337063 -10.0462337063 Force two-norm initial, final = 0.288488 0.288488 Force max component initial, final = 0.154071 0.154071 Final line search alpha, max atom move = 1.23797e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 93.92 Neigh | 0.0037119 | 0.0037119 | 0.0037119 | 0.0 | 0.24 Comm | 0.0024374 | 0.0024374 | 0.0024374 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.08694 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779 -10.043312 -10.043312 50.331368 32.614707 41.672213 76.707183 -10.043312 0 1780 -10.043312 -10.043312 50.331368 32.614707 41.672213 76.707183 -10.043312 0 Loop time of 1.51075 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 = -10.0433119705 -10.0433119705 -10.0433119705 Force two-norm initial, final = 0.311482 0.311482 Force max component initial, final = 0.20137 0.20137 Final line search alpha, max atom move = 9.47187e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4423 | 1.4423 | 1.4423 | 0.0 | 95.47 Neigh | 0.0036342 | 0.0036342 | 0.0036342 | 0.0 | 0.24 Comm | 0.022759 | 0.022759 | 0.022759 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.04197 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780 -10.040211 -10.040211 56.805748 31.285851 42.72403 96.407363 -10.040211 0 1781 -10.040211 -10.040211 56.805748 31.285851 42.72403 96.407363 -10.040211 0 Loop time of 1.53166 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 = -10.0402108966 -10.0402108966 -10.0402108966 Force two-norm initial, final = 0.342535 0.342535 Force max component initial, final = 0.253086 0.253086 Final line search alpha, max atom move = 7.53636e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 95.27 Neigh | 0.04442 | 0.04442 | 0.04442 | 0.0 | 2.90 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.005295 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781 -10.036906 -10.036906 63.533752 29.758708 43.896296 116.94625 -10.036906 0 1782 -10.036906 -10.036906 63.533752 29.758708 43.896296 116.94625 -10.036906 0 Loop time of 1.50494 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 = -10.0369060371 -10.0369060371 -10.0369060371 Force two-norm initial, final = 0.380109 0.380109 Force max component initial, final = 0.307005 0.307005 Final line search alpha, max atom move = 6.21277e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 97.88 Neigh | 0.0037038 | 0.0037038 | 0.0037038 | 0.0 | 0.25 Comm | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782 -10.033734 -10.033734 70.004519 28.061667 44.984864 136.96703 -10.033734 0 1783 -10.033734 -10.033734 70.004519 28.061667 44.984864 136.96703 -10.033734 0 Loop time of 1.49937 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 = -10.0337344708 -10.0337344708 -10.0337344708 Force two-norm initial, final = 0.42037 0.42037 Force max component initial, final = 0.359563 0.359563 Final line search alpha, max atom move = 5.30464e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4473 | 1.4473 | 1.4473 | 0.0 | 96.53 Neigh | 0.0037012 | 0.0037012 | 0.0037012 | 0.0 | 0.25 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02566 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783 -10.030919 -10.030919 75.790946 26.289638 45.980832 155.10237 -10.030919 0 1784 -10.030919 -10.030919 75.790946 26.289638 45.980832 155.10237 -10.030919 0 Loop time of 1.52591 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 = -10.0309188719 -10.0309188719 -10.0309188719 Force two-norm initial, final = 0.45917 0.45917 Force max component initial, final = 0.407171 0.407171 Final line search alpha, max atom move = 4.68439e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 93.91 Neigh | 0.044394 | 0.044394 | 0.044394 | 0.0 | 2.91 Comm | 0.0023828 | 0.0023828 | 0.0023828 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784 -10.028618 -10.028618 80.531152 24.759691 46.791993 170.04177 -10.028618 0 1785 -10.028618 -10.028618 80.531152 24.759691 46.791993 170.04177 -10.028618 0 Loop time of 1.5247 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 = -10.0286176053 -10.0286176053 -10.0286176053 Force two-norm initial, final = 0.492443 0.492443 Force max component initial, final = 0.44639 0.44639 Final line search alpha, max atom move = 4.27283e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4726 | 1.4726 | 1.4726 | 0.0 | 96.58 Neigh | 0.044382 | 0.044382 | 0.044382 | 0.0 | 2.91 Comm | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.00537 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785 -10.026978 -10.026978 83.908281 23.556035 47.398752 180.77006 -10.026978 0 1786 -10.026978 -10.026978 83.908281 23.556035 47.398752 180.77006 -10.026978 0 Loop time of 1.51148 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 = -10.0269779809 -10.0269779809 -10.0269779809 Force two-norm initial, final = 0.516938 0.516938 Force max component initial, final = 0.474553 0.474553 Final line search alpha, max atom move = 4.01925e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 96.83 Neigh | 0.0036058 | 0.0036058 | 0.0036058 | 0.0 | 0.24 Comm | 0.018638 | 0.018638 | 0.018638 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02569 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786 -10.026122 -10.026122 85.679838 22.909202 47.71291 186.4174 -10.026122 0 1787 -10.026122 -10.026122 85.679838 22.909202 47.71291 186.4174 -10.026122 0 Loop time of 1.52964 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 = -10.0261222266 -10.0261222266 -10.0261222266 Force two-norm initial, final = 0.530003 0.530003 Force max component initial, final = 0.489379 0.489379 Final line search alpha, max atom move = 3.89749e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4773 | 1.4773 | 1.4773 | 0.0 | 96.58 Neigh | 0.0038311 | 0.0038311 | 0.0038311 | 0.0 | 0.25 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787 -10.026178 -10.026178 85.668641 22.772723 47.716309 186.51689 -10.026178 0 1788 -10.026178 -10.026178 85.668641 22.772723 47.716309 186.51689 -10.026178 0 Loop time of 1.53485 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 = -10.026178211 -10.026178211 -10.026178211 Force two-norm initial, final = 0.530191 0.530191 Force max component initial, final = 0.48964 0.48964 Final line search alpha, max atom move = 3.89541e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4006 | 1.4006 | 1.4006 | 0.0 | 91.25 Neigh | 0.0038161 | 0.0038161 | 0.0038161 | 0.0 | 0.25 Comm | 0.10447 | 0.10447 | 0.10447 | 0.0 | 6.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.02591 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788 -10.027029 -10.027029 83.961546 23.379009 47.397444 181.10819 -10.027029 0 1789 -10.027029 -10.027029 83.961546 23.379009 47.397444 181.10819 -10.027029 0 Loop time of 1.53355 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 = -10.0270289548 -10.0270289548 -10.0270289548 Force two-norm initial, final = 0.517649 0.517649 Force max component initial, final = 0.475441 0.475441 Final line search alpha, max atom move = 4.01175e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 97.92 Neigh | 0.0037322 | 0.0037322 | 0.0037322 | 0.0 | 0.24 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.005372 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789 -10.028748 -10.028748 80.578112 24.450025 46.790172 170.49414 -10.028748 0 1790 -10.028748 -10.028748 80.578112 24.450025 46.790172 170.49414 -10.028748 0 Loop time of 1.52916 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 = -10.0287478839 -10.0287478839 -10.0287478839 Force two-norm initial, final = 0.493327 0.493327 Force max component initial, final = 0.447577 0.447577 Final line search alpha, max atom move = 4.2615e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 96.58 Neigh | 0.024217 | 0.024217 | 0.024217 | 0.0 | 1.58 Comm | 0.0023203 | 0.0023203 | 0.0023203 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02564 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790 -10.031075 -10.031075 75.861997 25.945933 45.945749 155.69431 -10.031075 0 1791 -10.031075 -10.031075 75.861997 25.945933 45.945749 155.69431 -10.031075 0 Loop time of 1.53343 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 = -10.0310751833 -10.0310751833 -10.0310751833 Force two-norm initial, final = 0.460265 0.460265 Force max component initial, final = 0.408725 0.408725 Final line search alpha, max atom move = 4.66658e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 95.52 Neigh | 0.024165 | 0.024165 | 0.024165 | 0.0 | 1.58 Comm | 0.0023718 | 0.0023718 | 0.0023718 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04204 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791 -10.033846 -10.033846 70.140771 27.719853 44.96872 137.73374 -10.033846 0 1792 -10.033846 -10.033846 70.140771 27.719853 44.96872 137.73374 -10.033846 0 Loop time of 1.53226 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 = -10.0338459525 -10.0338459525 -10.0338459525 Force two-norm initial, final = 0.421753 0.421753 Force max component initial, final = 0.361575 0.361575 Final line search alpha, max atom move = 5.27511e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 91.79 Neigh | 0.040552 | 0.040552 | 0.040552 | 0.0 | 2.65 Comm | 0.0023193 | 0.0023193 | 0.0023193 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.08285 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792 -10.036965 -10.036965 63.726436 29.485939 43.87865 117.81472 -10.036965 0 1793 -10.036965 -10.036965 63.726436 29.485939 43.87865 117.81472 -10.036965 0 Loop time of 1.55165 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 = -10.0369652641 -10.0369652641 -10.0369652641 Force two-norm initial, final = 0.381575 0.381575 Force max component initial, final = 0.309284 0.309284 Final line search alpha, max atom move = 6.16697e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4994 | 1.4994 | 1.4994 | 0.0 | 96.63 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.24 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020463 | 0.020463 | 0.020463 | 0.0 | 1.32 Other | | 0.005321 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793 -10.040249 -10.040249 57.016327 31.017549 42.731378 97.300053 -10.040249 0 1794 -10.040249 -10.040249 57.016327 31.017549 42.731378 97.300053 -10.040249 0 Loop time of 1.53486 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 = -10.0402490085 -10.0402490085 -10.0402490085 Force two-norm initial, final = 0.343848 0.343848 Force max component initial, final = 0.25543 0.25543 Final line search alpha, max atom move = 7.46721e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4255 | 1.4255 | 1.4255 | 0.0 | 92.88 Neigh | 0.024124 | 0.024124 | 0.024124 | 0.0 | 1.57 Comm | 0.0022879 | 0.0022879 | 0.0022879 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.08289 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68478 ave 68478 max 68478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68478 Ave neighs/atom = 590.328 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 : 1794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794 -10.043361 -10.043361 50.521325 32.358034 41.671494 77.534448 -10.043361 0 1795 -10.043361 -10.043361 50.521325 32.358034 41.671494 77.534448 -10.043361 0 Loop time of 1.53456 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 = -10.0433609664 -10.0433609664 -10.0433609664 Force two-norm initial, final = 0.312418 0.312418 Force max component initial, final = 0.203542 0.203542 Final line search alpha, max atom move = 9.37081e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4617 | 1.4617 | 1.4617 | 0.0 | 95.25 Neigh | 0.044574 | 0.044574 | 0.044574 | 0.0 | 2.90 Comm | 0.0023923 | 0.0023923 | 0.0023923 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795 -10.046223 -10.046223 44.536445 33.371348 40.715219 59.522768 -10.046223 0 1796 -10.046223 -10.046223 44.536445 33.371348 40.715219 59.522768 -10.046223 0 Loop time of 1.53393 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 = -10.0462227564 -10.0462227564 -10.0462227564 Force two-norm initial, final = 0.289198 0.289198 Force max component initial, final = 0.156258 0.156258 Final line search alpha, max atom move = 1.22064e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 91.79 Neigh | 0.040491 | 0.040491 | 0.040491 | 0.0 | 2.64 Comm | 0.043294 | 0.043294 | 0.043294 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04212 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796 -10.048612 -10.048612 39.433798 34.030371 40.007351 44.263673 -10.048612 0 1797 -10.048612 -10.048612 39.433798 34.030371 40.007351 44.263673 -10.048612 0 Loop time of 1.52699 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 = -10.0486116804 -10.0486116804 -10.0486116804 Force two-norm initial, final = 0.274668 0.274668 Force max component initial, final = 0.1162 0.1162 Final line search alpha, max atom move = 1.64144e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4586 | 1.4586 | 1.4586 | 0.0 | 95.52 Neigh | 0.0036418 | 0.0036418 | 0.0036418 | 0.0 | 0.24 Comm | 0.022743 | 0.022743 | 0.022743 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.04195 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797 -10.050437 -10.050437 35.442518 34.449366 39.514445 32.363743 -10.050437 0 1798 -10.050437 -10.050437 35.442518 34.449366 39.514445 32.363743 -10.050437 0 Loop time of 1.62399 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 = -10.0504374558 -10.0504374558 -10.0504374558 Force two-norm initial, final = 0.267159 0.267159 Force max component initial, final = 0.103732 0.103732 Final line search alpha, max atom move = 9.1936e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5306 | 1.5306 | 1.5306 | 0.0 | 94.25 Neigh | 0.044398 | 0.044398 | 0.044398 | 0.0 | 2.73 Comm | 0.043175 | 0.043175 | 0.043175 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.005765 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798 -10.051731 -10.051731 32.651721 34.470389 39.288679 24.196096 -10.051731 0 1799 -10.051731 -10.051731 32.651721 34.470389 39.288679 24.196096 -10.051731 0 Loop time of 1.58186 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 = -10.0517311149 -10.0517311149 -10.0517311149 Force two-norm initial, final = 0.263999 0.263999 Force max component initial, final = 0.10314 0.10314 Final line search alpha, max atom move = 9.24643e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5293 | 1.5293 | 1.5293 | 0.0 | 96.68 Neigh | 0.0036991 | 0.0036991 | 0.0036991 | 0.0 | 0.23 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 1799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799 -10.052431 -10.052431 31.171293 34.175572 39.342841 19.995467 -10.052431 0 1800 -10.052431 -10.052431 31.171293 34.175572 39.342841 19.995467 -10.052431 0 Loop time of 1.5571 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 = -10.0524307354 -10.0524307354 -10.0524307354 Force two-norm initial, final = 0.262972 0.262972 Force max component initial, final = 0.103282 0.103282 Final line search alpha, max atom move = 9.2337e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5085 | 1.5085 | 1.5085 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021868 | 0.0021868 | 0.0021868 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800 -10.052472 -10.052472 31.062566 33.740901 39.707837 19.738961 -10.052472 0 1801 -10.052472 -10.052472 31.062566 33.740901 39.707837 19.738961 -10.052472 0 Loop time of 1.5789 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 = -10.0524721849 -10.0524721849 -10.0524721849 Force two-norm initial, final = 0.262919 0.262919 Force max component initial, final = 0.10424 0.10424 Final line search alpha, max atom move = 9.14883e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5302 | 1.5302 | 1.5302 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042908 | 0.042908 | 0.042908 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.005676 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801 -10.051865 -10.051865 32.281584 33.114363 40.371949 23.35844 -10.051865 0 1802 -10.051865 -10.051865 32.281584 33.114363 40.371949 23.35844 -10.051865 0 Loop time of 1.59768 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 = -10.0518654203 -10.0518654203 -10.0518654203 Force two-norm initial, final = 0.263749 0.263749 Force max component initial, final = 0.105983 0.105983 Final line search alpha, max atom move = 8.99833e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5087 | 1.5087 | 1.5087 | 0.0 | 94.43 Neigh | 0.024022 | 0.024022 | 0.024022 | 0.0 | 1.50 Comm | 0.043142 | 0.043142 | 0.043142 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 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 : 1802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802 -10.05078 -10.05078 34.61675 32.246029 41.272636 30.331587 -10.05078 0 1803 -10.05078 -10.05078 34.61675 32.246029 41.272636 30.331587 -10.05078 0 Loop time of 1.5304 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 = -10.0507798185 -10.0507798185 -10.0507798185 Force two-norm initial, final = 0.266227 0.266227 Force max component initial, final = 0.108348 0.108348 Final line search alpha, max atom move = 1.76039e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 97.91 Neigh | 0.0036948 | 0.0036948 | 0.0036948 | 0.0 | 0.24 Comm | 0.0024097 | 0.0024097 | 0.0024097 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 1803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803 -10.049098 -10.049098 38.032379 31.315315 42.4576 40.324221 -10.049098 0 1804 -10.049098 -10.049098 38.032379 31.315315 42.4576 40.324221 -10.049098 0 Loop time of 1.60344 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 = -10.0490983722 -10.0490983722 -10.0490983722 Force two-norm initial, final = 0.272227 0.272227 Force max component initial, final = 0.111459 0.111459 Final line search alpha, max atom move = 8.5563e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.514 | 1.514 | 1.514 | 0.0 | 94.43 Neigh | 0.044454 | 0.044454 | 0.044454 | 0.0 | 2.77 Comm | 0.002511 | 0.002511 | 0.002511 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020458 | 0.020458 | 0.020458 | 0.0 | 1.28 Other | | 0.02196 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804 -10.04724 -10.04724 42.047944 30.07626 43.742216 52.325357 -10.04724 0 1805 -10.04724 -10.04724 42.047944 30.07626 43.742216 52.325357 -10.04724 0 Loop time of 1.52867 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 = -10.0472399222 -10.0472399222 -10.0472399222 Force two-norm initial, final = 0.282409 0.282409 Force max component initial, final = 0.137363 0.137363 Final line search alpha, max atom move = 1.38854e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.456 | 1.456 | 1.456 | 0.0 | 95.25 Neigh | 0.044359 | 0.044359 | 0.044359 | 0.0 | 2.90 Comm | 0.0024273 | 0.0024273 | 0.0024273 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805 -10.045053 -10.045053 46.588503 28.739955 45.175047 65.850507 -10.045053 0 1806 -10.045053 -10.045053 46.588503 28.739955 45.175047 65.850507 -10.045053 0 Loop time of 1.52811 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 = -10.045052886 -10.045052886 -10.045052886 Force two-norm initial, final = 0.297824 0.297824 Force max component initial, final = 0.172869 0.172869 Final line search alpha, max atom move = 1.10335e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 95.77 Neigh | 0.040522 | 0.040522 | 0.040522 | 0.0 | 2.65 Comm | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02164 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806 -10.042788 -10.042788 51.254223 27.348307 46.681397 79.732965 -10.042788 0 1807 -10.042788 -10.042788 51.254223 27.348307 46.681397 79.732965 -10.042788 0 Loop time of 1.53167 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 = -10.0427875146 -10.0427875146 -10.0427875146 Force two-norm initial, final = 0.317286 0.317286 Force max component initial, final = 0.209313 0.209313 Final line search alpha, max atom move = 9.11242e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4797 | 1.4797 | 1.4797 | 0.0 | 96.61 Neigh | 0.044388 | 0.044388 | 0.044388 | 0.0 | 2.90 Comm | 0.0022807 | 0.0022807 | 0.0022807 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.005229 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807 -10.040704 -10.040704 55.631429 25.912076 48.047691 92.934519 -10.040704 0 1808 -10.040704 -10.040704 55.631429 25.912076 48.047691 92.934519 -10.040704 0 Loop time of 1.51109 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 = -10.0407041511 -10.0407041511 -10.0407041511 Force two-norm initial, final = 0.338501 0.338501 Force max component initial, final = 0.243969 0.243969 Final line search alpha, max atom move = 7.81798e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 96.56 Neigh | 0.0036991 | 0.0036991 | 0.0036991 | 0.0 | 0.24 Comm | 0.0022492 | 0.0022492 | 0.0022492 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.04597 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808 -10.03886 -10.03886 59.469305 24.659998 49.231984 104.51593 -10.03886 0 1809 -10.03886 -10.03886 59.469305 24.659998 49.231984 104.51593 -10.03886 0 Loop time of 1.52731 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 = -10.0388604268 -10.0388604268 -10.0388604268 Force two-norm initial, final = 0.359009 0.359009 Force max component initial, final = 0.274373 0.274373 Final line search alpha, max atom move = 6.95167e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 91.24 Neigh | 0.044416 | 0.044416 | 0.044416 | 0.0 | 2.91 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.06651 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809 -10.037517 -10.037517 62.386366 23.542276 50.133664 113.48316 -10.037517 0 1810 -10.037517 -10.037517 62.386366 23.542276 50.133664 113.48316 -10.037517 0 Loop time of 1.52631 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 = -10.0375169363 -10.0375169363 -10.0375169363 Force two-norm initial, final = 0.375819 0.375819 Force max component initial, final = 0.297913 0.297913 Final line search alpha, max atom move = 6.40236e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4131 | 1.4131 | 1.4131 | 0.0 | 92.58 Neigh | 0.044401 | 0.044401 | 0.044401 | 0.0 | 2.91 Comm | 0.043047 | 0.043047 | 0.043047 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810 -10.036627 -10.036627 64.274052 22.858121 50.709387 119.25465 -10.036627 0 1811 -10.036627 -10.036627 64.274052 22.858121 50.709387 119.25465 -10.036627 0 Loop time of 1.52434 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 = -10.03662691 -10.03662691 -10.03662691 Force two-norm initial, final = 0.387076 0.387076 Force max component initial, final = 0.313064 0.313064 Final line search alpha, max atom move = 6.09251e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4146 | 1.4146 | 1.4146 | 0.0 | 92.80 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 0.25 Comm | 0.063641 | 0.063641 | 0.063641 | 0.0 | 4.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.04224 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811 -10.036301 -10.036301 64.955223 22.58012 50.980491 121.30506 -10.036301 0 1812 -10.036301 -10.036301 64.955223 22.58012 50.980491 121.30506 -10.036301 0 Loop time of 1.5057 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 = -10.0363008356 -10.0363008356 -10.0363008356 Force two-norm initial, final = 0.391189 0.391189 Force max component initial, final = 0.318447 0.318447 Final line search alpha, max atom move = 5.98953e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.417 | 1.417 | 1.417 | 0.0 | 94.11 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 0.24 Comm | 0.059404 | 0.059404 | 0.059404 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Other | | 0.02559 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812 -10.036726 -10.036726 64.253949 22.664863 50.778419 119.31856 -10.036726 0 1813 -10.036726 -10.036726 64.253949 22.664863 50.778419 119.31856 -10.036726 0 Loop time of 1.51194 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 = -10.0367257865 -10.0367257865 -10.0367257865 Force two-norm initial, final = 0.387147 0.387147 Force max component initial, final = 0.313232 0.313232 Final line search alpha, max atom move = 6.08925e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 94.13 Neigh | 0.044317 | 0.044317 | 0.044317 | 0.0 | 2.93 Comm | 0.0023367 | 0.0023367 | 0.0023367 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.04204 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813 -10.037598 -10.037598 62.430509 23.338603 50.216754 113.73617 -10.037598 0 1814 -10.037598 -10.037598 62.430509 23.338603 50.216754 113.73617 -10.037598 0 Loop time of 1.5123 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 = -10.0375983934 -10.0375983934 -10.0375983934 Force two-norm initial, final = 0.376236 0.376236 Force max component initial, final = 0.298577 0.298577 Final line search alpha, max atom move = 6.38812e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.448 | 1.448 | 1.448 | 0.0 | 95.75 Neigh | 0.0036001 | 0.0036001 | 0.0036001 | 0.0 | 0.24 Comm | 0.022767 | 0.022767 | 0.022767 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.03787 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814 -10.039028 -10.039028 59.490595 24.307072 49.276229 104.88848 -10.039028 0 1815 -10.039028 -10.039028 59.490595 24.307072 49.276229 104.88848 -10.039028 0 Loop time of 1.53253 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 = -10.0390281766 -10.0390281766 -10.0390281766 Force two-norm initial, final = 0.359486 0.359486 Force max component initial, final = 0.275351 0.275351 Final line search alpha, max atom move = 6.92698e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 95.25 Neigh | 0.024094 | 0.024094 | 0.024094 | 0.0 | 1.57 Comm | 0.043192 | 0.043192 | 0.043192 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.00541 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815 -10.040768 -10.040768 55.763399 25.661819 48.158517 93.46986 -10.040768 0 1816 -10.040768 -10.040768 55.763399 25.661819 48.158517 93.46986 -10.040768 0 Loop time of 1.51166 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 = -10.040768145 -10.040768145 -10.040768145 Force two-norm initial, final = 0.339293 0.339293 Force max component initial, final = 0.245375 0.245375 Final line search alpha, max atom move = 7.7732e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4271 | 1.4271 | 1.4271 | 0.0 | 94.41 Neigh | 0.040236 | 0.040236 | 0.040236 | 0.0 | 2.66 Comm | 0.039025 | 0.039025 | 0.039025 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.005227 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816 -10.042858 -10.042858 51.399298 27.077722 46.801571 80.318603 -10.042858 0 1817 -10.042858 -10.042858 51.399298 27.077722 46.801571 80.318603 -10.042858 0 Loop time of 1.51412 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 = -10.0428582028 -10.0428582028 -10.0428582028 Force two-norm initial, final = 0.318024 0.318024 Force max component initial, final = 0.21085 0.21085 Final line search alpha, max atom move = 9.04598e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 95.19 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.25 Comm | 0.0023327 | 0.0023327 | 0.0023327 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.06667 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817 -10.045161 -10.045161 46.708844 28.408176 45.293713 66.424643 -10.045161 0 1818 -10.045161 -10.045161 46.708844 28.408176 45.293713 66.424643 -10.045161 0 Loop time of 1.5289 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 = -10.0451607942 -10.0451607942 -10.0451607942 Force two-norm initial, final = 0.298336 0.298336 Force max component initial, final = 0.174376 0.174376 Final line search alpha, max atom move = 1.09381e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 93.91 Neigh | 0.0037031 | 0.0037031 | 0.0037031 | 0.0 | 0.24 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.06656 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818 -10.047337 -10.047337 42.165534 29.749708 43.860934 52.885961 -10.047337 0 1819 -10.047337 -10.047337 42.165534 29.749708 43.860934 52.885961 -10.047337 0 Loop time of 1.52875 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 = -10.0473369057 -10.0473369057 -10.0473369057 Force two-norm initial, final = 0.282738 0.282738 Force max component initial, final = 0.138835 0.138835 Final line search alpha, max atom move = 1.37382e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4357 | 1.4357 | 1.4357 | 0.0 | 93.91 Neigh | 0.024016 | 0.024016 | 0.024016 | 0.0 | 1.57 Comm | 0.043113 | 0.043113 | 0.043113 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9035 ave 9035 max 9035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819 -10.049252 -10.049252 38.081852 30.984713 42.522678 40.738164 -10.049252 0 1820 -10.049252 -10.049252 38.081852 30.984713 42.522678 40.738164 -10.049252 0 Loop time of 1.60252 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 = -10.0492520574 -10.0492520574 -10.0492520574 Force two-norm initial, final = 0.272204 0.272204 Force max component initial, final = 0.11163 0.11163 Final line search alpha, max atom move = 8.54321e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5336 | 1.5336 | 1.5336 | 0.0 | 95.70 Neigh | 0.040427 | 0.040427 | 0.040427 | 0.0 | 2.52 Comm | 0.0024462 | 0.0024462 | 0.0024462 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02603 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820 -10.050791 -10.050791 34.737288 32.08396 41.426076 30.701827 -10.050791 0 1821 -10.050791 -10.050791 34.737288 32.08396 41.426076 30.701827 -10.050791 0 Loop time of 1.50777 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 = -10.0507914523 -10.0507914523 -10.0507914523 Force two-norm initial, final = 0.266334 0.266334 Force max component initial, final = 0.108751 0.108751 Final line search alpha, max atom move = 1.75387e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 94.10 Neigh | 0.04036 | 0.04036 | 0.04036 | 0.0 | 2.68 Comm | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821 -10.05188 -10.05188 32.352807 32.984276 40.493547 23.580598 -10.05188 0 1822 -10.05188 -10.05188 32.352807 32.984276 40.493547 23.580598 -10.05188 0 Loop time of 1.53247 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 = -10.0518799334 -10.0518799334 -10.0518799334 Force two-norm initial, final = 0.263762 0.263762 Force max component initial, final = 0.106303 0.106303 Final line search alpha, max atom move = 1.79426e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5006 | 1.5006 | 1.5006 | 0.0 | 97.92 Neigh | 0.0035858 | 0.0035858 | 0.0035858 | 0.0 | 0.23 Comm | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822 -10.052366 -10.052366 31.171464 33.797239 39.848655 19.868498 -10.052366 0 1823 -10.052366 -10.052366 31.171464 33.797239 39.848655 19.868498 -10.052366 0 Loop time of 1.57685 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 = -10.0523658386 -10.0523658386 -10.0523658386 Force two-norm initial, final = 0.26313 0.26313 Force max component initial, final = 0.10461 0.10461 Final line search alpha, max atom move = 9.1165e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5691 | 1.5691 | 1.5691 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.005562 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 1823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823 -10.052338 -10.052338 31.210923 34.252436 39.466424 19.91391 -10.052338 0 1824 -10.052338 -10.052338 31.210923 34.252436 39.466424 19.91391 -10.052338 0 Loop time of 1.5781 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 = -10.0523383556 -10.0523383556 -10.0523383556 Force two-norm initial, final = 0.263175 0.263175 Force max component initial, final = 0.103606 0.103606 Final line search alpha, max atom move = 9.20479e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.02599 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824 -10.051814 -10.051814 32.498303 34.369759 39.351837 23.773313 -10.051814 0 1825 -10.051814 -10.051814 32.498303 34.369759 39.351837 23.773313 -10.051814 0 Loop time of 1.57774 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 = -10.0518139109 -10.0518139109 -10.0518139109 Force two-norm initial, final = 0.263862 0.263862 Force max component initial, final = 0.103306 0.103306 Final line search alpha, max atom move = 9.23159e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5052 | 1.5052 | 1.5052 | 0.0 | 95.40 Neigh | 0.0035622 | 0.0035622 | 0.0035622 | 0.0 | 0.23 Comm | 0.0023644 | 0.0023644 | 0.0023644 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.06652 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825 -10.050545 -10.050545 35.213055 34.390108 39.559371 31.689687 -10.050545 0 1826 -10.050545 -10.050545 35.213055 34.390108 39.559371 31.689687 -10.050545 0 Loop time of 1.59934 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 = -10.0505450155 -10.0505450155 -10.0505450155 Force two-norm initial, final = 0.266841 0.266841 Force max component initial, final = 0.10385 0.10385 Final line search alpha, max atom move = 9.18316e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5875 | 1.5875 | 1.5875 | 0.0 | 99.26 Neigh | 0.003628 | 0.003628 | 0.003628 | 0.0 | 0.23 Comm | 0.002485 | 0.002485 | 0.002485 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.005645 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826 -10.048679 -10.048679 39.18364 34.092724 40.065456 43.392739 -10.048679 0 1827 -10.048679 -10.048679 39.18364 34.092724 40.065456 43.392739 -10.048679 0 Loop time of 1.59964 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 = -10.0486790575 -10.0486790575 -10.0486790575 Force two-norm initial, final = 0.274134 0.274134 Force max component initial, final = 0.113914 0.113914 Final line search alpha, max atom move = 8.37191e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 96.98 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.23 Comm | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.04226 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9005 ave 9005 max 9005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827 -10.046262 -10.046262 44.265387 33.500332 40.786868 58.508961 -10.046262 0 1828 -10.046262 -10.046262 44.265387 33.500332 40.786868 58.508961 -10.046262 0 Loop time of 1.52829 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 = -10.0462623531 -10.0462623531 -10.0462623531 Force two-norm initial, final = 0.28829 0.28829 Force max component initial, final = 0.153596 0.153596 Final line search alpha, max atom move = 1.24179e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4758 | 1.4758 | 1.4758 | 0.0 | 96.56 Neigh | 0.003684 | 0.003684 | 0.003684 | 0.0 | 0.24 Comm | 0.043288 | 0.043288 | 0.043288 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.005482 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828 -10.047402 -10.047402 41.867055 32.963193 41.158982 51.478991 -10.047402 0 1829 -10.047402 -10.047402 41.867055 32.963193 41.158982 51.478991 -10.047402 0 Loop time of 1.52938 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 = -10.047402282 -10.047402282 -10.047402282 Force two-norm initial, final = 0.28112 0.28112 Force max component initial, final = 0.135141 0.135141 Final line search alpha, max atom move = 1.41137e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 95.52 Neigh | 0.0036199 | 0.0036199 | 0.0036199 | 0.0 | 0.24 Comm | 0.022856 | 0.022856 | 0.022856 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.04202 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829 -10.044795 -10.044795 47.224593 32.036915 42.191273 67.445592 -10.044795 0 1830 -10.044795 -10.044795 47.224593 32.036915 42.191273 67.445592 -10.044795 0 Loop time of 1.52927 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 = -10.0447951003 -10.0447951003 -10.0447951003 Force two-norm initial, final = 0.299087 0.299087 Force max component initial, final = 0.177057 0.177057 Final line search alpha, max atom move = 1.07725e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5177 | 1.5177 | 1.5177 | 0.0 | 99.24 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.24 Comm | 0.0023978 | 0.0023978 | 0.0023978 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.005462 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830 -10.041987 -10.041987 53.080005 30.736396 43.386507 85.117111 -10.041987 0 1831 -10.041987 -10.041987 53.080005 30.736396 43.386507 85.117111 -10.041987 0 Loop time of 1.50703 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 = -10.0419872437 -10.0419872437 -10.0419872437 Force two-norm initial, final = 0.324318 0.324318 Force max component initial, final = 0.223447 0.223447 Final line search alpha, max atom move = 8.53601e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 97.90 Neigh | 0.0037298 | 0.0037298 | 0.0037298 | 0.0 | 0.25 Comm | 0.0022693 | 0.0022693 | 0.0022693 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.00 Other | | 0.02565 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831 -10.038986 -10.038986 59.203696 29.243906 44.659376 103.70781 -10.038986 0 1832 -10.038986 -10.038986 59.203696 29.243906 44.659376 103.70781 -10.038986 0 Loop time of 1.52955 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 = -10.0389863104 -10.0389863104 -10.0389863104 Force two-norm initial, final = 0.355803 0.355803 Force max component initial, final = 0.272251 0.272251 Final line search alpha, max atom move = 7.00584e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 95.26 Neigh | 0.044518 | 0.044518 | 0.044518 | 0.0 | 2.91 Comm | 0.0022945 | 0.0022945 | 0.0022945 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.02569 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832 -10.036095 -10.036095 65.122738 27.667213 45.890895 121.8101 -10.036095 0 1833 -10.036095 -10.036095 65.122738 27.667213 45.890895 121.8101 -10.036095 0 Loop time of 1.52874 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 = -10.0360954112 -10.0360954112 -10.0360954112 Force two-norm initial, final = 0.390123 0.390123 Force max component initial, final = 0.319773 0.319773 Final line search alpha, max atom move = 5.9647e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 94.18 Neigh | 0.040228 | 0.040228 | 0.040228 | 0.0 | 2.63 Comm | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833 -10.033525 -10.033525 70.432376 26.02302 46.991827 138.28228 -10.033525 0 1834 -10.033525 -10.033525 70.432376 26.02302 46.991827 138.28228 -10.033525 0 Loop time of 1.50728 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 = -10.0335251903 -10.0335251903 -10.0335251903 Force two-norm initial, final = 0.423721 0.423721 Force max component initial, final = 0.363015 0.363015 Final line search alpha, max atom move = 5.25418e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4754 | 1.4754 | 1.4754 | 0.0 | 97.88 Neigh | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 0.24 Comm | 0.0023608 | 0.0023608 | 0.0023608 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834 -10.031382 -10.031382 74.823676 24.594229 47.886518 151.99028 -10.031382 0 1835 -10.031382 -10.031382 74.823676 24.594229 47.886518 151.99028 -10.031382 0 Loop time of 1.5058 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 = -10.0313815556 -10.0313815556 -10.0313815556 Force two-norm initial, final = 0.453074 0.453074 Force max component initial, final = 0.399001 0.399001 Final line search alpha, max atom move = 4.78031e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 99.24 Neigh | 0.0037348 | 0.0037348 | 0.0037348 | 0.0 | 0.25 Comm | 0.0023136 | 0.0023136 | 0.0023136 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.005282 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835 -10.029937 -10.029937 77.89556 23.445452 48.50748 161.73375 -10.029937 0 1836 -10.029937 -10.029937 77.89556 23.445452 48.50748 161.73375 -10.029937 0 Loop time of 1.52457 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 = -10.0299372188 -10.0299372188 -10.0299372188 Force two-norm initial, final = 0.474517 0.474517 Force max component initial, final = 0.42458 0.42458 Final line search alpha, max atom move = 4.49232e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 95.53 Neigh | 0.040356 | 0.040356 | 0.040356 | 0.0 | 2.65 Comm | 0.0022569 | 0.0022569 | 0.0022569 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.00 Other | | 0.02555 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 1836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836 -10.029188 -10.029188 79.509901 22.821054 48.838953 166.8697 -10.029188 0 1837 -10.029188 -10.029188 79.509901 22.821054 48.838953 166.8697 -10.029188 0 Loop time of 1.50626 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 = -10.0291882001 -10.0291882001 -10.0291882001 Force two-norm initial, final = 0.486004 0.486004 Force max component initial, final = 0.438062 0.438062 Final line search alpha, max atom move = 4.35406e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 97.88 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.25 Comm | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837 -10.029237 -10.029237 79.512548 22.680437 48.846995 167.01021 -10.029237 0 1838 -10.029237 -10.029237 79.512548 22.680437 48.846995 167.01021 -10.029237 0 Loop time of 1.51772 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 = -10.0292374613 -10.0292374613 -10.0292374613 Force two-norm initial, final = 0.486273 0.486273 Force max component initial, final = 0.438431 0.438431 Final line search alpha, max atom move = 4.35039e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4898 | 1.4898 | 1.4898 | 0.0 | 98.16 Neigh | 0.0037611 | 0.0037611 | 0.0037611 | 0.0 | 0.25 Comm | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.0217 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838 -10.029989 -10.029989 77.973975 23.254271 48.535273 162.13238 -10.029989 0 1839 -10.029989 -10.029989 77.973975 23.254271 48.535273 162.13238 -10.029989 0 Loop time of 1.50966 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 = -10.0299886481 -10.0299886481 -10.0299886481 Force two-norm initial, final = 0.475333 0.475333 Force max component initial, final = 0.425626 0.425626 Final line search alpha, max atom move = 4.48128e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 94.10 Neigh | 0.0037599 | 0.0037599 | 0.0037599 | 0.0 | 0.25 Comm | 0.022858 | 0.022858 | 0.022858 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.06245 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68486 ave 68486 max 68486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68486 Ave neighs/atom = 590.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839 -10.03154 -10.03154 74.889404 24.22632 47.875772 152.56612 -10.03154 0 1840 -10.03154 -10.03154 74.889404 24.22632 47.875772 152.56612 -10.03154 0 Loop time of 1.50807 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 = -10.0315401186 -10.0315401186 -10.0315401186 Force two-norm initial, final = 0.454134 0.454134 Force max component initial, final = 0.400513 0.400513 Final line search alpha, max atom move = 4.76226e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 97.89 Neigh | 0.0036721 | 0.0036721 | 0.0036721 | 0.0 | 0.24 Comm | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02569 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840 -10.033661 -10.033661 70.570988 25.655105 46.918742 139.13912 -10.033661 0 1841 -10.033661 -10.033661 70.570988 25.655105 46.918742 139.13912 -10.033661 0 Loop time of 1.5281 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 = -10.0336611637 -10.0336611637 -10.0336611637 Force two-norm initial, final = 0.425255 0.425255 Force max component initial, final = 0.365265 0.365265 Final line search alpha, max atom move = 5.22183e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 94.19 Neigh | 0.040334 | 0.040334 | 0.040334 | 0.0 | 2.64 Comm | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.04605 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841 -10.03618 -10.03618 65.339276 27.345661 45.839122 122.83305 -10.03618 0 1842 -10.03618 -10.03618 65.339276 27.345661 45.839122 122.83305 -10.03618 0 Loop time of 1.53244 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 = -10.0361801436 -10.0361801436 -10.0361801436 Force two-norm initial, final = 0.391879 0.391879 Force max component initial, final = 0.322458 0.322458 Final line search alpha, max atom move = 5.91502e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 92.88 Neigh | 0.040398 | 0.040398 | 0.040398 | 0.0 | 2.64 Comm | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.00 Other | | 0.06638 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842 -10.039037 -10.039037 59.465961 28.94748 44.625847 104.82456 -10.039037 0 1843 -10.039037 -10.039037 59.465961 28.94748 44.625847 104.82456 -10.039037 0 Loop time of 1.5336 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 = -10.0390373043 -10.0390373043 -10.0390373043 Force two-norm initial, final = 0.357549 0.357549 Force max component initial, final = 0.275183 0.275183 Final line search alpha, max atom move = 6.9312e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 95.28 Neigh | 0.023962 | 0.023962 | 0.023962 | 0.0 | 1.56 Comm | 0.022709 | 0.022709 | 0.022709 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843 -10.042019 -10.042019 53.357592 30.405827 43.382325 86.284625 -10.042019 0 1844 -10.042019 -10.042019 53.357592 30.405827 43.382325 86.284625 -10.042019 0 Loop time of 1.53284 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 = -10.0420188708 -10.0420188708 -10.0420188708 Force two-norm initial, final = 0.325861 0.325861 Force max component initial, final = 0.226512 0.226512 Final line search alpha, max atom move = 8.42051e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 97.93 Neigh | 0.023988 | 0.023988 | 0.023988 | 0.0 | 1.56 Comm | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.005354 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844 -10.044802 -10.044802 47.502697 31.755337 42.219388 68.533366 -10.044802 0 1845 -10.044802 -10.044802 47.502697 31.755337 42.219388 68.533366 -10.044802 0 Loop time of 1.51363 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 = -10.044802292 -10.044802292 -10.044802292 Force two-norm initial, final = 0.300224 0.300224 Force max component initial, final = 0.179912 0.179912 Final line search alpha, max atom move = 1.06016e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 93.85 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 0.25 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.0666 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845 -10.047337 -10.047337 42.165417 32.823711 41.177222 52.495316 -10.047337 0 1846 -10.047337 -10.047337 42.165417 32.823711 41.177222 52.495316 -10.047337 0 Loop time of 1.51335 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 = -10.0473371633 -10.0473371633 -10.0473371633 Force two-norm initial, final = 0.281944 0.281944 Force max component initial, final = 0.137809 0.137809 Final line search alpha, max atom move = 1.38405e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 96.54 Neigh | 0.0036442 | 0.0036442 | 0.0036442 | 0.0 | 0.24 Comm | 0.0023677 | 0.0023677 | 0.0023677 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846 -10.049485 -10.049485 37.647291 33.538332 40.295239 39.108301 -10.049485 0 1847 -10.049485 -10.049485 37.647291 33.538332 40.295239 39.108301 -10.049485 0 Loop time of 1.5751 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 = -10.049484654 -10.049484654 -10.049484654 Force two-norm initial, final = 0.270888 0.270888 Force max component initial, final = 0.105782 0.105782 Final line search alpha, max atom move = 9.01546e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5471 | 1.5471 | 1.5471 | 0.0 | 98.22 Neigh | 0.0036862 | 0.0036862 | 0.0036862 | 0.0 | 0.23 Comm | 0.0023794 | 0.0023794 | 0.0023794 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.02194 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847 -10.050981 -10.050981 34.305949 34.122825 39.719144 29.075879 -10.050981 0 1848 -10.050981 -10.050981 34.305949 34.122825 39.719144 29.075879 -10.050981 0 Loop time of 1.60312 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 = -10.0509808222 -10.0509808222 -10.0509808222 Force two-norm initial, final = 0.265672 0.265672 Force max component initial, final = 0.10427 0.10427 Final line search alpha, max atom move = 9.14622e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 91.89 Neigh | 0.0036671 | 0.0036671 | 0.0036671 | 0.0 | 0.23 Comm | 0.039127 | 0.039127 | 0.039127 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.08715 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848 -10.05197 -10.05197 32.142824 34.326874 39.399461 22.702138 -10.05197 0 1849 -10.05197 -10.05197 32.142824 34.326874 39.399461 22.702138 -10.05197 0 Loop time of 1.60043 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 = -10.0519701126 -10.0519701126 -10.0519701126 Force two-norm initial, final = 0.263638 0.263638 Force max component initial, final = 0.103431 0.103431 Final line search alpha, max atom move = 9.22043e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 94.15 Neigh | 0.024433 | 0.024433 | 0.024433 | 0.0 | 1.53 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.0463 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 1849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849 -10.052371 -10.052371 31.283323 34.196152 39.406659 20.247159 -10.052371 0 1850 -10.052371 -10.052371 31.283323 34.196152 39.406659 20.247159 -10.052371 0 Loop time of 1.59845 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 = -10.0523708613 -10.0523708613 -10.0523708613 Force two-norm initial, final = 0.263102 0.263102 Force max component initial, final = 0.103449 0.103449 Final line search alpha, max atom move = 9.21875e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5295 | 1.5295 | 1.5295 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.06669 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850 -10.052174 -10.052174 31.747853 33.877192 39.678172 21.688194 -10.052174 0 1851 -10.052174 -10.052174 31.747853 33.877192 39.678172 21.688194 -10.052174 0 Loop time of 1.57824 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 = -10.0521744026 -10.0521744026 -10.0521744026 Force two-norm initial, final = 0.263317 0.263317 Force max component initial, final = 0.104162 0.104162 Final line search alpha, max atom move = 9.15567e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022073 | 0.0022073 | 0.0022073 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Other | | 0.0423 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851 -10.051277 -10.051277 33.580088 33.473146 40.249482 27.017635 -10.051277 0 1852 -10.051277 -10.051277 33.580088 33.473146 40.249482 27.017635 -10.051277 0 Loop time of 1.5786 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 = -10.0512771616 -10.0512771616 -10.0512771616 Force two-norm initial, final = 0.264936 0.264936 Force max component initial, final = 0.105662 0.105662 Final line search alpha, max atom move = 9.02571e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5464 | 1.5464 | 1.5464 | 0.0 | 97.96 Neigh | 0.0036111 | 0.0036111 | 0.0036111 | 0.0 | 0.23 Comm | 0.0024498 | 0.0024498 | 0.0024498 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852 -10.049887 -10.049887 36.539379 32.709306 41.075287 35.833544 -10.049887 0 1853 -10.049887 -10.049887 36.539379 32.709306 41.075287 35.833544 -10.049887 0 Loop time of 1.60122 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 = -10.0498866328 -10.0498866328 -10.0498866328 Force two-norm initial, final = 0.269091 0.269091 Force max component initial, final = 0.10783 0.10783 Final line search alpha, max atom move = 8.84425e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5118 | 1.5118 | 1.5118 | 0.0 | 94.42 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.23 Comm | 0.03926 | 0.03926 | 0.03926 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.04636 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853 -10.048002 -10.048002 40.499202 31.796988 42.095629 47.604989 -10.048002 0 1854 -10.048002 -10.048002 40.499202 31.796988 42.095629 47.604989 -10.048002 0 Loop time of 1.53441 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 = -10.048002413 -10.048002413 -10.048002413 Force two-norm initial, final = 0.277735 0.277735 Force max component initial, final = 0.124971 0.124971 Final line search alpha, max atom move = 1.52623e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4656 | 1.4656 | 1.4656 | 0.0 | 95.51 Neigh | 0.040519 | 0.040519 | 0.040519 | 0.0 | 2.64 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.00543 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854 -10.045751 -10.045751 45.19727 30.6107 43.386439 61.594669 -10.045751 0 1855 -10.045751 -10.045751 45.19727 30.6107 43.386439 61.594669 -10.045751 0 Loop time of 1.53555 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 = -10.0457508507 -10.0457508507 -10.0457508507 Force two-norm initial, final = 0.292189 0.292189 Force max component initial, final = 0.161697 0.161697 Final line search alpha, max atom move = 1.17958e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 91.29 Neigh | 0.044513 | 0.044513 | 0.044513 | 0.0 | 2.90 Comm | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.08684 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855 -10.043253 -10.043253 50.343838 29.272551 44.799543 76.959419 -10.043253 0 1856 -10.043253 -10.043253 50.343838 29.272551 44.799543 76.959419 -10.043253 0 Loop time of 1.53466 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 = -10.0432527085 -10.0432527085 -10.0432527085 Force two-norm initial, final = 0.312567 0.312567 Force max component initial, final = 0.202032 0.202032 Final line search alpha, max atom move = 9.44082e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4865 | 1.4865 | 1.4865 | 0.0 | 96.86 Neigh | 0.0036929 | 0.0036929 | 0.0036929 | 0.0 | 0.24 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02163 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 1856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856 -10.040749 -10.040749 55.536211 27.793946 46.168224 92.646464 -10.040749 0 1857 -10.040749 -10.040749 55.536211 27.793946 46.168224 92.646464 -10.040749 0 Loop time of 1.52934 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 = -10.0407490301 -10.0407490301 -10.0407490301 Force two-norm initial, final = 0.337249 0.337249 Force max component initial, final = 0.243213 0.243213 Final line search alpha, max atom move = 7.84229e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 95.78 Neigh | 0.024095 | 0.024095 | 0.024095 | 0.0 | 1.58 Comm | 0.0023572 | 0.0023572 | 0.0023572 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.03802 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857 -10.038332 -10.038332 60.477016 26.316021 47.569766 107.54526 -10.038332 0 1858 -10.038332 -10.038332 60.477016 26.316021 47.569766 107.54526 -10.038332 0 Loop time of 1.53431 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 = -10.0383320506 -10.0383320506 -10.0383320506 Force two-norm initial, final = 0.363771 0.363771 Force max component initial, final = 0.282325 0.282325 Final line search alpha, max atom move = 6.75586e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.523 | 1.523 | 1.523 | 0.0 | 99.26 Neigh | 0.0036838 | 0.0036838 | 0.0036838 | 0.0 | 0.24 Comm | 0.0023797 | 0.0023797 | 0.0023797 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.005222 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858 -10.03627 -10.03627 64.742209 24.911893 48.688931 120.6258 -10.03627 0 1859 -10.03627 -10.03627 64.742209 24.911893 48.688931 120.6258 -10.03627 0 Loop time of 1.52793 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 = -10.0362702834 -10.0362702834 -10.0362702834 Force two-norm initial, final = 0.388871 0.388871 Force max component initial, final = 0.316664 0.316664 Final line search alpha, max atom move = 6.02326e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 95.52 Neigh | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.24 Comm | 0.038981 | 0.038981 | 0.038981 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859 -10.034778 -10.034778 67.973865 23.71701 49.537671 130.66691 -10.034778 0 1860 -10.034778 -10.034778 67.973865 23.71701 49.537671 130.66691 -10.034778 0 Loop time of 1.52945 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 = -10.0347775112 -10.0347775112 -10.0347775112 Force two-norm initial, final = 0.409084 0.409084 Force max component initial, final = 0.343024 0.343024 Final line search alpha, max atom move = 5.5604e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5181 | 1.5181 | 1.5181 | 0.0 | 99.26 Neigh | 0.0036671 | 0.0036671 | 0.0036671 | 0.0 | 0.24 Comm | 0.0023556 | 0.0023556 | 0.0023556 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.005294 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860 -10.033836 -10.033836 70.031003 22.922778 50.059819 137.11041 -10.033836 0 1861 -10.033836 -10.033836 70.031003 22.922778 50.059819 137.11041 -10.033836 0 Loop time of 1.52992 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 = -10.0338361054 -10.0338361054 -10.0338361054 Force two-norm initial, final = 0.422437 0.422437 Force max component initial, final = 0.359939 0.359939 Final line search alpha, max atom move = 5.29909e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 94.16 Neigh | 0.003794 | 0.003794 | 0.003794 | 0.0 | 0.25 Comm | 0.002434 | 0.002434 | 0.002434 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.08303 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861 -10.033467 -10.033467 70.797899 22.616647 50.277259 139.49979 -10.033467 0 1862 -10.033467 -10.033467 70.797899 22.616647 50.277259 139.49979 -10.033467 0 Loop time of 1.52934 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 = -10.033466618 -10.033466618 -10.033466618 Force two-norm initial, final = 0.427485 0.427485 Force max component initial, final = 0.366212 0.366212 Final line search alpha, max atom move = 5.20832e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 99.24 Neigh | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 0.24 Comm | 0.0024006 | 0.0024006 | 0.0024006 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.005453 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862 -10.033877 -10.033877 70.079974 22.757555 50.103895 137.37847 -10.033877 0 1863 -10.033877 -10.033877 70.079974 22.757555 50.103895 137.37847 -10.033877 0 Loop time of 1.51313 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 = -10.0338765761 -10.0338765761 -10.0338765761 Force two-norm initial, final = 0.422947 0.422947 Force max component initial, final = 0.360643 0.360643 Final line search alpha, max atom move = 5.28875e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4443 | 1.4443 | 1.4443 | 0.0 | 95.45 Neigh | 0.024357 | 0.024357 | 0.024357 | 0.0 | 1.61 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.02168 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863 -10.034842 -10.034842 68.078249 23.486865 49.570245 131.17764 -10.034842 0 1864 -10.034842 -10.034842 68.078249 23.486865 49.570245 131.17764 -10.034842 0 Loop time of 1.51068 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 = -10.0348421487 -10.0348421487 -10.0348421487 Force two-norm initial, final = 0.410021 0.410021 Force max component initial, final = 0.344364 0.344364 Final line search alpha, max atom move = 5.53875e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4462 | 1.4462 | 1.4462 | 0.0 | 95.73 Neigh | 0.0037398 | 0.0037398 | 0.0037398 | 0.0 | 0.25 Comm | 0.039152 | 0.039152 | 0.039152 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.02158 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864 -10.036387 -10.036387 64.869484 24.545561 48.739782 121.32311 -10.036387 0 1865 -10.036387 -10.036387 64.869484 24.545561 48.739782 121.32311 -10.036387 0 Loop time of 1.50767 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 = -10.0363868167 -10.0363868167 -10.0363868167 Force two-norm initial, final = 0.390058 0.390058 Force max component initial, final = 0.318495 0.318495 Final line search alpha, max atom move = 5.98864e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4756 | 1.4756 | 1.4756 | 0.0 | 97.88 Neigh | 0.0037968 | 0.0037968 | 0.0037968 | 0.0 | 0.25 Comm | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865 -10.038451 -10.038451 60.648883 25.944555 47.559064 108.44303 -10.038451 0 1866 -10.038451 -10.038451 60.648883 25.944555 47.559064 108.44303 -10.038451 0 Loop time of 1.50089 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 = -10.0384512712 -10.0384512712 -10.0384512712 Force two-norm initial, final = 0.365149 0.365149 Force max component initial, final = 0.284682 0.284682 Final line search alpha, max atom move = 6.69993e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.412 | 1.412 | 1.412 | 0.0 | 94.08 Neigh | 0.0037563 | 0.0037563 | 0.0037563 | 0.0 | 0.25 Comm | 0.022777 | 0.022777 | 0.022777 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.06229 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866 -10.040769 -10.040769 55.811305 27.480748 46.274974 93.678194 -10.040769 0 1867 -10.040769 -10.040769 55.811305 27.480748 46.274974 93.678194 -10.040769 0 Loop time of 1.50534 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 = -10.0407692752 -10.0407692752 -10.0407692752 Force two-norm initial, final = 0.338808 0.338808 Force max component initial, final = 0.245922 0.245922 Final line search alpha, max atom move = 7.75592e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 96.81 Neigh | 0.0036991 | 0.0036991 | 0.0036991 | 0.0 | 0.25 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.02161 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867 -10.043268 -10.043268 50.630154 28.903689 44.95844 78.028333 -10.043268 0 1868 -10.043268 -10.043268 50.630154 28.903689 44.95844 78.028333 -10.043268 0 Loop time of 1.52439 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 = -10.0432680825 -10.0432680825 -10.0432680825 Force two-norm initial, final = 0.313933 0.313933 Force max component initial, final = 0.204838 0.204838 Final line search alpha, max atom move = 9.31149e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 92.59 Neigh | 0.044355 | 0.044355 | 0.044355 | 0.0 | 2.91 Comm | 0.022597 | 0.022597 | 0.022597 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.04593 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868 -10.045717 -10.045717 45.507892 30.267812 43.599964 62.655902 -10.045717 0 1869 -10.045717 -10.045717 45.507892 30.267812 43.599964 62.655902 -10.045717 0 Loop time of 1.50695 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 = -10.0457174672 -10.0457174672 -10.0457174672 Force two-norm initial, final = 0.293313 0.293313 Force max component initial, final = 0.164483 0.164483 Final line search alpha, max atom move = 1.1596e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 96.53 Neigh | 0.00367 | 0.00367 | 0.00367 | 0.0 | 0.24 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869 -10.047934 -10.047934 40.804737 31.510834 42.342236 48.561141 -10.047934 0 1870 -10.047934 -10.047934 40.804737 31.510834 42.342236 48.561141 -10.047934 0 Loop time of 1.5292 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 = -10.0479338567 -10.0479338567 -10.0479338567 Force two-norm initial, final = 0.278517 0.278517 Force max component initial, final = 0.127482 0.127482 Final line search alpha, max atom move = 1.49618e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 94.18 Neigh | 0.040446 | 0.040446 | 0.040446 | 0.0 | 2.64 Comm | 0.022658 | 0.022658 | 0.022658 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870 -10.049872 -10.049872 36.755217 32.487318 41.209246 36.569087 -10.049872 0 1871 -10.049872 -10.049872 36.755217 32.487318 41.209246 36.569087 -10.049872 0 Loop time of 1.59928 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 = -10.0498720982 -10.0498720982 -10.0498720982 Force two-norm initial, final = 0.269394 0.269394 Force max component initial, final = 0.108182 0.108182 Final line search alpha, max atom move = 8.8155e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 96.71 Neigh | 0.044343 | 0.044343 | 0.044343 | 0.0 | 2.77 Comm | 0.0025141 | 0.0025141 | 0.0025141 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.00572 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871 -10.051238 -10.051238 33.75293 33.302751 40.374597 27.581442 -10.051238 0 1872 -10.051238 -10.051238 33.75293 33.302751 40.374597 27.581442 -10.051238 0 Loop time of 1.58041 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 = -10.0512376685 -10.0512376685 -10.0512376685 Force two-norm initial, final = 0.265079 0.265079 Force max component initial, final = 0.10599 0.10599 Final line search alpha, max atom move = 8.99774e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 94.37 Neigh | 0.0036471 | 0.0036471 | 0.0036471 | 0.0 | 0.23 Comm | 0.038997 | 0.038997 | 0.038997 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68574 ave 68574 max 68574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68574 Ave neighs/atom = 591.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872 -10.052008 -10.052008 31.945433 33.951882 39.835247 22.049171 -10.052008 0 1873 -10.052008 -10.052008 31.945433 33.951882 39.835247 22.049171 -10.052008 0 Loop time of 1.60003 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 = -10.0520083105 -10.0520083105 -10.0520083105 Force two-norm initial, final = 0.263625 0.263625 Force max component initial, final = 0.104575 0.104575 Final line search alpha, max atom move = 9.11956e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022345 | 0.0022345 | 0.0022345 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.02606 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 1873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873 -10.052292 -10.052292 31.33683 34.270956 39.48434 20.255194 -10.052292 0 1874 -10.052292 -10.052292 31.33683 34.270956 39.48434 20.255194 -10.052292 0 Loop time of 1.57757 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 = -10.052292491 -10.052292491 -10.052292491 Force two-norm initial, final = 0.263262 0.263262 Force max component initial, final = 0.103653 0.103653 Final line search alpha, max atom move = 9.20061e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.04236 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874 -10.052071 -10.052071 31.98141 34.218335 39.44045 22.285446 -10.052071 0 1875 -10.052071 -10.052071 31.98141 34.218335 39.44045 22.285446 -10.052071 0 Loop time of 1.60414 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 = -10.052070906 -10.052070906 -10.052070906 Force two-norm initial, final = 0.263486 0.263486 Force max component initial, final = 0.103538 0.103538 Final line search alpha, max atom move = 9.21085e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5108 | 1.5108 | 1.5108 | 0.0 | 94.18 Neigh | 0.0035789 | 0.0035789 | 0.0035789 | 0.0 | 0.22 Comm | 0.063685 | 0.063685 | 0.063685 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875 -10.05106 -10.05106 34.086111 34.105622 39.77464 28.37807 -10.05106 0 1876 -10.05106 -10.05106 34.086111 34.105622 39.77464 28.37807 -10.05106 0 Loop time of 1.60256 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 = -10.0510596277 -10.0510596277 -10.0510596277 Force two-norm initial, final = 0.265462 0.265462 Force max component initial, final = 0.104415 0.104415 Final line search alpha, max atom move = 9.13346e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 94.43 Neigh | 0.044385 | 0.044385 | 0.044385 | 0.0 | 2.77 Comm | 0.0024426 | 0.0024426 | 0.0024426 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.04232 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876 -10.049574 -10.049574 37.352075 33.645546 40.2849 38.125779 -10.049574 0 1877 -10.049574 -10.049574 37.352075 33.645546 40.2849 38.125779 -10.049574 0 Loop time of 1.60165 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 = -10.0495738335 -10.0495738335 -10.0495738335 Force two-norm initial, final = 0.270369 0.270369 Force max component initial, final = 0.105755 0.105755 Final line search alpha, max atom move = 9.01777e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 96.98 Neigh | 0.04025 | 0.04025 | 0.04025 | 0.0 | 2.51 Comm | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.005635 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877 -10.047428 -10.047428 41.81378 32.972705 41.148788 51.319848 -10.047428 0 1878 -10.047428 -10.047428 41.81378 32.972705 41.148788 51.319848 -10.047428 0 Loop time of 1.52908 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 = -10.0474275214 -10.0474275214 -10.0474275214 Force two-norm initial, final = 0.280969 0.280969 Force max component initial, final = 0.134724 0.134724 Final line search alpha, max atom move = 1.41575e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 96.86 Neigh | 0.040263 | 0.040263 | 0.040263 | 0.0 | 2.63 Comm | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.005355 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878 -10.048567 -10.048567 39.42885 32.450897 41.386607 44.449046 -10.048567 0 1879 -10.048567 -10.048567 39.42885 32.450897 41.386607 44.449046 -10.048567 0 Loop time of 1.52905 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 = -10.0485672691 -10.0485672691 -10.0485672691 Force two-norm initial, final = 0.274942 0.274942 Force max component initial, final = 0.116687 0.116687 Final line search alpha, max atom move = 1.63459e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 93.11 Neigh | 0.040434 | 0.040434 | 0.040434 | 0.0 | 2.64 Comm | 0.0023601 | 0.0023601 | 0.0023601 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.06256 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879 -10.046233 -10.046233 44.16954 31.489976 42.629948 58.388695 -10.046233 0 1880 -10.046233 -10.046233 44.16954 31.489976 42.629948 58.388695 -10.046233 0 Loop time of 1.53274 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 = -10.0462331735 -10.0462331735 -10.0462331735 Force two-norm initial, final = 0.288482 0.288482 Force max component initial, final = 0.153281 0.153281 Final line search alpha, max atom move = 1.24435e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4846 | 1.4846 | 1.4846 | 0.0 | 96.86 Neigh | 0.0036237 | 0.0036237 | 0.0036237 | 0.0 | 0.24 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880 -10.043717 -10.043717 49.40757 30.20172 43.937131 74.083858 -10.043717 0 1881 -10.043717 -10.043717 49.40757 30.20172 43.937131 74.083858 -10.043717 0 Loop time of 1.50614 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 = -10.0437168095 -10.0437168095 -10.0437168095 Force two-norm initial, final = 0.308282 0.308282 Force max component initial, final = 0.194483 0.194483 Final line search alpha, max atom move = 9.80727e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 97.89 Neigh | 0.0037189 | 0.0037189 | 0.0037189 | 0.0 | 0.25 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.00528 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881 -10.041056 -10.041056 54.899755 28.764573 45.290628 90.644064 -10.041056 0 1882 -10.041056 -10.041056 54.899755 28.764573 45.290628 90.644064 -10.041056 0 Loop time of 1.52839 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 = -10.0410563465 -10.0410563465 -10.0410563465 Force two-norm initial, final = 0.333689 0.333689 Force max component initial, final = 0.237957 0.237957 Final line search alpha, max atom move = 8.01553e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 94.46 Neigh | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.24 Comm | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.0786 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 1882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882 -10.038424 -10.038424 60.284488 27.273678 46.622985 106.9568 -10.038424 0 1883 -10.038424 -10.038424 60.284488 27.273678 46.622985 106.9568 -10.038424 0 Loop time of 1.52456 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 = -10.0384242331 -10.0384242331 -10.0384242331 Force two-norm initial, final = 0.362337 0.362337 Force max component initial, final = 0.28078 0.28078 Final line search alpha, max atom move = 6.79303e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 95.51 Neigh | 0.019954 | 0.019954 | 0.019954 | 0.0 | 1.31 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883 -10.036098 -10.036098 65.119147 25.740553 47.818952 121.79794 -10.036098 0 1884 -10.036098 -10.036098 65.119147 25.740553 47.818952 121.79794 -10.036098 0 Loop time of 1.51907 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 = -10.0360977746 -10.0360977746 -10.0360977746 Force two-norm initial, final = 0.390786 0.390786 Force max component initial, final = 0.319741 0.319741 Final line search alpha, max atom move = 5.96529e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4468 | 1.4468 | 1.4468 | 0.0 | 95.24 Neigh | 0.044368 | 0.044368 | 0.044368 | 0.0 | 2.92 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.005255 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884 -10.034169 -10.034169 69.118473 24.385322 48.783431 134.18666 -10.034169 0 1885 -10.034169 -10.034169 69.118473 24.385322 48.783431 134.18666 -10.034169 0 Loop time of 1.52519 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 = -10.0341685295 -10.0341685295 -10.0341685295 Force two-norm initial, final = 0.415953 0.415953 Force max component initial, final = 0.352264 0.352264 Final line search alpha, max atom move = 5.41455e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 97.91 Neigh | 0.0036249 | 0.0036249 | 0.0036249 | 0.0 | 0.24 Comm | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.02574 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885 -10.032859 -10.032859 71.930517 23.33437 49.476726 142.98046 -10.032859 0 1886 -10.032859 -10.032859 71.930517 23.33437 49.476726 142.98046 -10.032859 0 Loop time of 1.52709 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 = -10.0328593167 -10.0328593167 -10.0328593167 Force two-norm initial, final = 0.434455 0.434455 Force max component initial, final = 0.375349 0.375349 Final line search alpha, max atom move = 5.08154e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4546 | 1.4546 | 1.4546 | 0.0 | 95.25 Neigh | 0.044269 | 0.044269 | 0.044269 | 0.0 | 2.90 Comm | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886 -10.032178 -10.032178 73.415882 22.74867 49.827999 147.67098 -10.032178 0 1887 -10.032178 -10.032178 73.415882 22.74867 49.827999 147.67098 -10.032178 0 Loop time of 1.53038 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 = -10.0321784896 -10.0321784896 -10.0321784896 Force two-norm initial, final = 0.444502 0.444502 Force max component initial, final = 0.387662 0.387662 Final line search alpha, max atom move = 4.92013e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 95.78 Neigh | 0.020024 | 0.020024 | 0.020024 | 0.0 | 1.31 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887 -10.032222 -10.032222 73.429455 22.604147 49.842623 147.84159 -10.032222 0 1888 -10.032222 -10.032222 73.429455 22.604147 49.842623 147.84159 -10.032222 0 Loop time of 1.52897 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 = -10.0322224724 -10.0322224724 -10.0322224724 Force two-norm initial, final = 0.444821 0.444821 Force max component initial, final = 0.38811 0.38811 Final line search alpha, max atom move = 4.91445e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.497 | 1.497 | 1.497 | 0.0 | 97.91 Neigh | 0.0037758 | 0.0037758 | 0.0037758 | 0.0 | 0.25 Comm | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888 -10.032955 -10.032955 71.995618 23.113574 49.469191 143.40409 -10.032955 0 1889 -10.032955 -10.032955 71.995618 23.113574 49.469191 143.40409 -10.032955 0 Loop time of 1.53433 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 = -10.0329546647 -10.0329546647 -10.0329546647 Force two-norm initial, final = 0.435227 0.435227 Force max component initial, final = 0.376461 0.376461 Final line search alpha, max atom move = 5.06652e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5225 | 1.5225 | 1.5225 | 0.0 | 99.23 Neigh | 0.0039501 | 0.0039501 | 0.0039501 | 0.0 | 0.26 Comm | 0.0023816 | 0.0023816 | 0.0023816 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.005436 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889 -10.034283 -10.034283 69.249683 24.021142 48.811553 134.91635 -10.034283 0 1890 -10.034283 -10.034283 69.249683 24.021142 48.811553 134.91635 -10.034283 0 Loop time of 1.53026 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 = -10.0342827576 -10.0342827576 -10.0342827576 Force two-norm initial, final = 0.417283 0.417283 Force max component initial, final = 0.354179 0.354179 Final line search alpha, max atom move = 5.38526e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4206 | 1.4206 | 1.4206 | 0.0 | 92.83 Neigh | 0.044591 | 0.044591 | 0.044591 | 0.0 | 2.91 Comm | 0.039188 | 0.039188 | 0.039188 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890 -10.036152 -10.036152 65.36054 25.318271 47.902326 122.86102 -10.036152 0 1891 -10.036152 -10.036152 65.36054 25.318271 47.902326 122.86102 -10.036152 0 Loop time of 1.53377 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 = -10.0361521832 -10.0361521832 -10.0361521832 Force two-norm initial, final = 0.392704 0.392704 Force max component initial, final = 0.322532 0.322532 Final line search alpha, max atom move = 5.91368e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4488 | 1.4488 | 1.4488 | 0.0 | 94.46 Neigh | 0.040466 | 0.040466 | 0.040466 | 0.0 | 2.64 Comm | 0.0023644 | 0.0023644 | 0.0023644 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.04204 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891 -10.038474 -10.038474 60.573716 26.862578 46.681833 108.17674 -10.038474 0 1892 -10.038474 -10.038474 60.573716 26.862578 46.681833 108.17674 -10.038474 0 Loop time of 1.5706 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 = -10.038474197 -10.038474197 -10.038474197 Force two-norm initial, final = 0.364338 0.364338 Force max component initial, final = 0.283983 0.283983 Final line search alpha, max atom move = 6.71642e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 93.55 Neigh | 0.044521 | 0.044521 | 0.044521 | 0.0 | 2.83 Comm | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.05441 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892 -10.041072 -10.041072 55.237063 28.434712 45.313377 91.963101 -10.041072 0 1893 -10.041072 -10.041072 55.237063 28.434712 45.313377 91.963101 -10.041072 0 Loop time of 1.58241 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 = -10.0410716833 -10.0410716833 -10.0410716833 Force two-norm initial, final = 0.335597 0.335597 Force max component initial, final = 0.241419 0.241419 Final line search alpha, max atom move = 7.90056e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.518 | 1.518 | 1.518 | 0.0 | 95.93 Neigh | 0.020026 | 0.020026 | 0.020026 | 0.0 | 1.27 Comm | 0.0022938 | 0.0022938 | 0.0022938 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.04207 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893 -10.043715 -10.043715 49.756134 29.843483 43.973099 75.451821 -10.043715 0 1894 -10.043715 -10.043715 49.756134 29.843483 43.973099 75.451821 -10.043715 0 Loop time of 1.63316 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 = -10.0437149243 -10.0437149243 -10.0437149243 Force two-norm initial, final = 0.30991 0.30991 Force max component initial, final = 0.198074 0.198074 Final line search alpha, max atom move = 9.62946e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5643 | 1.5643 | 1.5643 | 0.0 | 95.79 Neigh | 0.003742 | 0.003742 | 0.003742 | 0.0 | 0.23 Comm | 0.039128 | 0.039128 | 0.039128 | 0.0 | 2.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Other | | 0.0257 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894 -10.046192 -10.046192 44.523685 31.18412 42.73586 59.651074 -10.046192 0 1895 -10.046192 -10.046192 44.523685 31.18412 42.73586 59.651074 -10.046192 0 Loop time of 1.60642 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 = -10.0461916703 -10.0461916703 -10.0461916703 Force two-norm initial, final = 0.289672 0.289672 Force max component initial, final = 0.156595 0.156595 Final line search alpha, max atom move = 1.21802e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5771 | 1.5771 | 1.5771 | 0.0 | 98.17 Neigh | 0.021444 | 0.021444 | 0.021444 | 0.0 | 1.33 Comm | 0.002413 | 0.002413 | 0.002413 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.005433 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68478 ave 68478 max 68478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68478 Ave neighs/atom = 590.328 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 : 1895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895 -10.04848 -10.04848 39.772609 32.288623 41.498356 45.530848 -10.04848 0 1896 -10.04848 -10.04848 39.772609 32.288623 41.498356 45.530848 -10.04848 0 Loop time of 1.62803 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 = -10.048480175 -10.048480175 -10.048480175 Force two-norm initial, final = 0.275708 0.275708 Force max component initial, final = 0.119526 0.119526 Final line search alpha, max atom move = 1.59575e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5417 | 1.5417 | 1.5417 | 0.0 | 94.70 Neigh | 0.040541 | 0.040541 | 0.040541 | 0.0 | 2.49 Comm | 0.02377 | 0.02377 | 0.02377 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02197 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896 -10.050309 -10.050309 35.898696 33.088056 40.561319 34.046713 -10.050309 0 1897 -10.050309 -10.050309 35.898696 33.088056 40.561319 34.046713 -10.050309 0 Loop time of 1.69602 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 = -10.0503092336 -10.0503092336 -10.0503092336 Force two-norm initial, final = 0.267842 0.267842 Force max component initial, final = 0.106481 0.106481 Final line search alpha, max atom move = 8.95632e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6267 | 1.6267 | 1.6267 | 0.0 | 95.92 Neigh | 0.003639 | 0.003639 | 0.003639 | 0.0 | 0.21 Comm | 0.023123 | 0.023123 | 0.023123 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04247 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897 -10.051494 -10.051494 33.195594 33.816807 39.908896 25.861079 -10.051494 0 1898 -10.051494 -10.051494 33.195594 33.816807 39.908896 25.861079 -10.051494 0 Loop time of 1.69571 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 = -10.0514940035 -10.0514940035 -10.0514940035 Force two-norm initial, final = 0.264498 0.264498 Force max component initial, final = 0.104768 0.104768 Final line search alpha, max atom move = 9.10274e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5682 | 1.5682 | 1.5682 | 0.0 | 92.48 Neigh | 0.025061 | 0.025061 | 0.025061 | 0.0 | 1.48 Comm | 0.059597 | 0.059597 | 0.059597 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.04276 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898 -10.052178 -10.052178 31.664364 34.18338 39.532935 21.276778 -10.052178 0 1899 -10.052178 -10.052178 31.664364 34.18338 39.532935 21.276778 -10.052178 0 Loop time of 1.6719 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 = -10.052177776 -10.052177776 -10.052177776 Force two-norm initial, final = 0.263371 0.263371 Force max component initial, final = 0.103781 0.103781 Final line search alpha, max atom move = 9.1893e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.626 | 1.626 | 1.626 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022842 | 0.022842 | 0.022842 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.02301 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899 -10.052315 -10.052315 31.403173 34.210953 39.430143 20.568422 -10.052315 0 1900 -10.052315 -10.052315 31.403173 34.210953 39.430143 20.568422 -10.052315 0 Loop time of 1.6574 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 = -10.0523153189 -10.0523153189 -10.0523153189 Force two-norm initial, final = 0.263186 0.263186 Force max component initial, final = 0.103511 0.103511 Final line search alpha, max atom move = 9.21326e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6077 | 1.6077 | 1.6077 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.02711 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900 -10.051797 -10.051797 32.510453 34.082552 39.666497 23.782311 -10.051797 0 1901 -10.051797 -10.051797 32.510453 34.082552 39.666497 23.782311 -10.051797 0 Loop time of 1.67913 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 = -10.0517972952 -10.0517972952 -10.0517972952 Force two-norm initial, final = 0.263939 0.263939 Force max component initial, final = 0.104132 0.104132 Final line search alpha, max atom move = 9.15836e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6471 | 1.6471 | 1.6471 | 0.0 | 98.09 Neigh | 0.0036271 | 0.0036271 | 0.0036271 | 0.0 | 0.22 Comm | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 1901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901 -10.050634 -10.050634 34.944392 33.806164 40.13292 30.894091 -10.050634 0 1902 -10.050634 -10.050634 34.944392 33.806164 40.13292 30.894091 -10.050634 0 Loop time of 1.71999 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 = -10.0506338483 -10.0506338483 -10.0506338483 Force two-norm initial, final = 0.26658 0.26658 Force max component initial, final = 0.105356 0.105356 Final line search alpha, max atom move = 9.05192e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 91.14 Neigh | 0.044559 | 0.044559 | 0.044559 | 0.0 | 2.59 Comm | 0.060717 | 0.060717 | 0.060717 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.04713 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902 -10.04903 -10.04903 38.465877 33.142186 40.81585 41.439594 -10.04903 0 1903 -10.04903 -10.04903 38.465877 33.142186 40.81585 41.439594 -10.04903 0 Loop time of 1.63623 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0490303625 -10.0490303625 -10.0490303625 Force two-norm initial, final = 0.272675 0.272675 Force max component initial, final = 0.108786 0.108786 Final line search alpha, max atom move = 8.7665e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5878 | 1.5878 | 1.5878 | 0.0 | 97.04 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 1.21 Comm | 0.0024753 | 0.0024753 | 0.0024753 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903 -10.046728 -10.046728 43.143018 32.346933 41.837604 55.244518 -10.046728 0 1904 -10.046728 -10.046728 43.143018 32.346933 41.837604 55.244518 -10.046728 0 Loop time of 1.60181 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 = -10.0467281308 -10.0467281308 -10.0467281308 Force two-norm initial, final = 0.285031 0.285031 Force max component initial, final = 0.145027 0.145027 Final line search alpha, max atom move = 1.31517e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5536 | 1.5536 | 1.5536 | 0.0 | 96.99 Neigh | 0.0036976 | 0.0036976 | 0.0036976 | 0.0 | 0.23 Comm | 0.018693 | 0.018693 | 0.018693 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904 -10.044212 -10.044212 48.435506 31.166149 42.991585 71.148786 -10.044212 0 1905 -10.044212 -10.044212 48.435506 31.166149 42.991585 71.148786 -10.044212 0 Loop time of 1.53122 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 = -10.0442122016 -10.0442122016 -10.0442122016 Force two-norm initial, final = 0.304038 0.304038 Force max component initial, final = 0.186778 0.186778 Final line search alpha, max atom move = 1.02118e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4423 | 1.4423 | 1.4423 | 0.0 | 94.19 Neigh | 0.044555 | 0.044555 | 0.044555 | 0.0 | 2.91 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.02569 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905 -10.041393 -10.041393 54.206107 29.808397 44.318997 88.490928 -10.041393 0 1906 -10.041393 -10.041393 54.206107 29.808397 44.318997 88.490928 -10.041393 0 Loop time of 1.60772 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 = -10.0413930934 -10.0413930934 -10.0413930934 Force two-norm initial, final = 0.329938 0.329938 Force max component initial, final = 0.232304 0.232304 Final line search alpha, max atom move = 8.21056e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5391 | 1.5391 | 1.5391 | 0.0 | 95.73 Neigh | 0.040402 | 0.040402 | 0.040402 | 0.0 | 2.51 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.005378 | | | 0.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 1906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906 -10.0386 -10.0386 59.974758 28.263837 45.592019 106.06842 -10.0386 0 1907 -10.0386 -10.0386 59.974758 28.263837 45.592019 106.06842 -10.0386 0 Loop time of 1.58524 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 = -10.0385998994 -10.0385998994 -10.0385998994 Force two-norm initial, final = 0.360334 0.360334 Force max component initial, final = 0.278448 0.278448 Final line search alpha, max atom move = 6.84992e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4922 | 1.4922 | 1.4922 | 0.0 | 94.13 Neigh | 0.0037301 | 0.0037301 | 0.0037301 | 0.0 | 0.24 Comm | 0.0023794 | 0.0023794 | 0.0023794 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.08688 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907 -10.035977 -10.035977 65.391731 26.65873 46.825412 122.69105 -10.035977 0 1908 -10.035977 -10.035977 65.391731 26.65873 46.825412 122.69105 -10.035977 0 Loop time of 1.5817 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 = -10.0359774802 -10.0359774802 -10.0359774802 Force two-norm initial, final = 0.392141 0.392141 Force max component initial, final = 0.322086 0.322086 Final line search alpha, max atom move = 5.92187e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4885 | 1.4885 | 1.4885 | 0.0 | 94.11 Neigh | 0.044603 | 0.044603 | 0.044603 | 0.0 | 2.82 Comm | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908 -10.033669 -10.033669 70.115337 25.176144 47.890785 137.27908 -10.033669 0 1909 -10.033669 -10.033669 70.115337 25.176144 47.890785 137.27908 -10.033669 0 Loop time of 1.5283 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 = -10.0336689744 -10.0336689744 -10.0336689744 Force two-norm initial, final = 0.421975 0.421975 Force max component initial, final = 0.360382 0.360382 Final line search alpha, max atom move = 5.29258e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4395 | 1.4395 | 1.4395 | 0.0 | 94.19 Neigh | 0.040513 | 0.040513 | 0.040513 | 0.0 | 2.65 Comm | 0.0022826 | 0.0022826 | 0.0022826 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.04598 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909 -10.031949 -10.031949 73.72826 23.88851 48.71538 148.58089 -10.031949 0 1910 -10.031949 -10.031949 73.72826 23.88851 48.71538 148.58089 -10.031949 0 Loop time of 1.53023 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 = -10.0319494983 -10.0319494983 -10.0319494983 Force two-norm initial, final = 0.446042 0.446042 Force max component initial, final = 0.390051 0.390051 Final line search alpha, max atom move = 4.89e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4415 | 1.4415 | 1.4415 | 0.0 | 94.20 Neigh | 0.040347 | 0.040347 | 0.040347 | 0.0 | 2.64 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Other | | 0.02565 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910 -10.030823 -10.030823 76.062557 23.054934 49.23912 155.89362 -10.030823 0 1911 -10.030823 -10.030823 76.062557 23.054934 49.23912 155.89362 -10.030823 0 Loop time of 1.54715 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 = -10.0308227335 -10.0308227335 -10.0308227335 Force two-norm initial, final = 0.462019 0.462019 Force max component initial, final = 0.409248 0.409248 Final line search alpha, max atom move = 4.66062e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 93.18 Neigh | 0.019975 | 0.019975 | 0.019975 | 0.0 | 1.29 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.06268 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911 -10.030603 -10.030603 76.770939 22.653407 49.284304 158.37511 -10.030603 0 1912 -10.030603 -10.030603 76.770939 22.653407 49.284304 158.37511 -10.030603 0 Loop time of 1.62181 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 = -10.0306034043 -10.0306034043 -10.0306034043 Force two-norm initial, final = 0.467343 0.467343 Force max component initial, final = 0.415763 0.415763 Final line search alpha, max atom move = 4.58759e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4921 | 1.4921 | 1.4921 | 0.0 | 92.00 Neigh | 0.0036461 | 0.0036461 | 0.0036461 | 0.0 | 0.22 Comm | 0.0024216 | 0.0024216 | 0.0024216 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.1236 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912 -10.0309 -10.0309 76.111876 22.849017 49.216241 156.27037 -10.0309 0 1913 -10.0309 -10.0309 76.111876 22.849017 49.216241 156.27037 -10.0309 0 Loop time of 1.51263 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 = -10.0308999953 -10.0308999953 -10.0308999953 Force two-norm initial, final = 0.462735 0.462735 Force max component initial, final = 0.410237 0.410237 Final line search alpha, max atom move = 4.64938e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 96.81 Neigh | 0.003613 | 0.003613 | 0.003613 | 0.0 | 0.24 Comm | 0.022904 | 0.022904 | 0.022904 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.02171 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9075 ave 9075 max 9075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913 -10.032001 -10.032001 73.897346 23.62648 48.70739 149.35817 -10.032001 0 1914 -10.032001 -10.032001 73.897346 23.62648 48.70739 149.35817 -10.032001 0 Loop time of 1.60437 on 1 procs for 1 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0320011305 -10.0320011305 -10.0320011305 Force two-norm initial, final = 0.447578 0.447578 Force max component initial, final = 0.392092 0.392092 Final line search alpha, max atom move = 4.86455e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 96.75 Neigh | 0.044465 | 0.044465 | 0.044465 | 0.0 | 2.77 Comm | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.005285 | | | 0.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914 -10.033746 -10.033746 70.350469 24.767394 47.90297 138.38104 -10.033746 0 1915 -10.033746 -10.033746 70.350469 24.767394 47.90297 138.38104 -10.033746 0 Loop time of 1.52881 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 = -10.0337456815 -10.0337456815 -10.0337456815 Force two-norm initial, final = 0.424065 0.424065 Force max component initial, final = 0.363275 0.363275 Final line search alpha, max atom move = 5.25043e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 95.25 Neigh | 0.044504 | 0.044504 | 0.044504 | 0.0 | 2.91 Comm | 0.0023105 | 0.0023105 | 0.0023105 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68486 ave 68486 max 68486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68486 Ave neighs/atom = 590.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915 -10.036004 -10.036004 65.729717 26.230247 46.853718 124.10519 -10.036004 0 1916 -10.036004 -10.036004 65.729717 26.230247 46.853718 124.10519 -10.036004 0 Loop time of 1.6067 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 = -10.0360035591 -10.0360035591 -10.0360035591 Force two-norm initial, final = 0.394705 0.394705 Force max component initial, final = 0.325798 0.325798 Final line search alpha, max atom move = 5.85439e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 98.00 Neigh | 0.0037072 | 0.0037072 | 0.0037072 | 0.0 | 0.23 Comm | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916 -10.038577 -10.038577 60.389279 27.904543 45.615087 107.64821 -10.038577 0 1917 -10.038577 -10.038577 60.389279 27.904543 45.615087 107.64821 -10.038577 0 Loop time of 1.52842 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 = -10.0385773804 -10.0385773804 -10.0385773804 Force two-norm initial, final = 0.362976 0.362976 Force max component initial, final = 0.282596 0.282596 Final line search alpha, max atom move = 6.74939e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 99.25 Neigh | 0.0036061 | 0.0036061 | 0.0036061 | 0.0 | 0.24 Comm | 0.0023859 | 0.0023859 | 0.0023859 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005414 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68462 ave 68462 max 68462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68462 Ave neighs/atom = 590.19 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 : 1917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917 -10.041362 -10.041362 54.639916 29.472789 44.309222 90.137735 -10.041362 0 1918 -10.041362 -10.041362 54.639916 29.472789 44.309222 90.137735 -10.041362 0 Loop time of 1.50815 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 = -10.0413621399 -10.0413621399 -10.0413621399 Force two-norm initial, final = 0.332308 0.332308 Force max component initial, final = 0.236627 0.236627 Final line search alpha, max atom move = 8.06056e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 96.55 Neigh | 0.0035779 | 0.0035779 | 0.0035779 | 0.0 | 0.24 Comm | 0.0022945 | 0.0022945 | 0.0022945 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04605 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 1918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918 -10.044144 -10.044144 48.884086 30.835683 43.061549 72.755025 -10.044144 0 1919 -10.044144 -10.044144 48.884086 30.835683 43.061549 72.755025 -10.044144 0 Loop time of 1.68398 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 = -10.0441439001 -10.0441439001 -10.0441439001 Force two-norm initial, final = 0.305962 0.305962 Force max component initial, final = 0.190995 0.190995 Final line search alpha, max atom move = 9.98639e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6155 | 1.6155 | 1.6155 | 0.0 | 95.94 Neigh | 0.024023 | 0.024023 | 0.024023 | 0.0 | 1.43 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919 -10.04668 -10.04668 43.537626 32.037986 41.906437 56.668456 -10.04668 0 1920 -10.04668 -10.04668 43.537626 32.037986 41.906437 56.668456 -10.04668 0 Loop time of 1.7727 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 = -10.0466803235 -10.0466803235 -10.0466803235 Force two-norm initial, final = 0.286256 0.286256 Force max component initial, final = 0.148765 0.148765 Final line search alpha, max atom move = 1.28212e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6792 | 1.6792 | 1.6792 | 0.0 | 94.73 Neigh | 0.044512 | 0.044512 | 0.044512 | 0.0 | 2.51 Comm | 0.022953 | 0.022953 | 0.022953 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920 -10.048908 -10.048908 38.85725 32.982289 40.866609 42.722853 -10.048908 0 1921 -10.048908 -10.048908 38.85725 32.982289 40.866609 42.722853 -10.048908 0 Loop time of 1.77564 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 = -10.0489083259 -10.0489083259 -10.0489083259 Force two-norm initial, final = 0.273482 0.273482 Force max component initial, final = 0.112155 0.112155 Final line search alpha, max atom move = 8.50318e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.723 | 1.723 | 1.723 | 0.0 | 97.03 Neigh | 0.0035992 | 0.0035992 | 0.0035992 | 0.0 | 0.20 Comm | 0.022854 | 0.022854 | 0.022854 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921 -10.050617 -10.050617 35.178463 33.636564 40.098726 31.800098 -10.050617 0 1922 -10.050617 -10.050617 35.178463 33.636564 40.098726 31.800098 -10.050617 0 Loop time of 1.74776 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 = -10.0506173384 -10.0506173384 -10.0506173384 Force two-norm initial, final = 0.266765 0.266765 Force max component initial, final = 0.105266 0.105266 Final line search alpha, max atom move = 9.05964e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 94.66 Neigh | 0.044268 | 0.044268 | 0.044268 | 0.0 | 2.53 Comm | 0.022864 | 0.022864 | 0.022864 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922 -10.051728 -10.051728 32.695475 34.126339 39.596652 24.363433 -10.051728 0 1923 -10.051728 -10.051728 32.695475 34.126339 39.596652 24.363433 -10.051728 0 Loop time of 1.60424 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 = -10.0517281995 -10.0517281995 -10.0517281995 Force two-norm initial, final = 0.264041 0.264041 Force max component initial, final = 0.103948 0.103948 Final line search alpha, max atom move = 9.17452e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5147 | 1.5147 | 1.5147 | 0.0 | 94.42 Neigh | 0.020167 | 0.020167 | 0.020167 | 0.0 | 1.26 Comm | 0.0024405 | 0.0024405 | 0.0024405 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.06688 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923 -10.052329 -10.052329 31.429438 34.24806 39.364499 20.675756 -10.052329 0 1924 -10.052329 -10.052329 31.429438 34.24806 39.364499 20.675756 -10.052329 0 Loop time of 1.62973 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 = -10.0523286451 -10.0523286451 -10.0523286451 Force two-norm initial, final = 0.263144 0.263144 Force max component initial, final = 0.103339 0.103339 Final line search alpha, max atom move = 9.22862e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.622 | 1.622 | 1.622 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.005534 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924 -10.052285 -10.052285 31.521887 34.107413 39.485534 20.972713 -10.052285 0 1925 -10.052285 -10.052285 31.521887 34.107413 39.485534 20.972713 -10.052285 0 Loop time of 1.58178 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 = -10.0522848415 -10.0522848415 -10.0522848415 Force two-norm initial, final = 0.263194 0.263194 Force max component initial, final = 0.103656 0.103656 Final line search alpha, max atom move = 9.20033e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5739 | 1.5739 | 1.5739 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021977 | 0.0021977 | 0.0021977 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.005641 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925 -10.051591 -10.051591 32.967267 33.825358 39.871664 25.204778 -10.051591 0 1926 -10.051591 -10.051591 32.967267 33.825358 39.871664 25.204778 -10.051591 0 Loop time of 1.60327 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 = -10.0515914223 -10.0515914223 -10.0515914223 Force two-norm initial, final = 0.264294 0.264294 Force max component initial, final = 0.10467 0.10467 Final line search alpha, max atom move = 9.11124e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5139 | 1.5139 | 1.5139 | 0.0 | 94.43 Neigh | 0.044463 | 0.044463 | 0.044463 | 0.0 | 2.77 Comm | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04236 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 1926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926 -10.050368 -10.050368 35.615969 33.26751 40.512505 33.067892 -10.050368 0 1927 -10.050368 -10.050368 35.615969 33.26751 40.512505 33.067892 -10.050368 0 Loop time of 1.41557 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 = -10.0503681889 -10.0503681889 -10.0503681889 Force two-norm initial, final = 0.267488 0.267488 Force max component initial, final = 0.106352 0.106352 Final line search alpha, max atom move = 8.96711e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3876 | 1.3876 | 1.3876 | 0.0 | 98.02 Neigh | 0.0035942 | 0.0035942 | 0.0035942 | 0.0 | 0.25 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.005571 | | | 0.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927 -10.048589 -10.048589 39.382649 32.461125 41.375346 44.311477 -10.048589 0 1928 -10.048589 -10.048589 39.382649 32.461125 41.375346 44.311477 -10.048589 0 Loop time of 1.38943 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 = -10.0485891221 -10.0485891221 -10.0485891221 Force two-norm initial, final = 0.274832 0.274832 Force max component initial, final = 0.116325 0.116325 Final line search alpha, max atom move = 1.63967e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.378 | 1.378 | 1.378 | 0.0 | 99.18 Neigh | 0.0036407 | 0.0036407 | 0.0036407 | 0.0 | 0.26 Comm | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.005344 | | | 0.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928 -10.049612 -10.049612 37.124752 31.990695 41.680194 37.703366 -10.049612 0 1929 -10.049612 -10.049612 37.124752 31.990695 41.680194 37.703366 -10.049612 0 Loop time of 1.58185 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 = -10.0496123218 -10.0496123218 -10.0496123218 Force two-norm initial, final = 0.27023 0.27023 Force max component initial, final = 0.109418 0.109418 Final line search alpha, max atom move = 8.71589e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5295 | 1.5295 | 1.5295 | 0.0 | 96.69 Neigh | 0.044365 | 0.044365 | 0.044365 | 0.0 | 2.80 Comm | 0.002425 | 0.002425 | 0.002425 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005542 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929 -10.047644 -10.047644 41.184459 30.980284 42.89696 49.676135 -10.047644 0 1930 -10.047644 -10.047644 41.184459 30.980284 42.89696 49.676135 -10.047644 0 Loop time of 1.51223 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 = -10.047643705 -10.047643705 -10.047643705 Force two-norm initial, final = 0.279756 0.279756 Force max component initial, final = 0.130409 0.130409 Final line search alpha, max atom move = 1.46259e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 97.88 Neigh | 0.003643 | 0.003643 | 0.003643 | 0.0 | 0.24 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.005453 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930 -10.04547 -10.04547 45.772656 29.698431 44.245319 63.374217 -10.04547 0 1931 -10.04547 -10.04547 45.772656 29.698431 44.245319 63.374217 -10.04547 0 Loop time of 1.51059 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 = -10.0454702263 -10.0454702263 -10.0454702263 Force two-norm initial, final = 0.294499 0.294499 Force max component initial, final = 0.166368 0.166368 Final line search alpha, max atom move = 1.14646e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4423 | 1.4423 | 1.4423 | 0.0 | 95.48 Neigh | 0.040281 | 0.040281 | 0.040281 | 0.0 | 2.67 Comm | 0.0022697 | 0.0022697 | 0.0022697 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.02564 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931 -10.043083 -10.043083 50.691469 28.300496 45.724287 78.049623 -10.043083 0 1932 -10.043083 -10.043083 50.691469 28.300496 45.724287 78.049623 -10.043083 0 Loop time of 1.52844 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 = -10.0430827666 -10.0430827666 -10.0430827666 Force two-norm initial, final = 0.314436 0.314436 Force max component initial, final = 0.204894 0.204894 Final line search alpha, max atom move = 9.30895e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4231 | 1.4231 | 1.4231 | 0.0 | 93.11 Neigh | 0.003649 | 0.003649 | 0.003649 | 0.0 | 0.24 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.08299 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932 -10.040781 -10.040781 55.493844 26.809084 47.100766 92.571684 -10.040781 0 1933 -10.040781 -10.040781 55.493844 26.809084 47.100766 92.571684 -10.040781 0 Loop time of 1.52874 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 = -10.0407808099 -10.0407808099 -10.0407808099 Force two-norm initial, final = 0.337464 0.337464 Force max component initial, final = 0.243017 0.243017 Final line search alpha, max atom move = 7.84862e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 93.13 Neigh | 0.044442 | 0.044442 | 0.044442 | 0.0 | 2.91 Comm | 0.022741 | 0.022741 | 0.022741 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.03786 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933 -10.038632 -10.038632 59.909128 25.457497 48.401964 105.86792 -10.038632 0 1934 -10.038632 -10.038632 59.909128 25.457497 48.401964 105.86792 -10.038632 0 Loop time of 1.50721 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 = -10.0386322349 -10.0386322349 -10.0386322349 Force two-norm initial, final = 0.361053 0.361053 Force max component initial, final = 0.277922 0.277922 Final line search alpha, max atom move = 6.86289e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4755 | 1.4755 | 1.4755 | 0.0 | 97.90 Neigh | 0.003684 | 0.003684 | 0.003684 | 0.0 | 0.24 Comm | 0.0023265 | 0.0023265 | 0.0023265 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02563 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934 -10.036932 -10.036932 63.509335 24.209921 49.412358 116.90573 -10.036932 0 1935 -10.036932 -10.036932 63.509335 24.209921 49.412358 116.90573 -10.036932 0 Loop time of 1.49185 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 = -10.0369320894 -10.0369320894 -10.0369320894 Force two-norm initial, final = 0.381976 0.381976 Force max component initial, final = 0.306898 0.306898 Final line search alpha, max atom move = 6.21492e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 96.50 Neigh | 0.0036891 | 0.0036891 | 0.0036891 | 0.0 | 0.25 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935 -10.035717 -10.035717 66.095276 23.221146 50.219848 124.84483 -10.035717 0 1936 -10.035717 -10.035717 66.095276 23.221146 50.219848 124.84483 -10.035717 0 Loop time of 1.5874 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 = -10.0357167713 -10.0357167713 -10.0357167713 Force two-norm initial, final = 0.397757 0.397757 Force max component initial, final = 0.32774 0.32774 Final line search alpha, max atom move = 5.81971e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5066 | 1.5066 | 1.5066 | 0.0 | 94.91 Neigh | 0.03629 | 0.03629 | 0.03629 | 0.0 | 2.29 Comm | 0.0023704 | 0.0023704 | 0.0023704 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.0421 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 1936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936 -10.035063 -10.035063 67.483591 22.680649 50.612336 129.15779 -10.035063 0 1937 -10.035063 -10.035063 67.483591 22.680649 50.612336 129.15779 -10.035063 0 Loop time of 1.53048 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 = -10.0350626826 -10.0350626826 -10.0350626826 Force two-norm initial, final = 0.406517 0.406517 Force max component initial, final = 0.339062 0.339062 Final line search alpha, max atom move = 5.62537e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 95.50 Neigh | 0.020048 | 0.020048 | 0.020048 | 0.0 | 1.31 Comm | 0.043318 | 0.043318 | 0.043318 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.005496 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937 -10.035143 -10.035143 67.474863 22.533008 50.632663 129.25892 -10.035143 0 1938 -10.035143 -10.035143 67.474863 22.533008 50.632663 129.25892 -10.035143 0 Loop time of 1.51606 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 = -10.0351427568 -10.0351427568 -10.0351427568 Force two-norm initial, final = 0.406657 0.406657 Force max component initial, final = 0.339327 0.339327 Final line search alpha, max atom move = 5.62097e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4844 | 1.4844 | 1.4844 | 0.0 | 97.91 Neigh | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 0.24 Comm | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Other | | 0.02562 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938 -10.035782 -10.035782 66.198334 22.980851 50.258024 125.35613 -10.035782 0 1939 -10.035782 -10.035782 66.198334 22.980851 50.258024 125.35613 -10.035782 0 Loop time of 1.53424 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 = -10.0357821065 -10.0357821065 -10.0357821065 Force two-norm initial, final = 0.398671 0.398671 Force max component initial, final = 0.329082 0.329082 Final line search alpha, max atom move = 5.79597e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4042 | 1.4042 | 1.4042 | 0.0 | 91.52 Neigh | 0.040376 | 0.040376 | 0.040376 | 0.0 | 2.63 Comm | 0.063748 | 0.063748 | 0.063748 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939 -10.036971 -10.036971 63.721838 23.820977 49.557362 117.78717 -10.036971 0 1940 -10.036971 -10.036971 63.721838 23.820977 49.557362 117.78717 -10.036971 0 Loop time of 1.52503 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 = -10.0369705724 -10.0369705724 -10.0369705724 Force two-norm initial, final = 0.383581 0.383581 Force max component initial, final = 0.309212 0.309212 Final line search alpha, max atom move = 6.16842e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4361 | 1.4361 | 1.4361 | 0.0 | 94.17 Neigh | 0.04458 | 0.04458 | 0.04458 | 0.0 | 2.92 Comm | 0.018597 | 0.018597 | 0.018597 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940 -10.038675 -10.038675 60.188946 25.013449 48.515231 107.03816 -10.038675 0 1941 -10.038675 -10.038675 60.188946 25.013449 48.515231 107.03816 -10.038675 0 Loop time of 1.53191 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 = -10.038675402 -10.038675402 -10.038675402 Force two-norm initial, final = 0.363003 0.363003 Force max component initial, final = 0.280994 0.280994 Final line search alpha, max atom move = 6.78786e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4469 | 1.4469 | 1.4469 | 0.0 | 94.45 Neigh | 0.040473 | 0.040473 | 0.040473 | 0.0 | 2.64 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941 -10.040729 -10.040729 55.893702 26.451306 47.281743 93.948058 -10.040729 0 1942 -10.040729 -10.040729 55.893702 26.451306 47.281743 93.948058 -10.040729 0 Loop time of 1.5314 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 = -10.0407291785 -10.0407291785 -10.0407291785 Force two-norm initial, final = 0.339656 0.339656 Force max component initial, final = 0.24663 0.24663 Final line search alpha, max atom move = 7.73364e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4423 | 1.4423 | 1.4423 | 0.0 | 94.18 Neigh | 0.044707 | 0.044707 | 0.044707 | 0.0 | 2.92 Comm | 0.018659 | 0.018659 | 0.018659 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942 -10.043036 -10.043036 51.109624 27.94828 45.889778 79.490815 -10.043036 0 1943 -10.043036 -10.043036 51.109624 27.94828 45.889778 79.490815 -10.043036 0 Loop time of 1.52992 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 = -10.0430356209 -10.0430356209 -10.0430356209 Force two-norm initial, final = 0.316389 0.316389 Force max component initial, final = 0.208677 0.208677 Final line search alpha, max atom move = 9.14018e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4408 | 1.4408 | 1.4408 | 0.0 | 94.18 Neigh | 0.040439 | 0.040439 | 0.040439 | 0.0 | 2.64 Comm | 0.0023675 | 0.0023675 | 0.0023675 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943 -10.045429 -10.045429 46.181076 29.306435 44.406212 64.830582 -10.045429 0 1944 -10.045429 -10.045429 46.181076 29.306435 44.406212 64.830582 -10.045429 0 Loop time of 1.53047 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 = -10.0454286865 -10.0454286865 -10.0454286865 Force two-norm initial, final = 0.296054 0.296054 Force max component initial, final = 0.170192 0.170192 Final line search alpha, max atom move = 1.12071e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 95.50 Neigh | 0.04054 | 0.04054 | 0.04054 | 0.0 | 2.65 Comm | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944 -10.047587 -10.047587 41.572806 30.598313 43.123209 50.996897 -10.047587 0 1945 -10.047587 -10.047587 41.572806 30.598313 43.123209 50.996897 -10.047587 0 Loop time of 1.50964 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 = -10.0475867074 -10.0475867074 -10.0475867074 Force two-norm initial, final = 0.280819 0.280819 Force max component initial, final = 0.133876 0.133876 Final line search alpha, max atom move = 1.42471e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4982 | 1.4982 | 1.4982 | 0.0 | 99.24 Neigh | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.24 Comm | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.005367 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945 -10.049477 -10.049477 37.516705 31.761815 41.93156 38.85674 -10.049477 0 1946 -10.049477 -10.049477 37.516705 31.761815 41.93156 38.85674 -10.049477 0 Loop time of 1.59506 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 = -10.0494772948 -10.0494772948 -10.0494772948 Force two-norm initial, final = 0.270966 0.270966 Force max component initial, final = 0.110078 0.110078 Final line search alpha, max atom move = 8.66364e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 95.43 Neigh | 0.003686 | 0.003686 | 0.003686 | 0.0 | 0.23 Comm | 0.0024161 | 0.0024161 | 0.0024161 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.06667 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68518 ave 68518 max 68518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68518 Ave neighs/atom = 590.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946 -10.050994 -10.050994 34.27694 32.698246 40.886421 29.246152 -10.050994 0 1947 -10.050994 -10.050994 34.27694 32.698246 40.886421 29.246152 -10.050994 0 Loop time of 1.6034 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 = -10.0509936646 -10.0509936646 -10.0509936646 Force two-norm initial, final = 0.265708 0.265708 Force max component initial, final = 0.107334 0.107334 Final line search alpha, max atom move = 8.8851e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5508 | 1.5508 | 1.5508 | 0.0 | 96.72 Neigh | 0.044503 | 0.044503 | 0.044503 | 0.0 | 2.78 Comm | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.005618 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947 -10.05199 -10.05199 32.11414 33.467177 40.103558 22.771684 -10.05199 0 1948 -10.05199 -10.05199 32.11414 33.467177 40.103558 22.771684 -10.05199 0 Loop time of 1.60824 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 = -10.0519896075 -10.0519896075 -10.0519896075 Force two-norm initial, final = 0.263595 0.263595 Force max component initial, final = 0.105279 0.105279 Final line search alpha, max atom move = 9.05855e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5555 | 1.5555 | 1.5555 | 0.0 | 96.72 Neigh | 0.044448 | 0.044448 | 0.044448 | 0.0 | 2.76 Comm | 0.0025501 | 0.0025501 | 0.0025501 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.005695 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948 -10.05237 -10.05237 31.209501 34.049211 39.622751 19.956542 -10.05237 0 1949 -10.05237 -10.05237 31.209501 34.049211 39.622751 19.956542 -10.05237 0 Loop time of 1.55929 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 = -10.0523704007 -10.0523704007 -10.0523704007 Force two-norm initial, final = 0.263133 0.263133 Force max component initial, final = 0.104017 0.104017 Final line search alpha, max atom move = 9.16847e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5312 | 1.5312 | 1.5312 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021474 | 0.0021474 | 0.0021474 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949 -10.052208 -10.052208 31.572739 34.302572 39.441696 20.973949 -10.052208 0 1950 -10.052208 -10.052208 31.572739 34.302572 39.441696 20.973949 -10.052208 0 Loop time of 1.57985 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 = -10.0522076408 -10.0522076408 -10.0522076408 Force two-norm initial, final = 0.263335 0.263335 Force max component initial, final = 0.103541 0.103541 Final line search alpha, max atom move = 9.21056e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5312 | 1.5312 | 1.5312 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.02599 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950 -10.051466 -10.051466 33.246918 34.283764 39.501435 25.955554 -10.051466 0 1951 -10.051466 -10.051466 33.246918 34.283764 39.501435 25.955554 -10.051466 0 Loop time of 1.58047 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 = -10.0514664399 -10.0514664399 -10.0514664399 Force two-norm initial, final = 0.264534 0.264534 Force max component initial, final = 0.103698 0.103698 Final line search alpha, max atom move = 9.19663e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5485 | 1.5485 | 1.5485 | 0.0 | 97.97 Neigh | 0.0036118 | 0.0036118 | 0.0036118 | 0.0 | 0.23 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.005643 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951 -10.050035 -10.050035 36.283855 34.129009 39.915008 34.807548 -10.050035 0 1952 -10.050035 -10.050035 36.283855 34.129009 39.915008 34.807548 -10.050035 0 Loop time of 1.59311 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 = -10.0500354964 -10.0500354964 -10.0500354964 Force two-norm initial, final = 0.268506 0.268506 Force max component initial, final = 0.104784 0.104784 Final line search alpha, max atom move = 9.10134e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 95.94 Neigh | 0.0037417 | 0.0037417 | 0.0037417 | 0.0 | 0.23 Comm | 0.0024135 | 0.0024135 | 0.0024135 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.0585 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952 -10.048039 -10.048039 40.506044 33.642688 40.562508 47.312936 -10.048039 0 1953 -10.048039 -10.048039 40.506044 33.642688 40.562508 47.312936 -10.048039 0 Loop time of 1.5288 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 = -10.048039179 -10.048039179 -10.048039179 Force two-norm initial, final = 0.277369 0.277369 Force max component initial, final = 0.124205 0.124205 Final line search alpha, max atom move = 1.53565e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4969 | 1.4969 | 1.4969 | 0.0 | 97.91 Neigh | 0.0037234 | 0.0037234 | 0.0037234 | 0.0 | 0.24 Comm | 0.0024006 | 0.0024006 | 0.0024006 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953 -10.045493 -10.045493 45.770836 32.885042 41.436285 62.991182 -10.045493 0 1954 -10.045493 -10.045493 45.770836 32.885042 41.436285 62.991182 -10.045493 0 Loop time of 1.53059 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 = -10.0454925606 -10.0454925606 -10.0454925606 Force two-norm initial, final = 0.29355 0.29355 Force max component initial, final = 0.165363 0.165363 Final line search alpha, max atom move = 1.15343e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 94.17 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 0.24 Comm | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.08302 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954 -10.042609 -10.042609 51.73978 31.767213 42.511106 80.941021 -10.042609 0 1955 -10.042609 -10.042609 51.73978 31.767213 42.511106 80.941021 -10.042609 0 Loop time of 1.53351 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 = -10.0426092687 -10.0426092687 -10.0426092687 Force two-norm initial, final = 0.317842 0.317842 Force max component initial, final = 0.212484 0.212484 Final line search alpha, max atom move = 8.97642e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 95.52 Neigh | 0.044636 | 0.044636 | 0.044636 | 0.0 | 2.91 Comm | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.02171 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9045 ave 9045 max 9045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 1955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955 -10.039522 -10.039522 58.098412 30.356972 43.681317 100.25695 -10.039522 0 1956 -10.039522 -10.039522 58.098412 30.356972 43.681317 100.25695 -10.039522 0 Loop time of 1.53529 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 = -10.0395222042 -10.0395222042 -10.0395222042 Force two-norm initial, final = 0.349478 0.349478 Force max component initial, final = 0.263192 0.263192 Final line search alpha, max atom move = 7.24698e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5035 | 1.5035 | 1.5035 | 0.0 | 97.93 Neigh | 0.0036638 | 0.0036638 | 0.0036638 | 0.0 | 0.24 Comm | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956 -10.036395 -10.036395 64.482355 28.791988 44.829408 119.82567 -10.036395 0 1957 -10.036395 -10.036395 64.482355 28.791988 44.829408 119.82567 -10.036395 0 Loop time of 1.52943 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 = -10.0363947534 -10.0363947534 -10.0363947534 Force two-norm initial, final = 0.385952 0.385952 Force max component initial, final = 0.314563 0.314563 Final line search alpha, max atom move = 6.06348e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 97.92 Neigh | 0.0036659 | 0.0036659 | 0.0036659 | 0.0 | 0.24 Comm | 0.022719 | 0.022719 | 0.022719 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.005399 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957 -10.033521 -10.033521 70.415974 27.07981 45.954207 138.21391 -10.033521 0 1958 -10.033521 -10.033521 70.415974 27.07981 45.954207 138.21391 -10.033521 0 Loop time of 1.54731 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 = -10.0335205452 -10.0335205452 -10.0335205452 Force two-norm initial, final = 0.423255 0.423255 Force max component initial, final = 0.362836 0.362836 Final line search alpha, max atom move = 5.25678e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4581 | 1.4581 | 1.4581 | 0.0 | 94.24 Neigh | 0.02405 | 0.02405 | 0.02405 | 0.0 | 1.55 Comm | 0.0023806 | 0.0023806 | 0.0023806 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.06267 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 1958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958 -10.031049 -10.031049 75.539465 25.442206 46.879014 154.29718 -10.031049 0 1959 -10.031049 -10.031049 75.539465 25.442206 46.879014 154.29718 -10.031049 0 Loop time of 1.51361 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 = -10.0310487589 -10.0310487589 -10.0310487589 Force two-norm initial, final = 0.457698 0.457698 Force max component initial, final = 0.405057 0.405057 Final line search alpha, max atom move = 4.70884e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 97.90 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.25 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.00 Other | | 0.005228 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959 -10.029128 -10.029128 79.518949 24.043423 47.640291 166.87313 -10.029128 0 1960 -10.029128 -10.029128 79.518949 24.043423 47.640291 166.87313 -10.029128 0 Loop time of 1.53436 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 = -10.0291278504 -10.0291278504 -10.0291278504 Force two-norm initial, final = 0.485615 0.485615 Force max component initial, final = 0.438071 0.438071 Final line search alpha, max atom move = 4.35397e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 95.25 Neigh | 0.044624 | 0.044624 | 0.044624 | 0.0 | 2.91 Comm | 0.0024164 | 0.0024164 | 0.0024164 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960 -10.027911 -10.027911 82.061257 23.124547 48.133328 174.92589 -10.027911 0 1961 -10.027911 -10.027911 82.061257 23.124547 48.133328 174.92589 -10.027911 0 Loop time of 1.53138 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 = -10.0279113432 -10.0279113432 -10.0279113432 Force two-norm initial, final = 0.503869 0.503869 Force max component initial, final = 0.459211 0.459211 Final line search alpha, max atom move = 4.15353e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 96.86 Neigh | 0.040446 | 0.040446 | 0.040446 | 0.0 | 2.64 Comm | 0.0023363 | 0.0023363 | 0.0023363 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.005314 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 1961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961 -10.027484 -10.027484 82.986635 22.727599 48.324045 177.90826 -10.027484 0 1962 -10.027484 -10.027484 82.986635 22.727599 48.324045 177.90826 -10.027484 0 Loop time of 1.53324 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 = -10.0274838433 -10.0274838433 -10.0274838433 Force two-norm initial, final = 0.510684 0.510684 Force max component initial, final = 0.467041 0.467041 Final line search alpha, max atom move = 4.0839e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4482 | 1.4482 | 1.4482 | 0.0 | 94.45 Neigh | 0.024085 | 0.024085 | 0.024085 | 0.0 | 1.57 Comm | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.05852 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962 -10.027884 -10.027884 82.222612 22.937098 48.168102 175.56263 -10.027884 0 1963 -10.027884 -10.027884 82.222612 22.937098 48.168102 175.56263 -10.027884 0 Loop time of 1.5337 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 = -10.0278837479 -10.0278837479 -10.0278837479 Force two-norm initial, final = 0.505279 0.505279 Force max component initial, final = 0.460883 0.460883 Final line search alpha, max atom move = 4.13847e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4241 | 1.4241 | 1.4241 | 0.0 | 92.85 Neigh | 0.044446 | 0.044446 | 0.044446 | 0.0 | 2.90 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04229 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963 -10.02914 -10.02914 79.780115 23.740726 47.650579 167.94904 -10.02914 0 1964 -10.02914 -10.02914 79.780115 23.740726 47.650579 167.94904 -10.02914 0 Loop time of 1.51212 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 = -10.029140198 -10.029140198 -10.029140198 Force two-norm initial, final = 0.487907 0.487907 Force max component initial, final = 0.440896 0.440896 Final line search alpha, max atom move = 4.32608e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4807 | 1.4807 | 1.4807 | 0.0 | 97.92 Neigh | 0.003566 | 0.003566 | 0.003566 | 0.0 | 0.24 Comm | 0.0022612 | 0.0022612 | 0.0022612 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.00 Other | | 0.0256 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964 -10.031047 -10.031047 75.922418 24.992857 46.922171 155.85223 -10.031047 0 1965 -10.031047 -10.031047 75.922418 24.992857 46.922171 155.85223 -10.031047 0 Loop time of 1.52899 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 = -10.0310469989 -10.0310469989 -10.0310469989 Force two-norm initial, final = 0.460923 0.460923 Force max component initial, final = 0.40914 0.40914 Final line search alpha, max atom move = 4.66185e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 96.86 Neigh | 0.0036621 | 0.0036621 | 0.0036621 | 0.0 | 0.24 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.0257 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68510 ave 68510 max 68510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68510 Ave neighs/atom = 590.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965 -10.033553 -10.033553 70.857735 26.529852 45.949767 140.09359 -10.033553 0 1966 -10.033553 -10.033553 70.857735 26.529852 45.949767 140.09359 -10.033553 0 Loop time of 1.53426 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 = -10.0335526017 -10.0335526017 -10.0335526017 Force two-norm initial, final = 0.426893 0.426893 Force max component initial, final = 0.36777 0.36777 Final line search alpha, max atom move = 5.18625e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 95.26 Neigh | 0.044658 | 0.044658 | 0.044658 | 0.0 | 2.91 Comm | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68494 ave 68494 max 68494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68494 Ave neighs/atom = 590.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966 -10.036298 -10.036298 65.075767 28.337939 44.889948 121.99941 -10.036298 0 1967 -10.036298 -10.036298 65.075767 28.337939 44.889948 121.99941 -10.036298 0 Loop time of 1.53407 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 = -10.0362975963 -10.0362975963 -10.0362975963 Force two-norm initial, final = 0.389971 0.389971 Force max component initial, final = 0.32027 0.32027 Final line search alpha, max atom move = 5.95544e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 93.13 Neigh | 0.040437 | 0.040437 | 0.040437 | 0.0 | 2.64 Comm | 0.0023696 | 0.0023696 | 0.0023696 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.06254 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68486 ave 68486 max 68486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68486 Ave neighs/atom = 590.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967 -10.039393 -10.039393 58.735958 29.986612 43.663304 102.55796 -10.039393 0 1968 -10.039393 -10.039393 58.735958 29.986612 43.663304 102.55796 -10.039393 0 Loop time of 1.53382 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 = -10.0393928776 -10.0393928776 -10.0393928776 Force two-norm initial, final = 0.353251 0.353251 Force max component initial, final = 0.269233 0.269233 Final line search alpha, max atom move = 7.08439e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4202 | 1.4202 | 1.4202 | 0.0 | 92.59 Neigh | 0.044601 | 0.044601 | 0.044601 | 0.0 | 2.91 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968 -10.042473 -10.042473 52.368827 31.403668 42.535789 83.167025 -10.042473 0 1969 -10.042473 -10.042473 52.368827 31.403668 42.535789 83.167025 -10.042473 0 Loop time of 1.51639 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 = -10.0424731694 -10.0424731694 -10.0424731694 Force two-norm initial, final = 0.320911 0.320911 Force max component initial, final = 0.218328 0.218328 Final line search alpha, max atom move = 8.73616e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4479 | 1.4479 | 1.4479 | 0.0 | 95.48 Neigh | 0.0035839 | 0.0035839 | 0.0035839 | 0.0 | 0.24 Comm | 0.0023837 | 0.0023837 | 0.0023837 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.06247 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969 -10.045353 -10.045353 46.358101 32.583424 41.444982 65.045898 -10.045353 0 1970 -10.045353 -10.045353 46.358101 32.583424 41.444982 65.045898 -10.045353 0 Loop time of 1.53321 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 = -10.0453529997 -10.0453529997 -10.0453529997 Force two-norm initial, final = 0.295729 0.295729 Force max component initial, final = 0.170757 0.170757 Final line search alpha, max atom move = 1.117e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 95.25 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.24 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 1970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970 -10.047875 -10.047875 41.041459 33.47403 40.545667 49.10468 -10.047875 0 1971 -10.047875 -10.047875 41.041459 33.47403 40.545667 49.10468 -10.047875 0 Loop time of 1.53378 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 = -10.0478745915 -10.0478745915 -10.0478745915 Force two-norm initial, final = 0.27872 0.27872 Force max component initial, final = 0.128908 0.128908 Final line search alpha, max atom move = 1.47962e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 95.27 Neigh | 0.044395 | 0.044395 | 0.044395 | 0.0 | 2.89 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.005373 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 1971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971 -10.049891 -10.049891 36.712252 34.023086 39.893374 36.220297 -10.049891 0 1972 -10.049891 -10.049891 36.712252 34.023086 39.893374 36.220297 -10.049891 0 Loop time of 1.60127 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 = -10.0498907291 -10.0498907291 -10.0498907291 Force two-norm initial, final = 0.269156 0.269156 Force max component initial, final = 0.104727 0.104727 Final line search alpha, max atom move = 9.10628e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5527 | 1.5527 | 1.5527 | 0.0 | 96.97 Neigh | 0.040405 | 0.040405 | 0.040405 | 0.0 | 2.52 Comm | 0.0024352 | 0.0024352 | 0.0024352 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.00 Other | | 0.005642 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 1972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972 -10.051313 -10.051313 33.575408 34.373643 39.43554 26.917041 -10.051313 0 1973 -10.051313 -10.051313 33.575408 34.373643 39.43554 26.917041 -10.051313 0 Loop time of 1.60276 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 = -10.051312766 -10.051312766 -10.051312766 Force two-norm initial, final = 0.264849 0.264849 Force max component initial, final = 0.103525 0.103525 Final line search alpha, max atom move = 9.212e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5379 | 1.5379 | 1.5379 | 0.0 | 95.95 Neigh | 0.003619 | 0.003619 | 0.003619 | 0.0 | 0.23 Comm | 0.039166 | 0.039166 | 0.039166 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02202 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973 -10.052221 -10.052221 31.659451 34.28135 39.323837 21.373166 -10.052221 0 1974 -10.052221 -10.052221 31.659451 34.28135 39.323837 21.373166 -10.052221 0 Loop time of 1.56088 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 = -10.0522205675 -10.0522205675 -10.0522205675 Force two-norm initial, final = 0.263252 0.263252 Force max component initial, final = 0.103232 0.103232 Final line search alpha, max atom move = 9.23817e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5123 | 1.5123 | 1.5123 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022522 | 0.022522 | 0.022522 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974 -10.052431 -10.052431 31.143402 34.03511 39.496651 19.898446 -10.052431 0 1975 -10.052431 -10.052431 31.143402 34.03511 39.496651 19.898446 -10.052431 0 Loop time of 1.59587 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 = -10.0524311592 -10.0524311592 -10.0524311592 Force two-norm initial, final = 0.263004 0.263004 Force max component initial, final = 0.103686 0.103686 Final line search alpha, max atom move = 9.19774e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5674 | 1.5674 | 1.5674 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.005657 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975 -10.052072 -10.052072 31.919966 33.569816 39.956984 22.233098 -10.052072 0 1976 -10.052072 -10.052072 31.919966 33.569816 39.956984 22.233098 -10.052072 0 Loop time of 1.55653 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 = -10.0520723379 -10.0520723379 -10.0520723379 Force two-norm initial, final = 0.263444 0.263444 Force max component initial, final = 0.104894 0.104894 Final line search alpha, max atom move = 9.09178e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5079 | 1.5079 | 1.5079 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002147 | 0.002147 | 0.002147 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.04641 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976 -10.051058 -10.051058 33.996616 32.909331 40.699625 28.380893 -10.051058 0 1977 -10.051058 -10.051058 33.996616 32.909331 40.699625 28.380893 -10.051058 0 Loop time of 1.60238 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 = -10.051058141 -10.051058141 -10.051058141 Force two-norm initial, final = 0.265435 0.265435 Force max component initial, final = 0.106844 0.106844 Final line search alpha, max atom move = 8.92588e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 94.43 Neigh | 0.044361 | 0.044361 | 0.044361 | 0.0 | 2.77 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.02608 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977 -10.049631 -10.049631 37.085504 32.001664 41.668002 37.586847 -10.049631 0 1978 -10.049631 -10.049631 37.085504 32.001664 41.668002 37.586847 -10.049631 0 Loop time of 1.59607 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 = -10.0496308629 -10.0496308629 -10.0496308629 Force two-norm initial, final = 0.270155 0.270155 Force max component initial, final = 0.109386 0.109386 Final line search alpha, max atom move = 8.71844e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 95.68 Neigh | 0.040361 | 0.040361 | 0.040361 | 0.0 | 2.53 Comm | 0.0025177 | 0.0025177 | 0.0025177 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.02609 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 1978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978 -10.050541 -10.050541 34.974867 31.616726 41.913646 31.39423 -10.050541 0 1979 -10.050541 -10.050541 34.974867 31.616726 41.913646 31.39423 -10.050541 0 Loop time of 1.52912 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 = -10.0505410078 -10.0505410078 -10.0505410078 Force two-norm initial, final = 0.266886 0.266886 Force max component initial, final = 0.110031 0.110031 Final line search alpha, max atom move = 1.73347e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.51 Neigh | 0.040395 | 0.040395 | 0.040395 | 0.0 | 2.64 Comm | 0.0024326 | 0.0024326 | 0.0024326 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02572 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979 -10.048946 -10.048946 38.360011 30.512327 43.172572 41.395135 -10.048946 0 1980 -10.048946 -10.048946 38.360011 30.512327 43.172572 41.395135 -10.048946 0 Loop time of 1.60193 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 = -10.048945878 -10.048945878 -10.048945878 Force two-norm initial, final = 0.273093 0.273093 Force max component initial, final = 0.113336 0.113336 Final line search alpha, max atom move = 8.4146e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5126 | 1.5126 | 1.5126 | 0.0 | 94.42 Neigh | 0.04038 | 0.04038 | 0.04038 | 0.0 | 2.52 Comm | 0.0024452 | 0.0024452 | 0.0024452 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020434 | 0.020434 | 0.020434 | 0.0 | 1.28 Other | | 0.0261 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 1980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980 -10.047044 -10.047044 42.365248 29.230927 44.556366 53.30845 -10.047044 0 1981 -10.047044 -10.047044 42.365248 29.230927 44.556366 53.30845 -10.047044 0 Loop time of 1.53296 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 = -10.0470442402 -10.0470442402 -10.0470442402 Force two-norm initial, final = 0.283656 0.283656 Force max component initial, final = 0.139944 0.139944 Final line search alpha, max atom move = 1.36294e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4644 | 1.4644 | 1.4644 | 0.0 | 95.52 Neigh | 0.044569 | 0.044569 | 0.044569 | 0.0 | 2.91 Comm | 0.0023587 | 0.0023587 | 0.0023587 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.02161 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981 -10.045016 -10.045016 46.657492 27.841358 46.036487 66.094632 -10.045016 0 1982 -10.045016 -10.045016 46.657492 27.841358 46.036487 66.094632 -10.045016 0 Loop time of 1.50947 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 = -10.045015965 -10.045015965 -10.045015965 Force two-norm initial, final = 0.298446 0.298446 Force max component initial, final = 0.17351 0.17351 Final line search alpha, max atom move = 1.09927e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 95.46 Neigh | 0.040442 | 0.040442 | 0.040442 | 0.0 | 2.68 Comm | 0.0022995 | 0.0022995 | 0.0022995 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982 -10.042914 -10.042914 50.988156 26.476737 47.55391 78.93382 -10.042914 0 1983 -10.042914 -10.042914 50.988156 26.476737 47.55391 78.93382 -10.042914 0 Loop time of 1.50756 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 = -10.0429140459 -10.0429140459 -10.0429140459 Force two-norm initial, final = 0.316503 0.316503 Force max component initial, final = 0.207215 0.207215 Final line search alpha, max atom move = 9.20468e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4961 | 1.4961 | 1.4961 | 0.0 | 99.24 Neigh | 0.0037112 | 0.0037112 | 0.0037112 | 0.0 | 0.25 Comm | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.005253 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983 -10.041052 -10.041052 54.911353 25.183963 48.870537 90.67956 -10.041052 0 1984 -10.041052 -10.041052 54.911353 25.183963 48.870537 90.67956 -10.041052 0 Loop time of 1.52262 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 = -10.0410518379 -10.0410518379 -10.0410518379 Force two-norm initial, final = 0.335229 0.335229 Force max component initial, final = 0.23805 0.23805 Final line search alpha, max atom move = 8.01239e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4172 | 1.4172 | 1.4172 | 0.0 | 93.08 Neigh | 0.040319 | 0.040319 | 0.040319 | 0.0 | 2.65 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Other | | 0.02593 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984 -10.039455 -10.039455 58.215953 24.080403 49.980703 100.58675 -10.039455 0 1985 -10.039455 -10.039455 58.215953 24.080403 49.980703 100.58675 -10.039455 0 Loop time of 1.52802 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 = -10.0394550074 -10.0394550074 -10.0394550074 Force two-norm initial, final = 0.352497 0.352497 Force max component initial, final = 0.264058 0.264058 Final line search alpha, max atom move = 7.22322e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 94.17 Neigh | 0.040378 | 0.040378 | 0.040378 | 0.0 | 2.64 Comm | 0.0024304 | 0.0024304 | 0.0024304 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985 -10.038446 -10.038446 60.494881 23.114861 50.721948 107.64783 -10.038446 0 1986 -10.038446 -10.038446 60.494881 23.114861 50.721948 107.64783 -10.038446 0 Loop time of 1.52906 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 = -10.0384462469 -10.0384462469 -10.0384462469 Force two-norm initial, final = 0.365358 0.365358 Force max component initial, final = 0.282595 0.282595 Final line search alpha, max atom move = 6.74942e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 96.85 Neigh | 0.040489 | 0.040489 | 0.040489 | 0.0 | 2.65 Comm | 0.0023081 | 0.0023081 | 0.0023081 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.005256 | | | 0.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 1986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986 -10.037856 -10.037856 61.759448 22.626402 51.148209 111.50373 -10.037856 0 1987 -10.037856 -10.037856 61.759448 22.626402 51.148209 111.50373 -10.037856 0 Loop time of 1.51305 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 = -10.0378562533 -10.0378562533 -10.0378562533 Force two-norm initial, final = 0.372655 0.372655 Force max component initial, final = 0.292717 0.292717 Final line search alpha, max atom move = 6.51602e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 96.55 Neigh | 0.0036271 | 0.0036271 | 0.0036271 | 0.0 | 0.24 Comm | 0.022776 | 0.022776 | 0.022776 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 1987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987 -10.037973 -10.037973 61.726319 22.447892 51.147584 111.58348 -10.037973 0 1988 -10.037973 -10.037973 61.726319 22.447892 51.147584 111.58348 -10.037973 0 Loop time of 1.53849 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 = -10.0379731332 -10.0379731332 -10.0379731332 Force two-norm initial, final = 0.372693 0.372693 Force max component initial, final = 0.292926 0.292926 Final line search alpha, max atom move = 6.51136e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4903 | 1.4903 | 1.4903 | 0.0 | 96.87 Neigh | 0.0037177 | 0.0037177 | 0.0037177 | 0.0 | 0.24 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988 -10.038504 -10.038504 60.614127 22.868502 50.780272 108.19361 -10.038504 0 1989 -10.038504 -10.038504 60.614127 22.868502 50.780272 108.19361 -10.038504 0 Loop time of 1.52801 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 = -10.0385041263 -10.0385041263 -10.0385041263 Force two-norm initial, final = 0.366258 0.366258 Force max component initial, final = 0.284027 0.284027 Final line search alpha, max atom move = 6.71537e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 95.24 Neigh | 0.044538 | 0.044538 | 0.044538 | 0.0 | 2.91 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.005463 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 1989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989 -10.039562 -10.039562 58.392834 23.615914 50.07265 101.48994 -10.039562 0 1990 -10.039562 -10.039562 58.392834 23.615914 50.07265 101.48994 -10.039562 0 Loop time of 1.52102 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 = -10.0395615315 -10.0395615315 -10.0395615315 Force two-norm initial, final = 0.353887 0.353887 Force max component initial, final = 0.266429 0.266429 Final line search alpha, max atom move = 7.15894e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 92.57 Neigh | 0.003624 | 0.003624 | 0.003624 | 0.0 | 0.24 Comm | 0.063287 | 0.063287 | 0.063287 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04602 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990 -10.041082 -10.041082 55.221102 24.735568 49.026531 91.901207 -10.041082 0 1991 -10.041082 -10.041082 55.221102 24.735568 49.026531 91.901207 -10.041082 0 Loop time of 1.52151 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 = -10.0410820182 -10.0410820182 -10.0410820182 Force two-norm initial, final = 0.33707 0.33707 Force max component initial, final = 0.241257 0.241257 Final line search alpha, max atom move = 7.90588e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 92.58 Neigh | 0.0036359 | 0.0036359 | 0.0036359 | 0.0 | 0.24 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.08665 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991 -10.042849 -10.042849 51.419345 26.10236 47.780396 80.375278 -10.042849 0 1992 -10.042849 -10.042849 51.419345 26.10236 47.780396 80.375278 -10.042849 0 Loop time of 1.53375 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 = -10.0428493856 -10.0428493856 -10.0428493856 Force two-norm initial, final = 0.318549 0.318549 Force max component initial, final = 0.210999 0.210999 Final line search alpha, max atom move = 9.0396e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4038 | 1.4038 | 1.4038 | 0.0 | 91.53 Neigh | 0.044597 | 0.044597 | 0.044597 | 0.0 | 2.91 Comm | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.08293 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992 -10.044937 -10.044937 47.119738 27.469853 46.280449 67.608912 -10.044937 0 1993 -10.044937 -10.044937 47.119738 27.469853 46.280449 67.608912 -10.044937 0 Loop time of 1.53297 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 = -10.0449370265 -10.0449370265 -10.0449370265 Force two-norm initial, final = 0.300258 0.300258 Force max component initial, final = 0.177485 0.177485 Final line search alpha, max atom move = 1.07465e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 93.94 Neigh | 0.044512 | 0.044512 | 0.044512 | 0.0 | 2.90 Comm | 0.022701 | 0.022701 | 0.022701 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 1993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993 -10.047014 -10.047014 42.78016 28.800584 44.795655 54.744241 -10.047014 0 1994 -10.047014 -10.047014 42.78016 28.800584 44.795655 54.744241 -10.047014 0 Loop time of 1.5334 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 = -10.0470140792 -10.0470140792 -10.0470140792 Force two-norm initial, final = 0.28492 0.28492 Force max component initial, final = 0.143713 0.143713 Final line search alpha, max atom move = 1.32719e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4646 | 1.4646 | 1.4646 | 0.0 | 95.51 Neigh | 0.024104 | 0.024104 | 0.024104 | 0.0 | 1.57 Comm | 0.039159 | 0.039159 | 0.039159 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.005469 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994 -10.048965 -10.048965 38.697718 30.079074 43.361687 42.652392 -10.048965 0 1995 -10.048965 -10.048965 38.697718 30.079074 43.361687 42.652392 -10.048965 0 Loop time of 1.59978 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 = -10.0489647747 -10.0489647747 -10.0489647747 Force two-norm initial, final = 0.27375 0.27375 Force max component initial, final = 0.113832 0.113832 Final line search alpha, max atom move = 8.37791e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5265 | 1.5265 | 1.5265 | 0.0 | 95.42 Neigh | 0.044438 | 0.044438 | 0.044438 | 0.0 | 2.78 Comm | 0.0025253 | 0.0025253 | 0.0025253 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02621 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 1995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995 -10.050568 -10.050568 35.239537 31.260312 42.085394 32.372905 -10.050568 0 1996 -10.050568 -10.050568 35.239537 31.260312 42.085394 32.372905 -10.050568 0 Loop time of 1.50914 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 = -10.0505678216 -10.0505678216 -10.0505678216 Force two-norm initial, final = 0.267122 0.267122 Force max component initial, final = 0.110482 0.110482 Final line search alpha, max atom move = 1.7264e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 95.47 Neigh | 0.0036488 | 0.0036488 | 0.0036488 | 0.0 | 0.24 Comm | 0.018633 | 0.018633 | 0.018633 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 1996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996 -10.051781 -10.051781 32.614576 32.289789 41.001292 24.552648 -10.051781 0 1997 -10.051781 -10.051781 32.614576 32.289789 41.001292 24.552648 -10.051781 0 Loop time of 1.53029 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 = -10.0517809673 -10.0517809673 -10.0517809673 Force two-norm initial, final = 0.263941 0.263941 Force max component initial, final = 0.107636 0.107636 Final line search alpha, max atom move = 1.77204e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 93.94 Neigh | 0.023993 | 0.023993 | 0.023993 | 0.0 | 1.57 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.00 Other | | 0.04596 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 1997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997 -10.052439 -10.052439 31.094343 33.217149 40.195864 19.870015 -10.052439 0 1998 -10.052439 -10.052439 31.094343 33.217149 40.195864 19.870015 -10.052439 0 Loop time of 1.48981 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 = -10.0524392711 -10.0524392711 -10.0524392711 Force two-norm initial, final = 0.262968 0.262968 Force max component initial, final = 0.105521 0.105521 Final line search alpha, max atom move = 1.80755e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4621 | 1.4621 | 1.4621 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.02564 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998 -10.052485 -10.052485 30.830416 34.002902 39.649514 18.838831 -10.052485 0 1999 -10.052485 -10.052485 30.830416 34.002902 39.649514 18.838831 -10.052485 0 Loop time of 1.57833 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 = -10.0524854827 -10.0524854827 -10.0524854827 Force two-norm initial, final = 0.263018 0.263018 Force max component initial, final = 0.104087 0.104087 Final line search alpha, max atom move = 9.16228e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042925 | 0.042925 | 0.042925 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Other | | 0.005646 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999 -10.052108 -10.052108 31.744063 34.411982 39.333631 21.486577 -10.052108 0 2000 -10.052108 -10.052108 31.744063 34.411982 39.333631 21.486577 -10.052108 0 Loop time of 1.58237 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 = -10.0521080656 -10.0521080656 -10.0521080656 Force two-norm initial, final = 0.263411 0.263411 Force max component initial, final = 0.103258 0.103258 Final line search alpha, max atom move = 9.23587e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5543 | 1.5543 | 1.5543 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022505 | 0.022505 | 0.022505 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005529 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000 -10.051149 -10.051149 33.973741 34.518347 39.271906 28.13097 -10.051149 0 2001 -10.051149 -10.051149 33.973741 34.518347 39.271906 28.13097 -10.051149 0 Loop time of 1.60043 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 = -10.0511486644 -10.0511486644 -10.0511486644 Force two-norm initial, final = 0.265207 0.265207 Force max component initial, final = 0.103096 0.103096 Final line search alpha, max atom move = 9.25038e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5725 | 1.5725 | 1.5725 | 0.0 | 98.26 Neigh | 0.003655 | 0.003655 | 0.003655 | 0.0 | 0.23 Comm | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.02183 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001 -10.049445 -10.049445 37.611166 34.483975 39.556331 38.793191 -10.049445 0 2002 -10.049445 -10.049445 37.611166 34.483975 39.556331 38.793191 -10.049445 0 Loop time of 1.59954 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 = -10.0494450413 -10.0494450413 -10.0494450413 Force two-norm initial, final = 0.270774 0.270774 Force max component initial, final = 0.103842 0.103842 Final line search alpha, max atom move = 9.18387e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.547 | 1.547 | 1.547 | 0.0 | 96.71 Neigh | 0.0036831 | 0.0036831 | 0.0036831 | 0.0 | 0.23 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.02603 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002 -10.047146 -10.047146 42.460101 34.150729 40.076507 53.153068 -10.047146 0 2003 -10.047146 -10.047146 42.460101 34.150729 40.076507 53.153068 -10.047146 0 Loop time of 1.52983 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 = -10.0471459748 -10.0471459748 -10.0471459748 Force two-norm initial, final = 0.282601 0.282601 Force max component initial, final = 0.139536 0.139536 Final line search alpha, max atom move = 1.36692e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4773 | 1.4773 | 1.4773 | 0.0 | 96.57 Neigh | 0.0037098 | 0.0037098 | 0.0037098 | 0.0 | 0.24 Comm | 0.0024321 | 0.0024321 | 0.0024321 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.04631 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 2003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003 -10.044318 -10.044318 48.336763 33.476185 40.860803 70.673302 -10.044318 0 2004 -10.044318 -10.044318 48.336763 33.476185 40.860803 70.673302 -10.044318 0 Loop time of 1.53397 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 = -10.0443176197 -10.0443176197 -10.0443176197 Force two-norm initial, final = 0.303032 0.303032 Force max component initial, final = 0.18553 0.18553 Final line search alpha, max atom move = 1.02805e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 96.57 Neigh | 0.044565 | 0.044565 | 0.044565 | 0.0 | 2.91 Comm | 0.0024965 | 0.0024965 | 0.0024965 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.005501 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004 -10.041107 -10.041107 54.948432 32.363388 41.784481 90.697426 -10.041107 0 2005 -10.041107 -10.041107 54.948432 32.363388 41.784481 90.697426 -10.041107 0 Loop time of 1.53387 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 = -10.0411071073 -10.0411071073 -10.0411071073 Force two-norm initial, final = 0.33287 0.33287 Force max component initial, final = 0.238097 0.238097 Final line search alpha, max atom move = 8.01081e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4814 | 1.4814 | 1.4814 | 0.0 | 96.58 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 0.25 Comm | 0.043219 | 0.043219 | 0.043219 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.005427 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68502 ave 68502 max 68502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68502 Ave neighs/atom = 590.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005 -10.037773 -10.037773 61.877326 30.883398 42.808779 111.9398 -10.037773 0 2006 -10.037773 -10.037773 61.877326 30.883398 42.808779 111.9398 -10.037773 0 Loop time of 1.52849 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 = -10.0377726443 -10.0377726443 -10.0377726443 Force two-norm initial, final = 0.370309 0.370309 Force max component initial, final = 0.293862 0.293862 Final line search alpha, max atom move = 6.49063e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 96.84 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.25 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006 -10.03427 -10.03427 68.906583 29.283147 43.906518 133.53008 -10.03427 0 2007 -10.03427 -10.03427 68.906583 29.283147 43.906518 133.53008 -10.03427 0 Loop time of 1.5257 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 = -10.0342700447 -10.0342700447 -10.0342700447 Force two-norm initial, final = 0.413027 0.413027 Force max component initial, final = 0.35054 0.35054 Final line search alpha, max atom move = 5.44117e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 95.79 Neigh | 0.040346 | 0.040346 | 0.040346 | 0.0 | 2.64 Comm | 0.0023069 | 0.0023069 | 0.0023069 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.02149 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007 -10.031114 -10.031114 75.379487 27.444586 44.929092 153.76478 -10.031114 0 2008 -10.031114 -10.031114 75.379487 27.444586 44.929092 153.76478 -10.031114 0 Loop time of 1.52921 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 = -10.0311140081 -10.0311140081 -10.0311140081 Force two-norm initial, final = 0.455985 0.455985 Force max component initial, final = 0.40366 0.40366 Final line search alpha, max atom move = 4.72514e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5177 | 1.5177 | 1.5177 | 0.0 | 99.25 Neigh | 0.003633 | 0.003633 | 0.003633 | 0.0 | 0.24 Comm | 0.0023952 | 0.0023952 | 0.0023952 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.005393 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008 -10.028327 -10.028327 81.018865 25.733925 45.828886 171.49378 -10.028327 0 2009 -10.028327 -10.028327 81.018865 25.733925 45.828886 171.49378 -10.028327 0 Loop time of 1.51104 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 = -10.0283273259 -10.0283273259 -10.0283273259 Force two-norm initial, final = 0.495468 0.495468 Force max component initial, final = 0.450201 0.450201 Final line search alpha, max atom move = 4.23666e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4997 | 1.4997 | 1.4997 | 0.0 | 99.25 Neigh | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 0.24 Comm | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005266 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009 -10.026252 -10.026252 85.330225 24.220215 46.499885 185.27058 -10.026252 0 2010 -10.026252 -10.026252 85.330225 24.220215 46.499885 185.27058 -10.026252 0 Loop time of 1.53426 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 = -10.0262519586 -10.0262519586 -10.0262519586 Force two-norm initial, final = 0.527007 0.527007 Force max component initial, final = 0.486368 0.486368 Final line search alpha, max atom move = 3.92162e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 91.81 Neigh | 0.003684 | 0.003684 | 0.003684 | 0.0 | 0.24 Comm | 0.075787 | 0.075787 | 0.075787 | 0.0 | 4.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.04613 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68382 ave 68382 max 68382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68382 Ave neighs/atom = 589.5 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 : 2010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010 -10.024933 -10.024933 88.09138 23.225756 46.919786 194.1286 -10.024933 0 2011 -10.024933 -10.024933 88.09138 23.225756 46.919786 194.1286 -10.024933 0 Loop time of 1.53504 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 = -10.0249334721 -10.0249334721 -10.0249334721 Force two-norm initial, final = 0.547642 0.547642 Force max component initial, final = 0.509622 0.509622 Final line search alpha, max atom move = 3.74267e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4499 | 1.4499 | 1.4499 | 0.0 | 94.45 Neigh | 0.044662 | 0.044662 | 0.044662 | 0.0 | 2.91 Comm | 0.018715 | 0.018715 | 0.018715 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.00 Other | | 0.02175 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 2011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011 -10.024415 -10.024415 89.146103 22.823273 47.101135 197.5139 -10.024415 0 2012 -10.024415 -10.024415 89.146103 22.823273 47.101135 197.5139 -10.024415 0 Loop time of 1.53346 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 = -10.0244151868 -10.0244151868 -10.0244151868 Force two-norm initial, final = 0.555609 0.555609 Force max component initial, final = 0.518509 0.518509 Final line search alpha, max atom move = 3.67853e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 95.26 Neigh | 0.044563 | 0.044563 | 0.044563 | 0.0 | 2.91 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.005374 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012 -10.024877 -10.024877 88.310383 23.01825 46.953856 194.95904 -10.024877 0 2013 -10.024877 -10.024877 88.310383 23.01825 46.953856 194.95904 -10.024877 0 Loop time of 1.52764 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 = -10.024877216 -10.024877216 -10.024877216 Force two-norm initial, final = 0.549549 0.549549 Force max component initial, final = 0.511802 0.511802 Final line search alpha, max atom move = 3.72673e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 93.90 Neigh | 0.044513 | 0.044513 | 0.044513 | 0.0 | 2.91 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013 -10.026169 -10.026169 85.732932 23.844351 46.536096 186.81835 -10.026169 0 2014 -10.026169 -10.026169 85.732932 23.844351 46.536096 186.81835 -10.026169 0 Loop time of 1.526 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 = -10.0261694103 -10.0261694103 -10.0261694103 Force two-norm initial, final = 0.530491 0.530491 Force max component initial, final = 0.490431 0.490431 Final line search alpha, max atom move = 3.88913e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 91.78 Neigh | 0.044488 | 0.044488 | 0.044488 | 0.0 | 2.92 Comm | 0.038998 | 0.038998 | 0.038998 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.04192 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014 -10.028257 -10.028257 81.552155 25.231327 45.860084 173.56505 -10.028257 0 2015 -10.028257 -10.028257 81.552155 25.231327 45.860084 173.56505 -10.028257 0 Loop time of 1.50639 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 = -10.0282571131 -10.0282571131 -10.0282571131 Force two-norm initial, final = 0.499981 0.499981 Force max component initial, final = 0.455639 0.455639 Final line search alpha, max atom move = 4.1861e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4219 | 1.4219 | 1.4219 | 0.0 | 94.39 Neigh | 0.040244 | 0.040244 | 0.040244 | 0.0 | 2.67 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.005234 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68534 ave 68534 max 68534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68534 Ave neighs/atom = 590.81 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 : 2015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015 -10.030972 -10.030972 76.075175 26.909232 44.980014 156.33628 -10.030972 0 2016 -10.030972 -10.030972 76.075175 26.909232 44.980014 156.33628 -10.030972 0 Loop time of 1.52323 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 = -10.0309715532 -10.0309715532 -10.0309715532 Force two-norm initial, final = 0.461397 0.461397 Force max component initial, final = 0.41041 0.41041 Final line search alpha, max atom move = 4.64742e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4913 | 1.4913 | 1.4913 | 0.0 | 97.91 Neigh | 0.0037503 | 0.0037503 | 0.0037503 | 0.0 | 0.25 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.00538 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016 -10.034006 -10.034006 69.763568 28.823926 44.000619 136.46616 -10.034006 0 2017 -10.034006 -10.034006 69.763568 28.823926 44.000619 136.46616 -10.034006 0 Loop time of 1.50637 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 = -10.0340062316 -10.0340062316 -10.0340062316 Force two-norm initial, final = 0.418915 0.418915 Force max component initial, final = 0.358248 0.358248 Final line search alpha, max atom move = 5.32411e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.442 | 1.442 | 1.442 | 0.0 | 95.73 Neigh | 0.0036941 | 0.0036941 | 0.0036941 | 0.0 | 0.25 Comm | 0.018625 | 0.018625 | 0.018625 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.04199 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017 -10.037352 -10.037352 62.881328 30.557616 42.981324 115.10504 -10.037352 0 2018 -10.037352 -10.037352 62.881328 30.557616 42.981324 115.10504 -10.037352 0 Loop time of 1.50781 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 = -10.0373522255 -10.0373522255 -10.0373522255 Force two-norm initial, final = 0.376237 0.376237 Force max component initial, final = 0.302171 0.302171 Final line search alpha, max atom move = 6.31215e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 97.89 Neigh | 0.0036633 | 0.0036633 | 0.0036633 | 0.0 | 0.24 Comm | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018 -10.040819 -10.040819 55.838644 31.967227 41.875379 93.673325 -10.040819 0 2019 -10.040819 -10.040819 55.838644 31.967227 41.875379 93.673325 -10.040819 0 Loop time of 1.509 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 = -10.0408191983 -10.0408191983 -10.0408191983 Force two-norm initial, final = 0.337559 0.337559 Force max component initial, final = 0.245909 0.245909 Final line search alpha, max atom move = 7.75632e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 96.81 Neigh | 0.0037339 | 0.0037339 | 0.0037339 | 0.0 | 0.25 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.02165 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019 -10.044032 -10.044032 49.174823 33.128627 40.928988 73.466854 -10.044032 0 2020 -10.044032 -10.044032 49.174823 33.128627 40.928988 73.466854 -10.044032 0 Loop time of 1.53102 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 = -10.0440323651 -10.0440323651 -10.0440323651 Force two-norm initial, final = 0.306562 0.306562 Force max component initial, final = 0.192863 0.192863 Final line search alpha, max atom move = 9.88963e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 94.45 Neigh | 0.040416 | 0.040416 | 0.040416 | 0.0 | 2.64 Comm | 0.022827 | 0.022827 | 0.022827 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.02174 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 2020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020 -10.046787 -10.046787 43.272187 34.03461 40.146484 55.635466 -10.046787 0 2021 -10.046787 -10.046787 43.272187 34.03461 40.146484 55.635466 -10.046787 0 Loop time of 1.5332 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 = -10.0467871507 -10.0467871507 -10.0467871507 Force two-norm initial, final = 0.285047 0.285047 Force max component initial, final = 0.146053 0.146053 Final line search alpha, max atom move = 1.30593e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.26 Neigh | 0.044455 | 0.044455 | 0.044455 | 0.0 | 2.90 Comm | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021 -10.049109 -10.049109 38.298603 34.506952 39.592637 40.796222 -10.049109 0 2022 -10.049109 -10.049109 38.298603 34.506952 39.592637 40.796222 -10.049109 0 Loop time of 1.59668 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 = -10.0491092759 -10.0491092759 -10.0491092759 Force two-norm initial, final = 0.272159 0.272159 Force max component initial, final = 0.107097 0.107097 Final line search alpha, max atom move = 8.90475e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5442 | 1.5442 | 1.5442 | 0.0 | 96.71 Neigh | 0.044357 | 0.044357 | 0.044357 | 0.0 | 2.78 Comm | 0.0024898 | 0.0024898 | 0.0024898 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.005598 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022 -10.050829 -10.050829 34.524678 34.662025 39.304214 29.607794 -10.050829 0 2023 -10.050829 -10.050829 34.524678 34.662025 39.304214 29.607794 -10.050829 0 Loop time of 1.59852 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 = -10.050828629 -10.050828629 -10.050828629 Force two-norm initial, final = 0.265956 0.265956 Force max component initial, final = 0.10318 0.10318 Final line search alpha, max atom move = 9.24278e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5092 | 1.5092 | 1.5092 | 0.0 | 94.41 Neigh | 0.0403 | 0.0403 | 0.0403 | 0.0 | 2.52 Comm | 0.0024598 | 0.0024598 | 0.0024598 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.04648 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 2023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023 -10.052088 -10.052088 31.932439 34.385031 39.186554 22.225732 -10.052088 0 2024 -10.052088 -10.052088 31.932439 34.385031 39.186554 22.225732 -10.052088 0 Loop time of 1.59566 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 = -10.0520880511 -10.0520880511 -10.0520880511 Force two-norm initial, final = 0.263367 0.263367 Force max component initial, final = 0.102872 0.102872 Final line search alpha, max atom move = 9.27053e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 97.99 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 1.51 Comm | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.005546 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 2024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024 -10.052586 -10.052586 30.791236 33.972256 39.441399 18.960053 -10.052586 0 2025 -10.052586 -10.052586 30.791236 33.972256 39.441399 18.960053 -10.052586 0 Loop time of 1.57257 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 = -10.0525861422 -10.0525861422 -10.0525861422 Force two-norm initial, final = 0.262776 0.262776 Force max component initial, final = 0.103541 0.103541 Final line search alpha, max atom move = 9.21063e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.03817 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025 -10.052515 -10.052515 30.944842 33.350804 39.978939 19.504782 -10.052515 0 2026 -10.052515 -10.052515 30.944842 33.350804 39.978939 19.504782 -10.052515 0 Loop time of 1.55234 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 = -10.0525145413 -10.0525145413 -10.0525145413 Force two-norm initial, final = 0.262831 0.262831 Force max component initial, final = 0.104952 0.104952 Final line search alpha, max atom move = 9.08679e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.04631 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026 -10.05176 -10.05176 32.421672 32.603917 40.810175 23.850924 -10.05176 0 2027 -10.05176 -10.05176 32.421672 32.603917 40.810175 23.850924 -10.05176 0 Loop time of 1.50812 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 = -10.0517601385 -10.0517601385 -10.0517601385 Force two-norm initial, final = 0.263916 0.263916 Force max component initial, final = 0.107134 0.107134 Final line search alpha, max atom move = 1.78034e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 97.89 Neigh | 0.0035901 | 0.0035901 | 0.0035901 | 0.0 | 0.24 Comm | 0.0024035 | 0.0024035 | 0.0024035 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9005 ave 9005 max 9005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 2027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027 -10.050556 -10.050556 34.942366 31.628441 41.900681 31.297977 -10.050556 0 2028 -10.050556 -10.050556 34.942366 31.628441 41.900681 31.297977 -10.050556 0 Loop time of 1.5071 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 = -10.0505563342 -10.0505563342 -10.0505563342 Force two-norm initial, final = 0.266839 0.266839 Force max component initial, final = 0.109997 0.109997 Final line search alpha, max atom move = 1.73401e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 98.16 Neigh | 0.003649 | 0.003649 | 0.003649 | 0.0 | 0.24 Comm | 0.018635 | 0.018635 | 0.018635 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.00532 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028 -10.051488 -10.051488 32.897008 31.234443 42.013487 25.443094 -10.051488 0 2029 -10.051488 -10.051488 32.897008 31.234443 42.013487 25.443094 -10.051488 0 Loop time of 1.52923 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 = -10.0514879775 -10.0514879775 -10.0514879775 Force two-norm initial, final = 0.264503 0.264503 Force max component initial, final = 0.110293 0.110293 Final line search alpha, max atom move = 1.72935e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4768 | 1.4768 | 1.4768 | 0.0 | 96.57 Neigh | 0.044564 | 0.044564 | 0.044564 | 0.0 | 2.91 Comm | 0.0023677 | 0.0023677 | 0.0023677 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005412 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029 -10.050161 -10.050161 35.705857 30.090277 43.340535 33.686757 -10.050161 0 2030 -10.050161 -10.050161 35.705857 30.090277 43.340535 33.686757 -10.050161 0 Loop time of 1.50892 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 = -10.050161466 -10.050161466 -10.050161466 Force two-norm initial, final = 0.268318 0.268318 Force max component initial, final = 0.113777 0.113777 Final line search alpha, max atom move = 1.6764e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 99.25 Neigh | 0.003655 | 0.003655 | 0.003655 | 0.0 | 0.24 Comm | 0.0023527 | 0.0023527 | 0.0023527 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.005251 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030 -10.048515 -10.048515 39.159312 28.800865 44.799514 43.877557 -10.048515 0 2031 -10.048515 -10.048515 39.159312 28.800865 44.799514 43.877557 -10.048515 0 Loop time of 1.52906 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 = -10.0485148604 -10.0485148604 -10.0485148604 Force two-norm initial, final = 0.275459 0.275459 Force max component initial, final = 0.117607 0.117607 Final line search alpha, max atom move = 1.6218e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.52 Neigh | 0.024133 | 0.024133 | 0.024133 | 0.0 | 1.58 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02163 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031 -10.04679 -10.04679 42.885184 27.435854 46.28881 54.930889 -10.04679 0 2032 -10.04679 -10.04679 42.885184 27.435854 46.28881 54.930889 -10.04679 0 Loop time of 1.53125 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 = -10.0467900083 -10.0467900083 -10.0467900083 Force two-norm initial, final = 0.285936 0.285936 Force max component initial, final = 0.144203 0.144203 Final line search alpha, max atom move = 1.32268e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4219 | 1.4219 | 1.4219 | 0.0 | 92.86 Neigh | 0.044484 | 0.044484 | 0.044484 | 0.0 | 2.91 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.04206 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032 -10.045012 -10.045012 46.665943 26.111751 47.764109 66.12197 -10.045012 0 2033 -10.045012 -10.045012 46.665943 26.111751 47.764109 66.12197 -10.045012 0 Loop time of 1.52818 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 = -10.0450121718 -10.0450121718 -10.0450121718 Force two-norm initial, final = 0.299272 0.299272 Force max component initial, final = 0.173582 0.173582 Final line search alpha, max atom move = 1.09882e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5167 | 1.5167 | 1.5167 | 0.0 | 99.25 Neigh | 0.0035927 | 0.0035927 | 0.0035927 | 0.0 | 0.24 Comm | 0.0024025 | 0.0024025 | 0.0024025 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.005369 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 2033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033 -10.043343 -10.043343 50.182002 24.876582 49.150321 76.519101 -10.043343 0 2034 -10.043343 -10.043343 50.182002 24.876582 49.150321 76.519101 -10.043343 0 Loop time of 1.53754 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 = -10.0433432728 -10.0433432728 -10.0433432728 Force two-norm initial, final = 0.31382 0.31382 Force max component initial, final = 0.200876 0.200876 Final line search alpha, max atom move = 9.49515e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 97.92 Neigh | 0.0036709 | 0.0036709 | 0.0036709 | 0.0 | 0.24 Comm | 0.0023634 | 0.0023634 | 0.0023634 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034 -10.041938 -10.041938 53.134696 23.854423 50.325944 85.223721 -10.041938 0 2035 -10.041938 -10.041938 53.134696 23.854423 50.325944 85.223721 -10.041938 0 Loop time of 1.50817 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 = -10.0419381265 -10.0419381265 -10.0419381265 Force two-norm initial, final = 0.327394 0.327394 Force max component initial, final = 0.223727 0.223727 Final line search alpha, max atom move = 8.52533e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 96.81 Neigh | 0.003619 | 0.003619 | 0.003619 | 0.0 | 0.24 Comm | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68462 ave 68462 max 68462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68462 Ave neighs/atom = 590.19 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 : 2035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035 -10.04097 -10.04097 55.240013 23.009131 51.130212 91.580697 -10.04097 0 2036 -10.04097 -10.04097 55.240013 23.009131 51.130212 91.580697 -10.04097 0 Loop time of 1.53359 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 = -10.0409703761 -10.0409703761 -10.0409703761 Force two-norm initial, final = 0.337913 0.337913 Force max component initial, final = 0.240415 0.240415 Final line search alpha, max atom move = 7.93355e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 93.93 Neigh | 0.044467 | 0.044467 | 0.044467 | 0.0 | 2.90 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036 -10.040462 -10.040462 56.370863 22.590094 51.568113 94.954383 -10.040462 0 2037 -10.040462 -10.040462 56.370863 22.590094 51.568113 94.954383 -10.040462 0 Loop time of 1.52791 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 = -10.0404616117 -10.0404616117 -10.0404616117 Force two-norm initial, final = 0.343722 0.343722 Force max component initial, final = 0.249272 0.249272 Final line search alpha, max atom move = 7.65168e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 91.51 Neigh | 0.040326 | 0.040326 | 0.040326 | 0.0 | 2.64 Comm | 0.043191 | 0.043191 | 0.043191 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037 -10.040577 -10.040577 56.341338 22.376317 51.564557 95.08314 -10.040577 0 2038 -10.040577 -10.040577 56.341338 22.376317 51.564557 95.08314 -10.040577 0 Loop time of 1.52893 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 = -10.0405767552 -10.0405767552 -10.0405767552 Force two-norm initial, final = 0.343808 0.343808 Force max component initial, final = 0.24961 0.24961 Final line search alpha, max atom move = 7.64132e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 95.51 Neigh | 0.040482 | 0.040482 | 0.040482 | 0.0 | 2.65 Comm | 0.022716 | 0.022716 | 0.022716 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Other | | 0.005352 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038 -10.041065 -10.041065 55.338058 22.744893 51.14511 92.124171 -10.041065 0 2039 -10.041065 -10.041065 55.338058 22.744893 51.14511 92.124171 -10.041065 0 Loop time of 1.51351 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 = -10.0410646395 -10.0410646395 -10.0410646395 Force two-norm initial, final = 0.338637 0.338637 Force max component initial, final = 0.241842 0.241842 Final line search alpha, max atom move = 7.88675e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 95.21 Neigh | 0.0037479 | 0.0037479 | 0.0037479 | 0.0 | 0.25 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Other | | 0.04596 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039 -10.042 -10.042 53.35539 23.49516 50.391988 86.179022 -10.042 0 2040 -10.042 -10.042 53.35539 23.49516 50.391988 86.179022 -10.042 0 Loop time of 1.51281 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 = -10.0419999665 -10.0419999665 -10.0419999665 Force two-norm initial, final = 0.328699 0.328699 Force max component initial, final = 0.226235 0.226235 Final line search alpha, max atom move = 8.43082e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4037 | 1.4037 | 1.4037 | 0.0 | 92.79 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.24 Comm | 0.0023088 | 0.0023088 | 0.0023088 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.1031 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040 -10.043308 -10.043308 50.552702 24.529991 49.350481 77.777634 -10.043308 0 2041 -10.043308 -10.043308 50.552702 24.529991 49.350481 77.777634 -10.043308 0 Loop time of 1.53366 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 = -10.0433084848 -10.0433084848 -10.0433084848 Force two-norm initial, final = 0.315549 0.315549 Force max component initial, final = 0.20418 0.20418 Final line search alpha, max atom move = 9.34151e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 95.25 Neigh | 0.0037017 | 0.0037017 | 0.0037017 | 0.0 | 0.24 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041 -10.044982 -10.044982 47.081918 25.720771 47.964026 67.560958 -10.044982 0 2042 -10.044982 -10.044982 47.081918 25.720771 47.964026 67.560958 -10.044982 0 Loop time of 1.53358 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 = -10.044981998 -10.044981998 -10.044981998 Force two-norm initial, final = 0.300946 0.300946 Force max component initial, final = 0.177359 0.177359 Final line search alpha, max atom move = 1.07541e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 93.92 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 0.24 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.06671 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042 -10.046787 -10.046787 43.297504 26.97289 46.549598 56.370024 -10.046787 0 2043 -10.046787 -10.046787 43.297504 26.97289 46.549598 56.370024 -10.046787 0 Loop time of 1.51361 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 = -10.0467872969 -10.0467872969 -10.0467872969 Force two-norm initial, final = 0.287265 0.287265 Force max component initial, final = 0.147981 0.147981 Final line search alpha, max atom move = 1.28891e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 98.18 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.24 Comm | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.02159 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 2043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043 -10.048525 -10.048525 39.545913 28.332747 45.048871 45.25612 -10.048525 0 2044 -10.048525 -10.048525 39.545913 28.332747 45.048871 45.25612 -10.048525 0 Loop time of 1.53067 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 = -10.048525039 -10.048525039 -10.048525039 Force two-norm initial, final = 0.276337 0.276337 Force max component initial, final = 0.118805 0.118805 Final line search alpha, max atom move = 1.60544e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 94.20 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 2.64 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.02566 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044 -10.050246 -10.050246 35.987399 29.571426 43.522051 34.868719 -10.050246 0 2045 -10.050246 -10.050246 35.987399 29.571426 43.522051 34.868719 -10.050246 0 Loop time of 1.52941 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 = -10.0502458697 -10.0502458697 -10.0502458697 Force two-norm initial, final = 0.268608 0.268608 Force max component initial, final = 0.114253 0.114253 Final line search alpha, max atom move = 1.66941e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.42 | 1.42 | 1.42 | 0.0 | 92.85 Neigh | 0.040396 | 0.040396 | 0.040396 | 0.0 | 2.64 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.04619 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 2045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045 -10.051599 -10.051599 33.079905 30.804762 42.179172 26.255781 -10.051599 0 2046 -10.051599 -10.051599 33.079905 30.804762 42.179172 26.255781 -10.051599 0 Loop time of 1.51342 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 = -10.0515986507 -10.0515986507 -10.0515986507 Force two-norm initial, final = 0.264441 0.264441 Force max component initial, final = 0.110728 0.110728 Final line search alpha, max atom move = 1.72256e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5018 | 1.5018 | 1.5018 | 0.0 | 99.23 Neigh | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 0.24 Comm | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.005466 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046 -10.052463 -10.052463 31.086307 31.985519 41.081089 20.192314 -10.052463 0 2047 -10.052463 -10.052463 31.086307 31.985519 41.081089 20.192314 -10.052463 0 Loop time of 1.48316 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 = -10.0524629391 -10.0524629391 -10.0524629391 Force two-norm initial, final = 0.262875 0.262875 Force max component initial, final = 0.107845 0.107845 Final line search alpha, max atom move = 1.7686e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020435 | 0.0020435 | 0.0020435 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.02152 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 2047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047 -10.052896 -10.052896 30.105663 33.024753 40.147539 17.144697 -10.052896 0 2048 -10.052896 -10.052896 30.105663 33.024753 40.147539 17.144697 -10.052896 0 Loop time of 1.48768 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 = -10.0528960585 -10.0528960585 -10.0528960585 Force two-norm initial, final = 0.262471 0.262471 Force max component initial, final = 0.105394 0.105394 Final line search alpha, max atom move = 1.80973e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020292 | 0.0020292 | 0.0020292 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Other | | 0.04599 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048 -10.052739 -10.052739 30.366278 33.898283 39.519131 17.681419 -10.052739 0 2049 -10.052739 -10.052739 30.366278 33.898283 39.519131 17.681419 -10.052739 0 Loop time of 1.55954 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 = -10.0527387895 -10.0527387895 -10.0527387895 Force two-norm initial, final = 0.26265 0.26265 Force max component initial, final = 0.103745 0.103745 Final line search alpha, max atom move = 9.19251e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5519 | 1.5519 | 1.5519 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.005447 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049 -10.052099 -10.052099 31.851592 34.49428 39.078413 21.982082 -10.052099 0 2050 -10.052099 -10.052099 31.851592 34.49428 39.078413 21.982082 -10.052099 0 Loop time of 1.5831 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 = -10.0520987812 -10.0520987812 -10.0520987812 Force two-norm initial, final = 0.26329 0.26329 Force max component initial, final = 0.102588 0.102588 Final line search alpha, max atom move = 9.29618e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4934 | 1.4934 | 1.4934 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Other | | 0.06693 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 2050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050 -10.050833 -10.050833 34.690043 34.754692 38.959956 30.355481 -10.050833 0 2051 -10.050833 -10.050833 34.690043 34.754692 38.959956 30.355481 -10.050833 0 Loop time of 1.60321 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 = -10.050832562 -10.050832562 -10.050832562 Force two-norm initial, final = 0.265967 0.265967 Force max component initial, final = 0.102277 0.102277 Final line search alpha, max atom move = 9.32445e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4732 | 1.4732 | 1.4732 | 0.0 | 91.89 Neigh | 0.044459 | 0.044459 | 0.044459 | 0.0 | 2.77 Comm | 0.0024173 | 0.0024173 | 0.0024173 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.08305 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68598 ave 68598 max 68598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68598 Ave neighs/atom = 591.362 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 : 2051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051 -10.048855 -10.048855 38.915532 34.884055 39.131872 42.730669 -10.048855 0 2052 -10.048855 -10.048855 38.915532 34.884055 39.131872 42.730669 -10.048855 0 Loop time of 1.60364 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 = -10.0488552015 -10.0488552015 -10.0488552015 Force two-norm initial, final = 0.273387 0.273387 Force max component initial, final = 0.112176 0.112176 Final line search alpha, max atom move = 8.50162e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5307 | 1.5307 | 1.5307 | 0.0 | 95.45 Neigh | 0.044474 | 0.044474 | 0.044474 | 0.0 | 2.77 Comm | 0.0024531 | 0.0024531 | 0.0024531 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.02599 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052 -10.046251 -10.046251 44.380996 34.655954 39.586288 58.900745 -10.046251 0 2053 -10.046251 -10.046251 44.380996 34.655954 39.586288 58.900745 -10.046251 0 Loop time of 1.52503 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 = -10.046250745 -10.046250745 -10.046250745 Force two-norm initial, final = 0.288492 0.288492 Force max component initial, final = 0.154625 0.154625 Final line search alpha, max atom move = 1.23353e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 95.50 Neigh | 0.040375 | 0.040375 | 0.040375 | 0.0 | 2.65 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.005418 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053 -10.043108 -10.043108 50.883452 34.054868 40.271592 78.323897 -10.043108 0 2054 -10.043108 -10.043108 50.883452 34.054868 40.271592 78.323897 -10.043108 0 Loop time of 1.53122 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 = -10.0431076742 -10.0431076742 -10.0431076742 Force two-norm initial, final = 0.313559 0.313559 Force max component initial, final = 0.205614 0.205614 Final line search alpha, max atom move = 9.27635e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 96.85 Neigh | 0.040532 | 0.040532 | 0.040532 | 0.0 | 2.65 Comm | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.005338 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054 -10.039596 -10.039596 58.108207 32.95942 41.064028 100.30117 -10.039596 0 2055 -10.039596 -10.039596 58.108207 32.95942 41.064028 100.30117 -10.039596 0 Loop time of 1.53202 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 = -10.0395956134 -10.0395956134 -10.0395956134 Force two-norm initial, final = 0.348969 0.348969 Force max component initial, final = 0.263308 0.263308 Final line search alpha, max atom move = 7.24379e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4174 | 1.4174 | 1.4174 | 0.0 | 92.52 Neigh | 0.045621 | 0.045621 | 0.045621 | 0.0 | 2.98 Comm | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.0666 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055 -10.03592 -10.03592 65.669562 31.494074 41.983039 123.53157 -10.03592 0 2056 -10.03592 -10.03592 65.669562 31.494074 41.983039 123.53157 -10.03592 0 Loop time of 1.55515 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 = -10.035920488 -10.035920488 -10.035920488 Force two-norm initial, final = 0.392472 0.392472 Force max component initial, final = 0.324292 0.324292 Final line search alpha, max atom move = 5.88158e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4824 | 1.4824 | 1.4824 | 0.0 | 95.32 Neigh | 0.024116 | 0.024116 | 0.024116 | 0.0 | 1.55 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056 -10.032205 -10.032205 73.212682 29.7566 42.910566 146.97088 -10.032205 0 2057 -10.032205 -10.032205 73.212682 29.7566 42.910566 146.97088 -10.032205 0 Loop time of 1.53346 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 = -10.0322054992 -10.0322054992 -10.0322054992 Force two-norm initial, final = 0.440887 0.440887 Force max component initial, final = 0.385824 0.385824 Final line search alpha, max atom move = 4.94357e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 94.20 Neigh | 0.044432 | 0.044432 | 0.044432 | 0.0 | 2.90 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.02172 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057 -10.028791 -10.028791 80.201262 27.822432 43.762633 169.01872 -10.028791 0 2058 -10.028791 -10.028791 80.201262 27.822432 43.762633 169.01872 -10.028791 0 Loop time of 1.52885 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 = -10.0287908214 -10.0287908214 -10.0287908214 Force two-norm initial, final = 0.48933 0.48933 Force max component initial, final = 0.443704 0.443704 Final line search alpha, max atom move = 4.2987e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 95.25 Neigh | 0.044475 | 0.044475 | 0.044475 | 0.0 | 2.91 Comm | 0.0023344 | 0.0023344 | 0.0023344 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058 -10.025742 -10.025742 86.311822 25.983994 44.565776 188.3857 -10.025742 0 2059 -10.025742 -10.025742 86.311822 25.983994 44.565776 188.3857 -10.025742 0 Loop time of 1.50627 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 = -10.0257422798 -10.0257422798 -10.0257422798 Force two-norm initial, final = 0.533698 0.533698 Force max component initial, final = 0.494546 0.494546 Final line search alpha, max atom move = 3.85677e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4746 | 1.4746 | 1.4746 | 0.0 | 97.90 Neigh | 0.0036221 | 0.0036221 | 0.0036221 | 0.0 | 0.24 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Other | | 0.00533 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059 -10.023444 -10.023444 91.004863 24.398159 45.211278 203.40515 -10.023444 0 2060 -10.023444 -10.023444 91.004863 24.398159 45.211278 203.40515 -10.023444 0 Loop time of 1.52284 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 = -10.0234436798 -10.0234436798 -10.0234436798 Force two-norm initial, final = 0.568967 0.568967 Force max component initial, final = 0.533974 0.533974 Final line search alpha, max atom move = 3.57199e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 94.16 Neigh | 0.040444 | 0.040444 | 0.040444 | 0.0 | 2.66 Comm | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.04613 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060 -10.022002 -10.022002 93.999901 23.325053 45.580096 213.09455 -10.022002 0 2061 -10.022002 -10.022002 93.999901 23.325053 45.580096 213.09455 -10.022002 0 Loop time of 1.52886 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 = -10.022002372 -10.022002372 -10.022002372 Force two-norm initial, final = 0.592031 0.592031 Force max component initial, final = 0.559411 0.559411 Final line search alpha, max atom move = 3.40957e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.4194 | 1.4194 | 0.0 | 92.84 Neigh | 0.040348 | 0.040348 | 0.040348 | 0.0 | 2.64 Comm | 0.0228 | 0.0228 | 0.0228 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061 -10.021452 -10.021452 95.140469 22.887122 45.743756 216.79053 -10.021452 0 2062 -10.021452 -10.021452 95.140469 22.887122 45.743756 216.79053 -10.021452 0 Loop time of 1.52937 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 = -10.0214515532 -10.0214515532 -10.0214515532 Force two-norm initial, final = 0.600901 0.600901 Force max component initial, final = 0.569113 0.569113 Final line search alpha, max atom move = 3.35144e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 96.85 Neigh | 0.0036449 | 0.0036449 | 0.0036449 | 0.0 | 0.24 Comm | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.04211 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062 -10.021914 -10.021914 94.282879 23.102409 45.621493 214.12474 -10.021914 0 2063 -10.021914 -10.021914 94.282879 23.102409 45.621493 214.12474 -10.021914 0 Loop time of 1.52623 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 = -10.0219135913 -10.0219135913 -10.0219135913 Force two-norm initial, final = 0.594465 0.594465 Force max component initial, final = 0.562115 0.562115 Final line search alpha, max atom move = 3.39316e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4535 | 1.4535 | 1.4535 | 0.0 | 95.24 Neigh | 0.0037301 | 0.0037301 | 0.0037301 | 0.0 | 0.24 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68494 ave 68494 max 68494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68494 Ave neighs/atom = 590.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063 -10.023279 -10.023279 91.546079 23.981109 45.272507 205.38462 -10.023279 0 2064 -10.023279 -10.023279 91.546079 23.981109 45.272507 205.38462 -10.023279 0 Loop time of 1.5022 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 = -10.0232788379 -10.0232788379 -10.0232788379 Force two-norm initial, final = 0.573581 0.573581 Force max component initial, final = 0.539171 0.539171 Final line search alpha, max atom move = 3.53756e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 95.16 Neigh | 0.0037911 | 0.0037911 | 0.0037911 | 0.0 | 0.25 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.04607 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064 -10.025486 -10.025486 87.094792 25.432828 44.670759 191.18079 -10.025486 0 2065 -10.025486 -10.025486 87.094792 25.432828 44.670759 191.18079 -10.025486 0 Loop time of 1.51149 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 = -10.0254855162 -10.0254855162 -10.0254855162 Force two-norm initial, final = 0.540096 0.540096 Force max component initial, final = 0.501883 0.501883 Final line search alpha, max atom move = 3.80038e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 97.89 Neigh | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 0.24 Comm | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68518 ave 68518 max 68518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68518 Ave neighs/atom = 590.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065 -10.028452 -10.028452 81.17884 27.239429 43.896408 172.40068 -10.028452 0 2066 -10.028452 -10.028452 81.17884 27.239429 43.896408 172.40068 -10.028452 0 Loop time of 1.52852 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 = -10.0284524996 -10.0284524996 -10.0284524996 Force two-norm initial, final = 0.496834 0.496834 Force max component initial, final = 0.452582 0.452582 Final line search alpha, max atom move = 4.21437e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 96.59 Neigh | 0.044446 | 0.044446 | 0.044446 | 0.0 | 2.91 Comm | 0.0023589 | 0.0023589 | 0.0023589 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.005281 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066 -10.031822 -10.031822 74.310862 29.196846 42.991436 150.74431 -10.031822 0 2067 -10.031822 -10.031822 74.310862 29.196846 42.991436 150.74431 -10.031822 0 Loop time of 1.52787 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 = -10.0318220582 -10.0318220582 -10.0318220582 Force two-norm initial, final = 0.44881 0.44881 Force max component initial, final = 0.39573 0.39573 Final line search alpha, max atom move = 4.81982e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 94.18 Neigh | 0.024027 | 0.024027 | 0.024027 | 0.0 | 1.57 Comm | 0.022728 | 0.022728 | 0.022728 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.04206 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067 -10.035454 -10.035454 66.86823 31.0431 42.112041 127.44955 -10.035454 0 2068 -10.035454 -10.035454 66.86823 31.0431 42.112041 127.44955 -10.035454 0 Loop time of 1.50713 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 = -10.0354537108 -10.0354537108 -10.0354537108 Force two-norm initial, final = 0.400135 0.400135 Force max component initial, final = 0.334578 0.334578 Final line search alpha, max atom move = 5.70077e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4757 | 1.4757 | 1.4757 | 0.0 | 97.91 Neigh | 0.0036199 | 0.0036199 | 0.0036199 | 0.0 | 0.24 Comm | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.02554 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068 -10.039143 -10.039143 59.284824 32.546748 41.198187 104.10954 -10.039143 0 2069 -10.039143 -10.039143 59.284824 32.546748 41.198187 104.10954 -10.039143 0 Loop time of 1.53304 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 = -10.0391428751 -10.0391428751 -10.0391428751 Force two-norm initial, final = 0.355547 0.355547 Force max component initial, final = 0.273306 0.273306 Final line search alpha, max atom move = 6.97881e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3991 | 1.3991 | 1.3991 | 0.0 | 91.26 Neigh | 0.044665 | 0.044665 | 0.044665 | 0.0 | 2.91 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.06652 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069 -10.042664 -10.042664 51.99788 33.743926 40.325476 81.924237 -10.042664 0 2070 -10.042664 -10.042664 51.99788 33.743926 40.325476 81.924237 -10.042664 0 Loop time of 1.52857 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 = -10.0426636253 -10.0426636253 -10.0426636253 Force two-norm initial, final = 0.318691 0.318691 Force max component initial, final = 0.215066 0.215066 Final line search alpha, max atom move = 8.86868e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 94.16 Neigh | 0.044659 | 0.044659 | 0.044659 | 0.0 | 2.92 Comm | 0.018703 | 0.018703 | 0.018703 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070 -10.045744 -10.045744 45.450038 34.559918 39.68935 62.100845 -10.045744 0 2071 -10.045744 -10.045744 45.450038 34.559918 39.68935 62.100845 -10.045744 0 Loop time of 1.52767 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 = -10.0457439966 -10.0457439966 -10.0457439966 Force two-norm initial, final = 0.292123 0.292123 Force max component initial, final = 0.163026 0.163026 Final line search alpha, max atom move = 1.16997e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 95.50 Neigh | 0.044496 | 0.044496 | 0.044496 | 0.0 | 2.91 Comm | 0.0024295 | 0.0024295 | 0.0024295 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02176 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071 -10.048366 -10.048366 39.84909 34.917602 39.26676 45.362909 -10.048366 0 2072 -10.048366 -10.048366 39.84909 34.917602 39.26676 45.362909 -10.048366 0 Loop time of 1.50572 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 = -10.0483655575 -10.0483655575 -10.0483655575 Force two-norm initial, final = 0.275572 0.275572 Force max component initial, final = 0.119086 0.119086 Final line search alpha, max atom move = 1.60166e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.417 | 1.417 | 1.417 | 0.0 | 94.11 Neigh | 0.019949 | 0.019949 | 0.019949 | 0.0 | 1.32 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.04605 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072 -10.050433 -10.050433 35.412009 34.902278 39.03109 32.30266 -10.050433 0 2073 -10.050433 -10.050433 35.412009 34.902278 39.03109 32.30266 -10.050433 0 Loop time of 1.60325 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 = -10.0504334383 -10.0504334383 -10.0504334383 Force two-norm initial, final = 0.267051 0.267051 Force max component initial, final = 0.102463 0.102463 Final line search alpha, max atom move = 9.30746e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5344 | 1.5344 | 1.5344 | 0.0 | 95.71 Neigh | 0.040218 | 0.040218 | 0.040218 | 0.0 | 2.51 Comm | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073 -10.051915 -10.051915 32.255769 34.519457 39.037826 23.210023 -10.051915 0 2074 -10.051915 -10.051915 32.255769 34.519457 39.037826 23.210023 -10.051915 0 Loop time of 1.60248 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 = -10.0519153729 -10.0519153729 -10.0519153729 Force two-norm initial, final = 0.263549 0.263549 Force max component initial, final = 0.102481 0.102481 Final line search alpha, max atom move = 9.30585e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 95.44 Neigh | 0.024044 | 0.024044 | 0.024044 | 0.0 | 1.50 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.02614 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 2074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074 -10.05273 -10.05273 30.482593 33.920691 39.365037 18.16205 -10.05273 0 2075 -10.05273 -10.05273 30.482593 33.920691 39.365037 18.16205 -10.05273 0 Loop time of 1.58224 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 = -10.052729589 -10.052729589 -10.052729589 Force two-norm initial, final = 0.262549 0.262549 Force max component initial, final = 0.10334 0.10334 Final line search alpha, max atom move = 9.2285e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4927 | 1.4927 | 1.4927 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.06684 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075 -10.052874 -10.052874 30.083712 33.169639 39.943442 17.138056 -10.052874 0 2076 -10.052874 -10.052874 30.083712 33.169639 39.943442 17.138056 -10.052874 0 Loop time of 1.56103 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 = -10.0528737802 -10.0528737802 -10.0528737802 Force two-norm initial, final = 0.262452 0.262452 Force max component initial, final = 0.104859 0.104859 Final line search alpha, max atom move = 9.09486e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5126 | 1.5126 | 1.5126 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021386 | 0.0021386 | 0.0021386 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076 -10.052396 -10.052396 30.964968 32.311341 40.880558 19.703004 -10.052396 0 2077 -10.052396 -10.052396 30.964968 32.311341 40.880558 19.703004 -10.052396 0 Loop time of 1.48127 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 = -10.0523960054 -10.0523960054 -10.0523960054 Force two-norm initial, final = 0.262975 0.262975 Force max component initial, final = 0.107319 0.107319 Final line search alpha, max atom move = 1.77728e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.0623 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9015 ave 9015 max 9015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077 -10.0515 -10.0515 32.870917 31.246906 41.999883 25.365961 -10.0515 0 2078 -10.0515 -10.0515 32.870917 31.246906 41.999883 25.365961 -10.0515 0 Loop time of 1.52455 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 = -10.0515002708 -10.0515002708 -10.0515002708 Force two-norm initial, final = 0.264476 0.264476 Force max component initial, final = 0.110257 0.110257 Final line search alpha, max atom move = 1.72991e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 96.57 Neigh | 0.024083 | 0.024083 | 0.024083 | 0.0 | 1.58 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005376 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078 -10.052333 -10.052333 31.000339 30.896598 42.048821 20.055597 -10.052333 0 2079 -10.052333 -10.052333 31.000339 30.896598 42.048821 20.055597 -10.052333 0 Loop time of 1.49856 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 = -10.0523332853 -10.0523332853 -10.0523332853 Force two-norm initial, final = 0.263128 0.263128 Force max component initial, final = 0.110386 0.110386 Final line search alpha, max atom move = 1.7279e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.02168 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079 -10.051256 -10.051256 33.271652 29.69953 43.426267 26.689159 -10.051256 0 2080 -10.051256 -10.051256 33.271652 29.69953 43.426267 26.689159 -10.051256 0 Loop time of 1.54979 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 = -10.0512557264 -10.0512557264 -10.0512557264 Force two-norm initial, final = 0.265253 0.265253 Force max component initial, final = 0.114002 0.114002 Final line search alpha, max atom move = 1.67309e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 94.54 Neigh | 0.023979 | 0.023979 | 0.023979 | 0.0 | 1.55 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04195 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080 -10.049923 -10.049923 36.152079 28.395222 44.892103 35.168912 -10.049923 0 2081 -10.049923 -10.049923 36.152079 28.395222 44.892103 35.168912 -10.049923 0 Loop time of 1.50276 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 = -10.0499228961 -10.0499228961 -10.0499228961 Force two-norm initial, final = 0.269607 0.269607 Force max component initial, final = 0.11785 0.11785 Final line search alpha, max atom move = 1.61846e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4752 | 1.4752 | 1.4752 | 0.0 | 98.17 Neigh | 0.003602 | 0.003602 | 0.003602 | 0.0 | 0.24 Comm | 0.0023036 | 0.0023036 | 0.0023036 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016321 | 0.016321 | 0.016321 | 0.0 | 1.09 Other | | 0.005297 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081 -10.048423 -10.048423 39.393733 27.075315 46.447386 44.658497 -10.048423 0 2082 -10.048423 -10.048423 39.393733 27.075315 46.447386 44.658497 -10.048423 0 Loop time of 1.51129 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 = -10.0484231447 -10.0484231447 -10.0484231447 Force two-norm initial, final = 0.276712 0.276712 Force max component initial, final = 0.121933 0.121933 Final line search alpha, max atom move = 1.56427e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 96.55 Neigh | 0.023943 | 0.023943 | 0.023943 | 0.0 | 1.58 Comm | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082 -10.046872 -10.046872 42.719728 25.803749 47.938174 54.41726 -10.046872 0 2083 -10.046872 -10.046872 42.719728 25.803749 47.938174 54.41726 -10.046872 0 Loop time of 1.51241 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 = -10.0468715466 -10.0468715466 -10.0468715466 Force two-norm initial, final = 0.286248 0.286248 Force max component initial, final = 0.142855 0.142855 Final line search alpha, max atom move = 1.33517e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 99.25 Neigh | 0.003654 | 0.003654 | 0.003654 | 0.0 | 0.24 Comm | 0.0022757 | 0.0022757 | 0.0022757 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.005317 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083 -10.04542 -10.04542 45.828303 24.62931 49.326435 63.529165 -10.04542 0 2084 -10.04542 -10.04542 45.828303 24.62931 49.326435 63.529165 -10.04542 0 Loop time of 1.52808 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 = -10.045419742 -10.045419742 -10.045419742 Force two-norm initial, final = 0.297036 0.297036 Force max component initial, final = 0.166775 0.166775 Final line search alpha, max atom move = 1.14366e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4019 | 1.4019 | 1.4019 | 0.0 | 91.74 Neigh | 0.040392 | 0.040392 | 0.040392 | 0.0 | 2.64 Comm | 0.0024116 | 0.0024116 | 0.0024116 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.02039 | 0.02039 | 0.02039 | 0.0 | 1.33 Other | | 0.06296 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084 -10.044173 -10.044173 48.46829 23.693239 50.517593 71.194038 -10.044173 0 2085 -10.044173 -10.044173 48.46829 23.693239 50.517593 71.194038 -10.044173 0 Loop time of 1.51147 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 = -10.0441732235 -10.0441732235 -10.0441732235 Force two-norm initial, final = 0.307417 0.307417 Force max component initial, final = 0.186897 0.186897 Final line search alpha, max atom move = 1.02054e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4023 | 1.4023 | 1.4023 | 0.0 | 92.77 Neigh | 0.040307 | 0.040307 | 0.040307 | 0.0 | 2.67 Comm | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.06653 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085 -10.043257 -10.043257 50.40141 22.962943 51.405063 76.836224 -10.043257 0 2086 -10.043257 -10.043257 50.40141 22.962943 51.405063 76.836224 -10.043257 0 Loop time of 1.51169 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 = -10.0432570359 -10.0432570359 -10.0432570359 Force two-norm initial, final = 0.315729 0.315729 Force max component initial, final = 0.201709 0.201709 Final line search alpha, max atom move = 9.45596e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 97.90 Neigh | 0.0036347 | 0.0036347 | 0.0036347 | 0.0 | 0.24 Comm | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02568 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086 -10.042865 -10.042865 51.375777 22.529552 51.826186 79.771594 -10.042865 0 2087 -10.042865 -10.042865 51.375777 22.529552 51.826186 79.771594 -10.042865 0 Loop time of 1.52893 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 = -10.0428650415 -10.0428650415 -10.0428650415 Force two-norm initial, final = 0.320151 0.320151 Force max component initial, final = 0.209414 0.209414 Final line search alpha, max atom move = 9.10801e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 95.25 Neigh | 0.044541 | 0.044541 | 0.044541 | 0.0 | 2.91 Comm | 0.0023427 | 0.0023427 | 0.0023427 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68526 ave 68526 max 68526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68526 Ave neighs/atom = 590.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087 -10.042941 -10.042941 51.377381 22.368375 51.799772 79.963996 -10.042941 0 2088 -10.042941 -10.042941 51.377381 22.368375 51.799772 79.963996 -10.042941 0 Loop time of 1.52065 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 = -10.0429408491 -10.0429408491 -10.0429408491 Force two-norm initial, final = 0.320303 0.320303 Force max component initial, final = 0.20992 0.20992 Final line search alpha, max atom move = 9.08609e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4278 | 1.4278 | 1.4278 | 0.0 | 93.89 Neigh | 0.003773 | 0.003773 | 0.003773 | 0.0 | 0.25 Comm | 0.043014 | 0.043014 | 0.043014 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.04605 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 2088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088 -10.04339 -10.04339 50.472997 22.650703 51.407554 77.360735 -10.04339 0 2089 -10.04339 -10.04339 50.472997 22.650703 51.407554 77.360735 -10.04339 0 Loop time of 1.53363 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 = -10.0433902586 -10.0433902586 -10.0433902586 Force two-norm initial, final = 0.316251 0.316251 Force max component initial, final = 0.203086 0.203086 Final line search alpha, max atom move = 9.39185e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5221 | 1.5221 | 1.5221 | 0.0 | 99.25 Neigh | 0.0037138 | 0.0037138 | 0.0037138 | 0.0 | 0.24 Comm | 0.0023758 | 0.0023758 | 0.0023758 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.005329 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089 -10.044234 -10.044234 48.694257 23.330629 50.61063 72.141514 -10.044234 0 2090 -10.044234 -10.044234 48.694257 23.330629 50.61063 72.141514 -10.044234 0 Loop time of 1.53237 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 = -10.0442339953 -10.0442339953 -10.0442339953 Force two-norm initial, final = 0.308511 0.308511 Force max component initial, final = 0.189384 0.189384 Final line search alpha, max atom move = 1.00713e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 96.59 Neigh | 0.04441 | 0.04441 | 0.04441 | 0.0 | 2.90 Comm | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.00539 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 2090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090 -10.045425 -10.045425 46.173233 24.259848 49.519326 64.740526 -10.045425 0 2091 -10.045425 -10.045425 46.173233 24.259848 49.519326 64.740526 -10.045425 0 Loop time of 1.52159 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 = -10.0454245226 -10.0454245226 -10.0454245226 Force two-norm initial, final = 0.298379 0.298379 Force max component initial, final = 0.169955 0.169955 Final line search alpha, max atom move = 1.12226e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 94.43 Neigh | 0.044548 | 0.044548 | 0.044548 | 0.0 | 2.93 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02157 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091 -10.046844 -10.046844 43.136261 25.400892 48.180643 55.827247 -10.046844 0 2092 -10.046844 -10.046844 43.136261 25.400892 48.180643 55.827247 -10.046844 0 Loop time of 1.55623 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 = -10.046843901 -10.046843901 -10.046843901 Force two-norm initial, final = 0.287588 0.287588 Force max component initial, final = 0.146556 0.146556 Final line search alpha, max atom move = 1.30144e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5041 | 1.5041 | 1.5041 | 0.0 | 96.65 Neigh | 0.0037668 | 0.0037668 | 0.0037668 | 0.0 | 0.24 Comm | 0.0022604 | 0.0022604 | 0.0022604 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.04605 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 2092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092 -10.048465 -10.048465 39.770334 26.576322 46.673995 46.060686 -10.048465 0 2093 -10.048465 -10.048465 39.770334 26.576322 46.673995 46.060686 -10.048465 0 Loop time of 1.53072 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 = -10.0484652178 -10.0484652178 -10.0484652178 Force two-norm initial, final = 0.277612 0.277612 Force max component initial, final = 0.122527 0.122527 Final line search alpha, max atom move = 1.55667e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4417 | 1.4417 | 1.4417 | 0.0 | 94.18 Neigh | 0.024055 | 0.024055 | 0.024055 | 0.0 | 1.57 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.04215 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093 -10.050001 -10.050001 36.478725 27.898007 45.10811 36.430059 -10.050001 0 2094 -10.050001 -10.050001 36.478725 27.898007 45.10811 36.430059 -10.050001 0 Loop time of 1.5301 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 = -10.0500010143 -10.0500010143 -10.0500010143 Force two-norm initial, final = 0.270044 0.270044 Force max component initial, final = 0.118417 0.118417 Final line search alpha, max atom move = 1.61071e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 94.18 Neigh | 0.0404 | 0.0404 | 0.0404 | 0.0 | 2.64 Comm | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094 -10.051374 -10.051374 33.509665 29.165524 43.658647 27.704826 -10.051374 0 2095 -10.051374 -10.051374 33.509665 29.165524 43.658647 27.704826 -10.051374 0 Loop time of 1.53476 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 = -10.0513742945 -10.0513742945 -10.0513742945 Force two-norm initial, final = 0.265286 0.265286 Force max component initial, final = 0.114612 0.114612 Final line search alpha, max atom move = 1.66418e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 94.21 Neigh | 0.0036759 | 0.0036759 | 0.0036759 | 0.0 | 0.24 Comm | 0.022711 | 0.022711 | 0.022711 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.06237 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095 -10.052456 -10.052456 31.144332 30.439393 42.258036 20.735568 -10.052456 0 2096 -10.052456 -10.052456 31.144332 30.439393 42.258036 20.735568 -10.052456 0 Loop time of 1.51249 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 = -10.052456218 -10.052456218 -10.052456218 Force two-norm initial, final = 0.262954 0.262954 Force max component initial, final = 0.110935 0.110935 Final line search alpha, max atom move = 1.71934e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5049 | 1.5049 | 1.5049 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.005425 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096 -10.053209 -10.053209 29.577772 31.636488 41.002667 16.094162 -10.053209 0 2097 -10.053209 -10.053209 29.577772 31.636488 41.002667 16.094162 -10.053209 0 Loop time of 1.50485 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 = -10.0532086023 -10.0532086023 -10.0532086023 Force two-norm initial, final = 0.262094 0.262094 Force max component initial, final = 0.107639 0.107639 Final line search alpha, max atom move = 1.77198e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.06652 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097 -10.053335 -10.053335 29.175598 32.836818 40.04419 14.645787 -10.053335 0 2098 -10.053335 -10.053335 29.175598 32.836818 40.04419 14.645787 -10.053335 0 Loop time of 1.50558 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 = -10.0533351184 -10.0533351184 -10.0533351184 Force two-norm initial, final = 0.262113 0.262113 Force max component initial, final = 0.105123 0.105123 Final line search alpha, max atom move = 1.8144e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098 -10.052972 -10.052972 29.939898 33.827068 39.326051 16.666575 -10.052972 0 2099 -10.052972 -10.052972 29.939898 33.827068 39.326051 16.666575 -10.052972 0 Loop time of 1.57531 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 = -10.0529724447 -10.0529724447 -10.0529724447 Force two-norm initial, final = 0.262291 0.262291 Force max component initial, final = 0.103238 0.103238 Final line search alpha, max atom move = 9.23765e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04661 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099 -10.052046 -10.052046 31.993902 34.589249 38.846917 22.54554 -10.052046 0 2100 -10.052046 -10.052046 31.993902 34.589249 38.846917 22.54554 -10.052046 0 Loop time of 1.62248 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 = -10.0520455572 -10.0520455572 -10.0520455572 Force two-norm initial, final = 0.26324 0.26324 Force max component initial, final = 0.10198 0.10198 Final line search alpha, max atom move = 9.35158e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 94.23 Neigh | 0.04459 | 0.04459 | 0.04459 | 0.0 | 2.75 Comm | 0.022937 | 0.022937 | 0.022937 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.0261 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100 -10.050506 -10.050506 35.394818 35.071823 38.641413 32.471218 -10.050506 0 2101 -10.050506 -10.050506 35.394818 35.071823 38.641413 32.471218 -10.050506 0 Loop time of 1.61532 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 = -10.0505061898 -10.0505061898 -10.0505061898 Force two-norm initial, final = 0.266857 0.266857 Force max component initial, final = 0.101441 0.101441 Final line search alpha, max atom move = 9.40132e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 94.24 Neigh | 0.023966 | 0.023966 | 0.023966 | 0.0 | 1.48 Comm | 0.0024695 | 0.0024695 | 0.0024695 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.06656 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101 -10.048287 -10.048287 40.163915 35.294388 38.694108 46.503249 -10.048287 0 2102 -10.048287 -10.048287 40.163915 35.294388 38.694108 46.503249 -10.048287 0 Loop time of 1.52639 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 = -10.0482873618 -10.0482873618 -10.0482873618 Force two-norm initial, final = 0.276235 0.276235 Force max component initial, final = 0.122079 0.122079 Final line search alpha, max atom move = 1.56239e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4539 | 1.4539 | 1.4539 | 0.0 | 95.25 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.24 Comm | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Other | | 0.06653 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102 -10.045392 -10.045392 46.216067 35.160288 39.055536 64.432376 -10.045392 0 2103 -10.045392 -10.045392 46.216067 35.160288 39.055536 64.432376 -10.045392 0 Loop time of 1.52602 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 = -10.0453916544 -10.0453916544 -10.0453916544 Force two-norm initial, final = 0.294782 0.294782 Force max component initial, final = 0.169146 0.169146 Final line search alpha, max atom move = 1.12763e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 96.85 Neigh | 0.003655 | 0.003655 | 0.003655 | 0.0 | 0.24 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.00 Other | | 0.02172 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103 -10.042005 -10.042005 53.271866 34.601023 39.56055 85.654026 -10.042005 0 2104 -10.042005 -10.042005 53.271866 34.601023 39.56055 85.654026 -10.042005 0 Loop time of 1.50855 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 = -10.0420051287 -10.0420051287 -10.0420051287 Force two-norm initial, final = 0.324417 0.324417 Force max component initial, final = 0.224857 0.224857 Final line search alpha, max atom move = 8.4825e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 95.46 Neigh | 0.0036118 | 0.0036118 | 0.0036118 | 0.0 | 0.24 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104 -10.038163 -10.038163 61.114031 33.542903 40.270497 109.52869 -10.038163 0 2105 -10.038163 -10.038163 61.114031 33.542903 40.270497 109.52869 -10.038163 0 Loop time of 1.53497 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 = -10.0381634303 -10.0381634303 -10.0381634303 Force two-norm initial, final = 0.365419 0.365419 Force max component initial, final = 0.287532 0.287532 Final line search alpha, max atom move = 6.63352e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4213 | 1.4213 | 1.4213 | 0.0 | 92.59 Neigh | 0.04455 | 0.04455 | 0.04455 | 0.0 | 2.90 Comm | 0.022858 | 0.022858 | 0.022858 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9055 ave 9055 max 9055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105 -10.034218 -10.034218 69.238213 32.043884 41.022868 134.64789 -10.034218 0 2106 -10.034218 -10.034218 69.238213 32.043884 41.022868 134.64789 -10.034218 0 Loop time of 1.53509 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 = -10.0342184523 -10.0342184523 -10.0342184523 Force two-norm initial, final = 0.414676 0.414676 Force max component initial, final = 0.353474 0.353474 Final line search alpha, max atom move = 5.396e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 93.91 Neigh | 0.003778 | 0.003778 | 0.003778 | 0.0 | 0.25 Comm | 0.022842 | 0.022842 | 0.022842 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Other | | 0.06675 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106 -10.030193 -10.030193 77.356018 30.217916 41.827808 160.02233 -10.030193 0 2107 -10.030193 -10.030193 77.356018 30.217916 41.827808 160.02233 -10.030193 0 Loop time of 1.52802 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 = -10.0301929079 -10.0301929079 -10.0301929079 Force two-norm initial, final = 0.468962 0.468962 Force max component initial, final = 0.420087 0.420087 Final line search alpha, max atom move = 4.54037e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4144 | 1.4144 | 1.4144 | 0.0 | 92.56 Neigh | 0.044587 | 0.044587 | 0.044587 | 0.0 | 2.92 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107 -10.02645 -10.02645 84.901757 28.220243 42.607782 183.87724 -10.02645 0 2108 -10.02645 -10.02645 84.901757 28.220243 42.607782 183.87724 -10.02645 0 Loop time of 1.53201 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 = -10.0264496167 -10.0264496167 -10.0264496167 Force two-norm initial, final = 0.522874 0.522874 Force max component initial, final = 0.48271 0.48271 Final line search alpha, max atom move = 3.95133e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 93.91 Neigh | 0.044613 | 0.044613 | 0.044613 | 0.0 | 2.91 Comm | 0.0023942 | 0.0023942 | 0.0023942 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68390 ave 68390 max 68390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68390 Ave neighs/atom = 589.569 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 : 2108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108 -10.023214 -10.023214 91.416897 26.288561 43.292943 204.66919 -10.023214 0 2109 -10.023214 -10.023214 91.416897 26.288561 43.292943 204.66919 -10.023214 0 Loop time of 1.53173 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 = -10.0232144433 -10.0232144433 -10.0232144433 Force two-norm initial, final = 0.571533 0.571533 Force max component initial, final = 0.537293 0.537293 Final line search alpha, max atom move = 3.54992e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 94.45 Neigh | 0.024135 | 0.024135 | 0.024135 | 0.0 | 1.58 Comm | 0.035063 | 0.035063 | 0.035063 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109 -10.020746 -10.020746 96.444812 24.592421 43.835218 220.9068 -10.020746 0 2110 -10.020746 -10.020746 96.444812 24.592421 43.835218 220.9068 -10.020746 0 Loop time of 1.5338 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 = -10.0207456074 -10.0207456074 -10.0207456074 Force two-norm initial, final = 0.610351 0.610351 Force max component initial, final = 0.579919 0.579919 Final line search alpha, max atom move = 3.28899e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 99.25 Neigh | 0.003628 | 0.003628 | 0.003628 | 0.0 | 0.24 Comm | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.005389 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110 -10.019115 -10.019115 99.72092 23.441333 44.204999 231.51643 -10.019115 0 2111 -10.019115 -10.019115 99.72092 23.441333 44.204999 231.51643 -10.019115 0 Loop time of 1.60456 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 = -10.019115159 -10.019115159 -10.019115159 Force two-norm initial, final = 0.636062 0.636062 Force max component initial, final = 0.607771 0.607771 Final line search alpha, max atom move = 1.56913e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 96.70 Neigh | 0.044616 | 0.044616 | 0.044616 | 0.0 | 2.78 Comm | 0.0025647 | 0.0025647 | 0.0025647 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005719 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111 -10.018491 -10.018491 100.97796 22.956824 44.361119 235.61593 -10.018491 0 2112 -10.018491 -10.018491 100.97796 22.956824 44.361119 235.61593 -10.018491 0 Loop time of 1.60518 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 = -10.0184914572 -10.0184914572 -10.0184914572 Force two-norm initial, final = 0.64606 0.64606 Force max component initial, final = 0.618533 0.618533 Final line search alpha, max atom move = 1.54183e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.532 | 1.532 | 1.532 | 0.0 | 95.44 Neigh | 0.024258 | 0.024258 | 0.024258 | 0.0 | 1.51 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112 -10.019011 -10.019011 100.05778 23.186706 44.234595 232.75204 -10.019011 0 2113 -10.019011 -10.019011 100.05778 23.186706 44.234595 232.75204 -10.019011 0 Loop time of 1.60005 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 = -10.0190110073 -10.0190110073 -10.0190110073 Force two-norm initial, final = 0.639029 0.639029 Force max component initial, final = 0.611015 0.611015 Final line search alpha, max atom move = 1.5608e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5678 | 1.5678 | 1.5678 | 0.0 | 97.99 Neigh | 0.0037532 | 0.0037532 | 0.0037532 | 0.0 | 0.23 Comm | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113 -10.020523 -10.020523 97.111634 24.106975 43.899754 223.32817 -10.020523 0 2114 -10.020523 -10.020523 97.111634 24.106975 43.899754 223.32817 -10.020523 0 Loop time of 1.52976 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 = -10.0205229797 -10.0205229797 -10.0205229797 Force two-norm initial, final = 0.616115 0.616115 Force max component initial, final = 0.586276 0.586276 Final line search alpha, max atom move = 3.25333e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4815 | 1.4815 | 1.4815 | 0.0 | 96.85 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.24 Comm | 0.022742 | 0.022742 | 0.022742 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114 -10.022881 -10.022881 92.373787 25.644792 43.380488 208.09608 -10.022881 0 2115 -10.022881 -10.022881 92.373787 25.644792 43.380488 208.09608 -10.022881 0 Loop time of 1.53869 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 = -10.0228813786 -10.0228813786 -10.0228813786 Force two-norm initial, final = 0.579551 0.579551 Force max component initial, final = 0.546289 0.546289 Final line search alpha, max atom move = 3.49147e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5272 | 1.5272 | 1.5272 | 0.0 | 99.25 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 0.24 Comm | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.005328 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115 -10.025975 -10.025975 86.126456 27.568489 42.731789 188.07909 -10.025975 0 2116 -10.025975 -10.025975 86.126456 27.568489 42.731789 188.07909 -10.025975 0 Loop time of 1.50779 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 = -10.0259745134 -10.0259745134 -10.0259745134 Force two-norm initial, final = 0.53247 0.53247 Force max component initial, final = 0.493741 0.493741 Final line search alpha, max atom move = 3.86306e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 97.91 Neigh | 0.0036349 | 0.0036349 | 0.0036349 | 0.0 | 0.24 Comm | 0.022663 | 0.022663 | 0.022663 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Other | | 0.005214 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116 -10.029591 -10.029591 78.782735 29.649893 42.003722 164.69459 -10.029591 0 2117 -10.029591 -10.029591 78.782735 29.649893 42.003722 164.69459 -10.029591 0 Loop time of 1.50985 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 = -10.0295906173 -10.0295906173 -10.0295906173 Force two-norm initial, final = 0.479233 0.479233 Force max component initial, final = 0.432352 0.432352 Final line search alpha, max atom move = 4.41156e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4415 | 1.4415 | 1.4415 | 0.0 | 95.47 Neigh | 0.0035841 | 0.0035841 | 0.0035841 | 0.0 | 0.24 Comm | 0.022707 | 0.022707 | 0.022707 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.04198 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117 -10.033536 -10.033536 70.773474 31.54693 41.217102 139.55639 -10.033536 0 2118 -10.033536 -10.033536 70.773474 31.54693 41.217102 139.55639 -10.033536 0 Loop time of 1.53205 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 = -10.0335357661 -10.0335357661 -10.0335357661 Force two-norm initial, final = 0.424791 0.424791 Force max component initial, final = 0.36636 0.36636 Final line search alpha, max atom move = 5.20621e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 95.51 Neigh | 0.044618 | 0.044618 | 0.044618 | 0.0 | 2.91 Comm | 0.018756 | 0.018756 | 0.018756 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.005409 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118 -10.037535 -10.037535 62.598538 33.128906 40.416305 114.2504 -10.037535 0 2119 -10.037535 -10.037535 62.598538 33.128906 40.416305 114.2504 -10.037535 0 Loop time of 1.51713 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 = -10.0375351598 -10.0375351598 -10.0375351598 Force two-norm initial, final = 0.374133 0.374133 Force max component initial, final = 0.299927 0.299927 Final line search alpha, max atom move = 6.35937e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 99.24 Neigh | 0.0036631 | 0.0036631 | 0.0036631 | 0.0 | 0.24 Comm | 0.002377 | 0.002377 | 0.002377 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Other | | 0.005455 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119 -10.041293 -10.041293 54.759581 34.339695 39.760688 90.178359 -10.041293 0 2120 -10.041293 -10.041293 54.759581 34.339695 39.760688 90.178359 -10.041293 0 Loop time of 1.50862 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 = -10.0412928106 -10.0412928106 -10.0412928106 Force two-norm initial, final = 0.33163 0.33163 Force max component initial, final = 0.236734 0.236734 Final line search alpha, max atom move = 8.05692e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 95.17 Neigh | 0.0036321 | 0.0036321 | 0.0036321 | 0.0 | 0.24 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120 -10.044687 -10.044687 47.593778 35.097263 39.234556 68.449514 -10.044687 0 2121 -10.044687 -10.044687 47.593778 35.097263 39.234556 68.449514 -10.044687 0 Loop time of 1.5134 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 = -10.0446867555 -10.0446867555 -10.0446867555 Force two-norm initial, final = 0.299916 0.299916 Force max component initial, final = 0.179692 0.179692 Final line search alpha, max atom move = 1.06145e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 96.55 Neigh | 0.0035591 | 0.0035591 | 0.0035591 | 0.0 | 0.24 Comm | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9095 ave 9095 max 9095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68558 ave 68558 max 68558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68558 Ave neighs/atom = 591.017 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 : 2121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121 -10.047634 -10.047634 41.364396 35.348407 38.882206 49.862576 -10.047634 0 2122 -10.047634 -10.047634 41.364396 35.348407 38.882206 49.862576 -10.047634 0 Loop time of 1.5296 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 = -10.0476338762 -10.0476338762 -10.0476338762 Force two-norm initial, final = 0.279391 0.279391 Force max component initial, final = 0.130898 0.130898 Final line search alpha, max atom move = 1.45713e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 95.27 Neigh | 0.044414 | 0.044414 | 0.044414 | 0.0 | 2.90 Comm | 0.0023034 | 0.0023034 | 0.0023034 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.02557 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2122 -10.050018 -10.050018 36.308476 35.184653 38.713856 35.026919 -10.050018 0 2123 -10.050018 -10.050018 36.308476 35.184653 38.713856 35.026919 -10.050018 0 Loop time of 1.58556 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 = -10.0500177864 -10.0500177864 -10.0500177864 Force two-norm initial, final = 0.268355 0.268355 Force max component initial, final = 0.101631 0.101631 Final line search alpha, max atom move = 9.38372e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 96.68 Neigh | 0.0035672 | 0.0035672 | 0.0035672 | 0.0 | 0.22 Comm | 0.0024226 | 0.0024226 | 0.0024226 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.0466 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123 -10.051688 -10.051688 32.634735 34.701871 38.854886 24.347449 -10.051688 0 2124 -10.051688 -10.051688 32.634735 34.701871 38.854886 24.347449 -10.051688 0 Loop time of 1.58192 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 = -10.0516878862 -10.0516878862 -10.0516878862 Force two-norm initial, final = 0.26383 0.26383 Force max component initial, final = 0.102001 0.102001 Final line search alpha, max atom move = 9.34966e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5295 | 1.5295 | 1.5295 | 0.0 | 96.69 Neigh | 0.003547 | 0.003547 | 0.003547 | 0.0 | 0.22 Comm | 0.00245 | 0.00245 | 0.00245 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04638 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8995 ave 8995 max 8995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 2124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124 -10.052784 -10.052784 30.276832 33.919232 39.214992 17.696273 -10.052784 0 2125 -10.052784 -10.052784 30.276832 33.919232 39.214992 17.696273 -10.052784 0 Loop time of 1.57889 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 = -10.0527840081 -10.0527840081 -10.0527840081 Force two-norm initial, final = 0.262394 0.262394 Force max component initial, final = 0.102946 0.102946 Final line search alpha, max atom move = 9.26381e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.571 | 1.571 | 1.571 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Other | | 0.005641 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125 -10.053128 -10.053128 29.359517 33.066713 39.947753 15.064085 -10.053128 0 2126 -10.053128 -10.053128 29.359517 33.066713 39.947753 15.064085 -10.053128 0 Loop time of 1.57914 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 = -10.0531282368 -10.0531282368 -10.0531282368 Force two-norm initial, final = 0.262335 0.262335 Force max component initial, final = 0.10487 0.10487 Final line search alpha, max atom move = 9.09388e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5508 | 1.5508 | 1.5508 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.02609 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2126 -10.053028 -10.053028 29.591288 32.042294 40.864615 15.866954 -10.053028 0 2127 -10.053028 -10.053028 29.591288 32.042294 40.864615 15.866954 -10.053028 0 Loop time of 1.52048 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 = -10.0530278832 -10.0530278832 -10.0530278832 Force two-norm initial, final = 0.262404 0.262404 Force max component initial, final = 0.107277 0.107277 Final line search alpha, max atom move = 1.77797e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4231 | 1.4231 | 1.4231 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051174 | 0.051174 | 0.051174 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9212 ave 9212 max 9212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127 -10.052343 -10.052343 30.980239 30.909792 42.034711 19.996214 -10.052343 0 2128 -10.052343 -10.052343 30.980239 30.909792 42.034711 19.996214 -10.052343 0 Loop time of 1.50474 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 = -10.052342755 -10.052342755 -10.052342755 Force two-norm initial, final = 0.263115 0.263115 Force max component initial, final = 0.110349 0.110349 Final line search alpha, max atom move = 1.72848e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.04629 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128 -10.053078 -10.053078 29.299568 30.595092 42.0514 15.252212 -10.053078 0 2129 -10.053078 -10.053078 29.299568 30.595092 42.0514 15.252212 -10.053078 0 Loop time of 1.50423 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 = -10.0530775279 -10.0530775279 -10.0530775279 Force two-norm initial, final = 0.262542 0.262542 Force max component initial, final = 0.110392 0.110392 Final line search alpha, max atom move = 1.72779e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4354 | 1.4354 | 1.4354 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021753 | 0.0021753 | 0.0021753 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.06661 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129 -10.052295 -10.052295 31.026877 29.345997 43.437589 20.297045 -10.052295 0 2130 -10.052295 -10.052295 31.026877 29.345997 43.437589 20.297045 -10.052295 0 Loop time of 1.48692 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 = -10.0522950425 -10.0522950425 -10.0522950425 Force two-norm initial, final = 0.26348 0.26348 Force max component initial, final = 0.114031 0.114031 Final line search alpha, max atom move = 1.67265e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4384 | 1.4384 | 1.4384 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.04633 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130 -10.051155 -10.051155 33.454483 28.064104 44.94708 27.352266 -10.051155 0 2131 -10.051155 -10.051155 33.454483 28.064104 44.94708 27.352266 -10.051155 0 Loop time of 1.53298 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 = -10.0511550745 -10.0511550745 -10.0511550745 Force two-norm initial, final = 0.265994 0.265994 Force max component initial, final = 0.117994 0.117994 Final line search alpha, max atom move = 1.61648e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4069 | 1.4069 | 1.4069 | 0.0 | 91.78 Neigh | 0.040417 | 0.040417 | 0.040417 | 0.0 | 2.64 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Other | | 0.04226 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131 -10.049897 -10.049897 36.225877 26.738794 46.503016 35.43582 -10.049897 0 2132 -10.049897 -10.049897 36.225877 26.738794 46.503016 35.43582 -10.049897 0 Loop time of 1.50839 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 = -10.0498972058 -10.0498972058 -10.0498972058 Force two-norm initial, final = 0.270456 0.270456 Force max component initial, final = 0.122079 0.122079 Final line search alpha, max atom move = 1.56239e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 94.09 Neigh | 0.040424 | 0.040424 | 0.040424 | 0.0 | 2.68 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 2132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132 -10.048511 -10.048511 39.168031 25.541903 48.05008 43.912111 -10.048511 0 2133 -10.048511 -10.048511 39.168031 25.541903 48.05008 43.912111 -10.048511 0 Loop time of 1.50806 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 = -10.0485108041 -10.0485108041 -10.0485108041 Force two-norm initial, final = 0.27704 0.27704 Force max component initial, final = 0.12614 0.12614 Final line search alpha, max atom move = 1.51209e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4966 | 1.4966 | 1.4966 | 0.0 | 99.24 Neigh | 0.0036139 | 0.0036139 | 0.0036139 | 0.0 | 0.24 Comm | 0.0023534 | 0.0023534 | 0.0023534 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.005404 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 2133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133 -10.047337 -10.047337 41.843982 24.402603 49.398505 51.730837 -10.047337 0 2134 -10.047337 -10.047337 41.843982 24.402603 49.398505 51.730837 -10.047337 0 Loop time of 1.53345 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 = -10.0473367489 -10.0473367489 -10.0473367489 Force two-norm initial, final = 0.284497 0.284497 Force max component initial, final = 0.135803 0.135803 Final line search alpha, max atom move = 1.4045e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 93.90 Neigh | 0.044486 | 0.044486 | 0.044486 | 0.0 | 2.90 Comm | 0.0024707 | 0.0024707 | 0.0024707 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.04652 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68526 ave 68526 max 68526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68526 Ave neighs/atom = 590.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134 -10.046214 -10.046214 44.214467 23.503767 50.594993 58.544642 -10.046214 0 2135 -10.046214 -10.046214 44.214467 23.503767 50.594993 58.544642 -10.046214 0 Loop time of 1.52775 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 = -10.04621402 -10.04621402 -10.04621402 Force two-norm initial, final = 0.292254 0.292254 Force max component initial, final = 0.15369 0.15369 Final line search alpha, max atom move = 1.24104e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.414 | 1.414 | 1.414 | 0.0 | 92.55 Neigh | 0.044636 | 0.044636 | 0.044636 | 0.0 | 2.92 Comm | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.06662 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135 -10.045379 -10.045379 45.964259 22.871258 51.48361 63.537909 -10.045379 0 2136 -10.045379 -10.045379 45.964259 22.871258 51.48361 63.537909 -10.045379 0 Loop time of 1.52812 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 = -10.0453789432 -10.0453789432 -10.0453789432 Force two-norm initial, final = 0.298575 0.298575 Force max component initial, final = 0.166798 0.166798 Final line search alpha, max atom move = 1.14351e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 95.24 Neigh | 0.003665 | 0.003665 | 0.003665 | 0.0 | 0.24 Comm | 0.063602 | 0.063602 | 0.063602 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.00 Other | | 0.005421 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136 -10.045059 -10.045059 46.821423 22.453672 51.896493 66.114105 -10.045059 0 2137 -10.045059 -10.045059 46.821423 22.453672 51.896493 66.114105 -10.045059 0 Loop time of 1.53217 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 = -10.0450592832 -10.0450592832 -10.0450592832 Force two-norm initial, final = 0.301877 0.301877 Force max component initial, final = 0.173561 0.173561 Final line search alpha, max atom move = 1.09895e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 93.93 Neigh | 0.044423 | 0.044423 | 0.044423 | 0.0 | 2.90 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137 -10.045096 -10.045096 46.852886 22.314063 51.928043 66.316551 -10.045096 0 2138 -10.045096 -10.045096 46.852886 22.314063 51.928043 66.316551 -10.045096 0 Loop time of 1.533 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 = -10.0450963101 -10.0450963101 -10.0450963101 Force two-norm initial, final = 0.302071 0.302071 Force max component initial, final = 0.174093 0.174093 Final line search alpha, max atom move = 1.09559e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 97.90 Neigh | 0.003819 | 0.003819 | 0.003819 | 0.0 | 0.25 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.005547 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138 -10.045553 -10.045553 46.005789 22.541923 51.48779 63.987655 -10.045553 0 2139 -10.045553 -10.045553 46.005789 22.541923 51.48779 63.987655 -10.045553 0 Loop time of 1.5376 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 = -10.0455525628 -10.0455525628 -10.0455525628 Force two-norm initial, final = 0.298847 0.298847 Force max component initial, final = 0.167979 0.167979 Final line search alpha, max atom move = 1.13547e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4689 | 1.4689 | 1.4689 | 0.0 | 95.53 Neigh | 0.024027 | 0.024027 | 0.024027 | 0.0 | 1.56 Comm | 0.0024467 | 0.0024467 | 0.0024467 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.04215 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139 -10.046257 -10.046257 44.454323 23.16442 50.734639 59.46391 -10.046257 0 2140 -10.046257 -10.046257 44.454323 23.16442 50.734639 59.46391 -10.046257 0 Loop time of 1.53249 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 = -10.0462571048 -10.0462571048 -10.0462571048 Force two-norm initial, final = 0.293144 0.293144 Force max component initial, final = 0.156103 0.156103 Final line search alpha, max atom move = 1.22185e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4434 | 1.4434 | 1.4434 | 0.0 | 94.19 Neigh | 0.04445 | 0.04445 | 0.04445 | 0.0 | 2.90 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02178 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140 -10.047326 -10.047326 42.199339 24.011393 49.630875 52.955748 -10.047326 0 2141 -10.047326 -10.047326 42.199339 24.011393 49.630875 52.955748 -10.047326 0 Loop time of 1.50592 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 = -10.0473264781 -10.0473264781 -10.0473264781 Force two-norm initial, final = 0.285606 0.285606 Force max component initial, final = 0.139018 0.139018 Final line search alpha, max atom move = 1.37201e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 99.23 Neigh | 0.0037441 | 0.0037441 | 0.0037441 | 0.0 | 0.25 Comm | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.005373 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2141 -10.04853 -10.04853 39.545098 25.115025 48.290729 45.22954 -10.04853 0 2142 -10.04853 -10.04853 39.545098 25.115025 48.290729 45.22954 -10.04853 0 Loop time of 1.50835 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 = -10.04852962 -10.04852962 -10.04852962 Force two-norm initial, final = 0.277941 0.277941 Force max component initial, final = 0.126772 0.126772 Final line search alpha, max atom move = 1.50455e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4969 | 1.4969 | 1.4969 | 0.0 | 99.24 Neigh | 0.0036669 | 0.0036669 | 0.0036669 | 0.0 | 0.24 Comm | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.005377 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142 -10.04995 -10.04995 36.585378 26.230384 46.76818 36.757569 -10.04995 0 2143 -10.04995 -10.04995 36.585378 26.230384 46.76818 36.757569 -10.04995 0 Loop time of 1.52863 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 = -10.0499498078 -10.0499498078 -10.0499498078 Force two-norm initial, final = 0.271025 0.271025 Force max component initial, final = 0.122775 0.122775 Final line search alpha, max atom move = 1.55354e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4026 | 1.4026 | 1.4026 | 0.0 | 91.75 Neigh | 0.044512 | 0.044512 | 0.044512 | 0.0 | 2.91 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.05867 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68582 ave 68582 max 68582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68582 Ave neighs/atom = 591.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143 -10.051307 -10.051307 33.708262 27.481038 45.143336 28.500412 -10.051307 0 2144 -10.051307 -10.051307 33.708262 27.481038 45.143336 28.500412 -10.051307 0 Loop time of 1.55066 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 = -10.0513073471 -10.0513073471 -10.0513073471 Force two-norm initial, final = 0.26604 0.26604 Force max component initial, final = 0.118509 0.118509 Final line search alpha, max atom move = 1.60945e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4778 | 1.4778 | 1.4778 | 0.0 | 95.30 Neigh | 0.00367 | 0.00367 | 0.00367 | 0.0 | 0.24 Comm | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.06669 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144 -10.052495 -10.052495 31.176801 28.799383 43.540144 21.190877 -10.052495 0 2145 -10.052495 -10.052495 31.176801 28.799383 43.540144 21.190877 -10.052495 0 Loop time of 1.50491 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 = -10.0524948546 -10.0524948546 -10.0524948546 Force two-norm initial, final = 0.263169 0.263169 Force max component initial, final = 0.114301 0.114301 Final line search alpha, max atom move = 1.66871e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022575 | 0.022575 | 0.022575 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Other | | 0.06264 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145 -10.053329 -10.053329 29.306964 30.092638 42.16488 15.663375 -10.053329 0 2146 -10.053329 -10.053329 29.306964 30.092638 42.16488 15.663375 -10.053329 0 Loop time of 1.50176 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 = -10.053329051 -10.053329051 -10.053329051 Force two-norm initial, final = 0.262099 0.262099 Force max component initial, final = 0.11069 0.11069 Final line search alpha, max atom move = 1.72314e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.005373 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146 -10.053834 -10.053834 28.241874 31.366104 40.899421 12.460097 -10.053834 0 2147 -10.053834 -10.053834 28.241874 31.366104 40.899421 12.460097 -10.053834 0 Loop time of 1.48938 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 = -10.053833834 -10.053833834 -10.053833834 Force two-norm initial, final = 0.261809 0.261809 Force max component initial, final = 0.107368 0.107368 Final line search alpha, max atom move = 1.77646e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.005352 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 2147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147 -10.053695 -10.053695 28.358566 32.688096 39.953764 12.433839 -10.053695 0 2148 -10.053695 -10.053695 28.358566 32.688096 39.953764 12.433839 -10.053695 0 Loop time of 1.50858 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 = -10.0536945702 -10.0536945702 -10.0536945702 Force two-norm initial, final = 0.261967 0.261967 Force max component initial, final = 0.104886 0.104886 Final line search alpha, max atom move = 1.8185e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148 -10.053146 -10.053146 29.584056 33.821259 39.134354 15.796557 -10.053146 0 2149 -10.053146 -10.053146 29.584056 33.821259 39.134354 15.796557 -10.053146 0 Loop time of 1.58087 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 = -10.0531456105 -10.0531456105 -10.0531456105 Force two-norm initial, final = 0.26203 0.26203 Force max component initial, final = 0.102735 0.102735 Final line search alpha, max atom move = 9.2829e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5321 | 1.5321 | 1.5321 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043009 | 0.043009 | 0.043009 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005695 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2149 -10.051991 -10.051991 32.134599 34.67422 38.595469 23.134108 -10.051991 0 2150 -10.051991 -10.051991 32.134599 34.67422 38.595469 23.134108 -10.051991 0 Loop time of 1.60539 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 = -10.051990672 -10.051990672 -10.051990672 Force two-norm initial, final = 0.263185 0.263185 Force max component initial, final = 0.10132 0.10132 Final line search alpha, max atom move = 9.41251e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5156 | 1.5156 | 1.5156 | 0.0 | 94.41 Neigh | 0.003648 | 0.003648 | 0.003648 | 0.0 | 0.23 Comm | 0.04341 | 0.04341 | 0.04341 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04267 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150 -10.050198 -10.050198 36.056041 35.335679 38.307658 34.524785 -10.050198 0 2151 -10.050198 -10.050198 36.056041 35.335679 38.307658 34.524785 -10.050198 0 Loop time of 1.59603 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 = -10.0501980457 -10.0501980457 -10.0501980457 Force two-norm initial, final = 0.267782 0.267782 Force max component initial, final = 0.100564 0.100564 Final line search alpha, max atom move = 9.48322e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 95.68 Neigh | 0.01999 | 0.01999 | 0.01999 | 0.0 | 1.25 Comm | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.04643 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 2151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151 -10.047716 -10.047716 41.358694 35.684607 38.288648 50.102828 -10.047716 0 2152 -10.047716 -10.047716 41.358694 35.684607 38.288648 50.102828 -10.047716 0 Loop time of 1.53203 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 = -10.04771646 -10.04771646 -10.04771646 Force two-norm initial, final = 0.279301 0.279301 Force max component initial, final = 0.131529 0.131529 Final line search alpha, max atom move = 1.45014e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 95.26 Neigh | 0.044471 | 0.044471 | 0.044471 | 0.0 | 2.90 Comm | 0.002331 | 0.002331 | 0.002331 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152 -10.044646 -10.044646 47.882904 35.639416 38.429948 69.579348 -10.044646 0 2153 -10.044646 -10.044646 47.882904 35.639416 38.429948 69.579348 -10.044646 0 Loop time of 1.53427 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 = -10.0446462254 -10.0446462254 -10.0446462254 Force two-norm initial, final = 0.301064 0.301064 Force max component initial, final = 0.182658 0.182658 Final line search alpha, max atom move = 1.04422e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4489 | 1.4489 | 1.4489 | 0.0 | 94.44 Neigh | 0.044762 | 0.044762 | 0.044762 | 0.0 | 2.92 Comm | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.03813 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153 -10.040956 -10.040956 55.512963 35.140338 38.836995 92.561555 -10.040956 0 2154 -10.040956 -10.040956 55.512963 35.140338 38.836995 92.561555 -10.040956 0 Loop time of 1.53343 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 = -10.0409559702 -10.0409559702 -10.0409559702 Force two-norm initial, final = 0.335378 0.335378 Force max component initial, final = 0.24299 0.24299 Final line search alpha, max atom move = 7.84948e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 93.91 Neigh | 0.044604 | 0.044604 | 0.044604 | 0.0 | 2.91 Comm | 0.043208 | 0.043208 | 0.043208 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005573 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154 -10.036842 -10.036842 63.905147 34.112502 39.451366 118.15157 -10.036842 0 2155 -10.036842 -10.036842 63.905147 34.112502 39.451366 118.15157 -10.036842 0 Loop time of 1.5552 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 = -10.0368416228 -10.0368416228 -10.0368416228 Force two-norm initial, final = 0.381564 0.381564 Force max component initial, final = 0.310169 0.310169 Final line search alpha, max atom move = 6.14939e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 95.57 Neigh | 0.0036721 | 0.0036721 | 0.0036721 | 0.0 | 0.24 Comm | 0.018822 | 0.018822 | 0.018822 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.04641 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155 -10.032565 -10.032565 72.616862 32.572987 40.099948 145.17765 -10.032565 0 2156 -10.032565 -10.032565 72.616862 32.572987 40.099948 145.17765 -10.032565 0 Loop time of 1.53493 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 = -10.0325648197 -10.0325648197 -10.0325648197 Force two-norm initial, final = 0.436564 0.436564 Force max component initial, final = 0.381117 0.381117 Final line search alpha, max atom move = 5.00463e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4826 | 1.4826 | 1.4826 | 0.0 | 96.59 Neigh | 0.0037158 | 0.0037158 | 0.0037158 | 0.0 | 0.24 Comm | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156 -10.028324 -10.028324 81.216542 30.666305 40.730453 172.25287 -10.028324 0 2157 -10.028324 -10.028324 81.216542 30.666305 40.730453 172.25287 -10.028324 0 Loop time of 1.53556 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 = -10.0283237175 -10.0283237175 -10.0283237175 Force two-norm initial, final = 0.496037 0.496037 Force max component initial, final = 0.452194 0.452194 Final line search alpha, max atom move = 4.21799e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4464 | 1.4464 | 1.4464 | 0.0 | 94.19 Neigh | 0.044585 | 0.044585 | 0.044585 | 0.0 | 2.90 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02172 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157 -10.024344 -10.024344 89.231333 28.551962 41.388295 197.75374 -10.024344 0 2158 -10.024344 -10.024344 89.231333 28.551962 41.388295 197.75374 -10.024344 0 Loop time of 1.53504 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 = -10.0243441952 -10.0243441952 -10.0243441952 Force two-norm initial, final = 0.554869 0.554869 Force max component initial, final = 0.519138 0.519138 Final line search alpha, max atom move = 3.67407e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.442 | 1.442 | 1.442 | 0.0 | 93.94 Neigh | 0.044494 | 0.044494 | 0.044494 | 0.0 | 2.90 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68382 ave 68382 max 68382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68382 Ave neighs/atom = 589.5 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 : 2158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158 -10.020893 -10.020893 96.158743 26.528455 41.948194 219.99958 -10.020893 0 2159 -10.020893 -10.020893 96.158743 26.528455 41.948194 219.99958 -10.020893 0 Loop time of 1.53368 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 = -10.0208934582 -10.0208934582 -10.0208934582 Force two-norm initial, final = 0.607797 0.607797 Force max component initial, final = 0.577538 0.577538 Final line search alpha, max atom move = 3.30255e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4035 | 1.4035 | 1.4035 | 0.0 | 91.51 Neigh | 0.024127 | 0.024127 | 0.024127 | 0.0 | 1.57 Comm | 0.043311 | 0.043311 | 0.043311 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.06272 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159 -10.018203 -10.018203 101.55002 24.756238 42.427744 237.46608 -10.018203 0 2160 -10.018203 -10.018203 101.55002 24.756238 42.427744 237.46608 -10.018203 0 Loop time of 1.60318 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 = -10.0182033865 -10.0182033865 -10.0182033865 Force two-norm initial, final = 0.650165 0.650165 Force max component initial, final = 0.62339 0.62339 Final line search alpha, max atom move = 1.52982e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5136 | 1.5136 | 1.5136 | 0.0 | 94.41 Neigh | 0.02418 | 0.02418 | 0.02418 | 0.0 | 1.51 Comm | 0.043336 | 0.043336 | 0.043336 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.02199 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68382 ave 68382 max 68382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68382 Ave neighs/atom = 589.5 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 : 2160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160 -10.016428 -10.016428 105.0677 23.537673 42.782758 248.88268 -10.016428 0 2161 -10.016428 -10.016428 105.0677 23.537673 42.782758 248.88268 -10.016428 0 Loop time of 1.6009 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 = -10.0164278941 -10.0164278941 -10.0164278941 Force two-norm initial, final = 0.678198 0.678198 Force max component initial, final = 0.653361 0.653361 Final line search alpha, max atom move = 1.45964e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.552 | 1.552 | 1.552 | 0.0 | 96.95 Neigh | 0.0038002 | 0.0038002 | 0.0038002 | 0.0 | 0.24 Comm | 0.0025787 | 0.0025787 | 0.0025787 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04244 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161 -10.015792 -10.015792 106.3938 23.014744 42.888712 253.27794 -10.015792 0 2162 -10.015792 -10.015792 106.3938 23.014744 42.888712 253.27794 -10.015792 0 Loop time of 1.60087 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 = -10.0157920082 -10.0157920082 -10.0157920082 Force two-norm initial, final = 0.689024 0.689024 Force max component initial, final = 0.664899 0.664899 Final line search alpha, max atom move = 1.43431e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5274 | 1.5274 | 1.5274 | 0.0 | 95.41 Neigh | 0.024173 | 0.024173 | 0.024173 | 0.0 | 1.51 Comm | 0.023019 | 0.023019 | 0.023019 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02624 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162 -10.016286 -10.016286 105.47758 23.257415 42.807538 250.36779 -10.016286 0 2163 -10.016286 -10.016286 105.47758 23.257415 42.807538 250.36779 -10.016286 0 Loop time of 1.60343 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 = -10.0162864316 -10.0162864316 -10.0162864316 Force two-norm initial, final = 0.681819 0.681819 Force max component initial, final = 0.65726 0.65726 Final line search alpha, max atom move = 1.45099e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.571 | 1.571 | 1.571 | 0.0 | 97.98 Neigh | 0.0036802 | 0.0036802 | 0.0036802 | 0.0 | 0.23 Comm | 0.0025258 | 0.0025258 | 0.0025258 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.0262 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9281 ave 9281 max 9281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2163 -10.017879 -10.017879 102.3808 24.209509 42.516416 240.41649 -10.017879 0 2164 -10.017879 -10.017879 102.3808 24.209509 42.516416 240.41649 -10.017879 0 Loop time of 1.60226 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 = -10.0178787877 -10.0178787877 -10.0178787877 Force two-norm initial, final = 0.65732 0.65732 Force max component initial, final = 0.631136 0.631136 Final line search alpha, max atom move = 1.51104e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4883 | 1.4883 | 1.4883 | 0.0 | 92.88 Neigh | 0.0037413 | 0.0037413 | 0.0037413 | 0.0 | 0.23 Comm | 0.063656 | 0.063656 | 0.063656 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.04654 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164 -10.020399 -10.020399 97.361397 25.876417 42.069336 224.13844 -10.020399 0 2165 -10.020399 -10.020399 97.361397 25.876417 42.069336 224.13844 -10.020399 0 Loop time of 1.51198 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 = -10.0203985692 -10.0203985692 -10.0203985692 Force two-norm initial, final = 0.6177 0.6177 Force max component initial, final = 0.588403 0.588403 Final line search alpha, max atom move = 3.24157e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 96.54 Neigh | 0.0036981 | 0.0036981 | 0.0036981 | 0.0 | 0.24 Comm | 0.0023756 | 0.0023756 | 0.0023756 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165 -10.023645 -10.023645 90.777815 27.912398 41.564157 202.85689 -10.023645 0 2166 -10.023645 -10.023645 90.777815 27.912398 41.564157 202.85689 -10.023645 0 Loop time of 1.52892 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 = -10.0236452263 -10.0236452263 -10.0236452263 Force two-norm initial, final = 0.566842 0.566842 Force max component initial, final = 0.532535 0.532535 Final line search alpha, max atom move = 3.58164e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 95.52 Neigh | 0.044486 | 0.044486 | 0.044486 | 0.0 | 2.91 Comm | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.02164 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166 -10.027533 -10.027533 82.958502 30.000945 40.922179 177.95238 -10.027533 0 2167 -10.027533 -10.027533 82.958502 30.000945 40.922179 177.95238 -10.027533 0 Loop time of 1.53276 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 = -10.0275325453 -10.0275325453 -10.0275325453 Force two-norm initial, final = 0.508911 0.508911 Force max component initial, final = 0.467156 0.467156 Final line search alpha, max atom move = 4.08289e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5211 | 1.5211 | 1.5211 | 0.0 | 99.24 Neigh | 0.003664 | 0.003664 | 0.003664 | 0.0 | 0.24 Comm | 0.0024207 | 0.0024207 | 0.0024207 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.005491 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2167 -10.031716 -10.031716 74.461262 32.022689 40.270318 151.09078 -10.031716 0 2168 -10.031716 -10.031716 74.461262 32.022689 40.270318 151.09078 -10.031716 0 Loop time of 1.53361 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 = -10.0317158324 -10.0317158324 -10.0317158324 Force two-norm initial, final = 0.449163 0.449163 Force max component initial, final = 0.39664 0.39664 Final line search alpha, max atom move = 4.80877e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 94.20 Neigh | 0.044473 | 0.044473 | 0.044473 | 0.0 | 2.90 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.005453 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168 -10.03591 -10.03591 65.805822 33.7152 39.716731 123.98554 -10.03591 0 2169 -10.03591 -10.03591 65.805822 33.7152 39.716731 123.98554 -10.03591 0 Loop time of 1.5338 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 = -10.0359098017 -10.0359098017 -10.0359098017 Force two-norm initial, final = 0.392999 0.392999 Force max component initial, final = 0.325484 0.325484 Final line search alpha, max atom move = 5.86004e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 97.90 Neigh | 0.024161 | 0.024161 | 0.024161 | 0.0 | 1.58 Comm | 0.0024216 | 0.0024216 | 0.0024216 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.005497 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225 ave 9225 max 9225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169 -10.039987 -10.039987 57.376353 34.885005 39.175214 98.06884 -10.039987 0 2170 -10.039987 -10.039987 57.376353 34.885005 39.175214 98.06884 -10.039987 0 Loop time of 1.53459 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 = -10.039986523 -10.039986523 -10.039986523 Force two-norm initial, final = 0.344838 0.344838 Force max component initial, final = 0.257448 0.257448 Final line search alpha, max atom move = 7.40868e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 96.86 Neigh | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.24 Comm | 0.0024111 | 0.0024111 | 0.0024111 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170 -10.043695 -10.043695 49.616572 35.601562 38.745952 74.502201 -10.043695 0 2171 -10.043695 -10.043695 49.616572 35.601562 38.745952 74.502201 -10.043695 0 Loop time of 1.52716 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 = -10.043695237 -10.043695237 -10.043695237 Force two-norm initial, final = 0.307989 0.307989 Force max component initial, final = 0.195581 0.195581 Final line search alpha, max atom move = 9.7522e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 96.56 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 0.24 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171 -10.04693 -10.04693 42.813261 35.756856 38.448029 54.234897 -10.04693 0 2172 -10.04693 -10.04693 42.813261 35.756856 38.448029 54.234897 -10.04693 0 Loop time of 1.51857 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 = -10.0469298055 -10.0469298055 -10.0469298055 Force two-norm initial, final = 0.283501 0.283501 Force max component initial, final = 0.142376 0.142376 Final line search alpha, max atom move = 1.33965e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4703 | 1.4703 | 1.4703 | 0.0 | 96.82 Neigh | 0.040495 | 0.040495 | 0.040495 | 0.0 | 2.67 Comm | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.005402 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2172 -10.049592 -10.049592 37.193038 35.393029 38.390658 37.795428 -10.049592 0 2173 -10.049592 -10.049592 37.193038 35.393029 38.390658 37.795428 -10.049592 0 Loop time of 1.59241 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 = -10.0495922359 -10.0495922359 -10.0495922359 Force two-norm initial, final = 0.269848 0.269848 Force max component initial, final = 0.100782 0.100782 Final line search alpha, max atom move = 9.46272e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5396 | 1.5396 | 1.5396 | 0.0 | 96.68 Neigh | 0.024014 | 0.024014 | 0.024014 | 0.0 | 1.51 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.00579 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173 -10.051511 -10.051511 32.981876 34.839913 38.584643 25.521072 -10.051511 0 2174 -10.051511 -10.051511 32.981876 34.839913 38.584643 25.521072 -10.051511 0 Loop time of 1.58232 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 = -10.0515114025 -10.0515114025 -10.0515114025 Force two-norm initial, final = 0.264024 0.264024 Force max component initial, final = 0.101291 0.101291 Final line search alpha, max atom move = 9.41515e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 97.95 Neigh | 0.0036891 | 0.0036891 | 0.0036891 | 0.0 | 0.23 Comm | 0.0025218 | 0.0025218 | 0.0025218 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.02618 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 2174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174 -10.052811 -10.052811 30.12629 33.955651 39.07625 17.34697 -10.052811 0 2175 -10.052811 -10.052811 30.12629 33.955651 39.07625 17.34697 -10.052811 0 Loop time of 1.57837 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 = -10.0528106597 -10.0528106597 -10.0528106597 Force two-norm initial, final = 0.262271 0.262271 Force max component initial, final = 0.102582 0.102582 Final line search alpha, max atom move = 9.2967e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4927 | 1.4927 | 1.4927 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063608 | 0.063608 | 0.063608 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.02197 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175 -10.053474 -10.053474 28.627673 32.947787 39.798833 13.136398 -10.053474 0 2176 -10.053474 -10.053474 28.627673 32.947787 39.798833 13.136398 -10.053474 0 Loop time of 1.55727 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 = -10.0534737625 -10.0534737625 -10.0534737625 Force two-norm initial, final = 0.262094 0.262094 Force max component initial, final = 0.104479 0.104479 Final line search alpha, max atom move = 9.12791e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021808 | 0.0021808 | 0.0021808 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.04647 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176 -10.053552 -10.053552 28.389696 31.826894 40.808816 12.533377 -10.053552 0 2177 -10.053552 -10.053552 28.389696 31.826894 40.808816 12.533377 -10.053552 0 Loop time of 1.49276 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 = -10.0535519493 -10.0535519493 -10.0535519493 Force two-norm initial, final = 0.262234 0.262234 Force max component initial, final = 0.10713 0.10713 Final line search alpha, max atom move = 1.7804e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 2177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177 -10.053084 -10.053084 29.284961 30.608986 42.036892 15.209007 -10.053084 0 2178 -10.053084 -10.053084 29.284961 30.608986 42.036892 15.209007 -10.053084 0 Loop time of 1.50522 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 = -10.0530844181 -10.0530844181 -10.0530844181 Force two-norm initial, final = 0.262537 0.262537 Force max component initial, final = 0.110354 0.110354 Final line search alpha, max atom move = 1.72839e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022252 | 0.0022252 | 0.0022252 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.04638 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178 -10.053763 -10.053763 27.774702 30.404336 41.949344 10.970425 -10.053763 0 2179 -10.053763 -10.053763 27.774702 30.404336 41.949344 10.970425 -10.053763 0 Loop time of 1.50423 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 = -10.05376347 -10.05376347 -10.05376347 Force two-norm initial, final = 0.26247 0.26247 Force max component initial, final = 0.110124 0.110124 Final line search alpha, max atom move = 1.73199e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4966 | 1.4966 | 1.4966 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.005437 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179 -10.053133 -10.053133 29.10018 29.081554 43.393732 14.825254 -10.053133 0 2180 -10.053133 -10.053133 29.10018 29.081554 43.393732 14.825254 -10.053133 0 Loop time of 1.50566 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 = -10.0531327497 -10.0531327497 -10.0531327497 Force two-norm initial, final = 0.262859 0.262859 Force max component initial, final = 0.113916 0.113916 Final line search alpha, max atom move = 1.67434e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021894 | 0.0021894 | 0.0021894 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.0422 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180 -10.052238 -10.052238 31.06691 27.758771 44.948884 20.493074 -10.052238 0 2181 -10.052238 -10.052238 31.06691 27.758771 44.948884 20.493074 -10.052238 0 Loop time of 1.48433 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 = -10.0522384282 -10.0522384282 -10.0522384282 Force two-norm initial, final = 0.264094 0.264094 Force max component initial, final = 0.117999 0.117999 Final line search alpha, max atom move = 1.61641e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4278 | 1.4278 | 1.4278 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Other | | 0.03806 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181 -10.051158 -10.051158 33.447748 26.462397 46.54102 27.339828 -10.051158 0 2182 -10.051158 -10.051158 33.447748 26.462397 46.54102 27.339828 -10.051158 0 Loop time of 1.51213 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 = -10.0511577989 -10.0511577989 -10.0511577989 Force two-norm initial, final = 0.266747 0.266747 Force max component initial, final = 0.122178 0.122178 Final line search alpha, max atom move = 1.56112e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 97.89 Neigh | 0.0036063 | 0.0036063 | 0.0036063 | 0.0 | 0.24 Comm | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182 -10.049992 -10.049992 35.991516 25.301326 48.037434 34.635787 -10.049992 0 2183 -10.049992 -10.049992 35.991516 25.301326 48.037434 34.635787 -10.049992 0 Loop time of 1.53207 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 = -10.0499921204 -10.0499921204 -10.0499921204 Force two-norm initial, final = 0.27094 0.27094 Force max component initial, final = 0.126107 0.126107 Final line search alpha, max atom move = 1.51249e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 94.19 Neigh | 0.003654 | 0.003654 | 0.003654 | 0.0 | 0.24 Comm | 0.043164 | 0.043164 | 0.043164 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183 -10.048937 -10.048937 38.379498 24.233384 49.438458 41.466652 -10.048937 0 2184 -10.048937 -10.048937 38.379498 24.233384 49.438458 41.466652 -10.048937 0 Loop time of 1.53334 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 = -10.0489373176 -10.0489373176 -10.0489373176 Force two-norm initial, final = 0.276111 0.276111 Force max component initial, final = 0.129785 0.129785 Final line search alpha, max atom move = 1.46963e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.436 | 1.436 | 1.436 | 0.0 | 93.65 Neigh | 0.040453 | 0.040453 | 0.040453 | 0.0 | 2.64 Comm | 0.035059 | 0.035059 | 0.035059 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.0218 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184 -10.048001 -10.048001 40.451627 23.363685 50.572919 47.418277 -10.048001 0 2185 -10.048001 -10.048001 40.451627 23.363685 50.572919 47.418277 -10.048001 0 Loop time of 1.50746 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 = -10.0480011761 -10.0480011761 -10.0480011761 Force two-norm initial, final = 0.281536 0.281536 Force max component initial, final = 0.132763 0.132763 Final line search alpha, max atom move = 1.43666e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 95.18 Neigh | 0.024044 | 0.024044 | 0.024044 | 0.0 | 1.59 Comm | 0.0023396 | 0.0023396 | 0.0023396 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185 -10.047354 -10.047354 41.949466 22.71367 51.414171 51.720558 -10.047354 0 2186 -10.047354 -10.047354 41.949466 22.71367 51.414171 51.720558 -10.047354 0 Loop time of 1.50937 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 = -10.047354454 -10.047354454 -10.047354454 Force two-norm initial, final = 0.285963 0.285963 Force max component initial, final = 0.135776 0.135776 Final line search alpha, max atom move = 1.40478e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4979 | 1.4979 | 1.4979 | 0.0 | 99.24 Neigh | 0.003653 | 0.003653 | 0.003653 | 0.0 | 0.24 Comm | 0.0023444 | 0.0023444 | 0.0023444 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.005415 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 2186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186 -10.046963 -10.046963 42.805766 22.420947 51.901011 54.09534 -10.046963 0 2187 -10.046963 -10.046963 42.805766 22.420947 51.901011 54.09534 -10.046963 0 Loop time of 1.53015 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 = -10.0469628608 -10.0469628608 -10.0469628608 Force two-norm initial, final = 0.28864 0.28864 Force max component initial, final = 0.14201 0.14201 Final line search alpha, max atom move = 1.34311e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 95.75 Neigh | 0.003695 | 0.003695 | 0.003695 | 0.0 | 0.24 Comm | 0.0025084 | 0.0025084 | 0.0025084 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.05872 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187 -10.047 -10.047 42.836543 22.272256 51.9301 54.307272 -10.047 0 2188 -10.047 -10.047 42.836543 22.272256 51.9301 54.307272 -10.047 0 Loop time of 1.53006 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 = -10.0470004705 -10.0470004705 -10.0470004705 Force two-norm initial, final = 0.288791 0.288791 Force max component initial, final = 0.142566 0.142566 Final line search alpha, max atom move = 1.33787e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4368 | 1.4368 | 1.4368 | 0.0 | 93.90 Neigh | 0.04449 | 0.04449 | 0.04449 | 0.0 | 2.91 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188 -10.047372 -10.047372 42.108816 22.494442 51.543421 52.288586 -10.047372 0 2189 -10.047372 -10.047372 42.108816 22.494442 51.543421 52.288586 -10.047372 0 Loop time of 1.50237 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 = -10.0473721805 -10.0473721805 -10.0473721805 Force two-norm initial, final = 0.286474 0.286474 Force max component initial, final = 0.137267 0.137267 Final line search alpha, max atom move = 1.38952e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 97.89 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.25 Comm | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02566 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189 -10.047969 -10.047969 40.746351 23.126311 50.765775 48.346966 -10.047969 0 2190 -10.047969 -10.047969 40.746351 23.126311 50.765775 48.346966 -10.047969 0 Loop time of 1.52902 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 = -10.0479692747 -10.0479692747 -10.0479692747 Force two-norm initial, final = 0.282342 0.282342 Force max component initial, final = 0.133269 0.133269 Final line search alpha, max atom move = 1.4312e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4156 | 1.4156 | 1.4156 | 0.0 | 92.58 Neigh | 0.044488 | 0.044488 | 0.044488 | 0.0 | 2.91 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2190 -10.048973 -10.048973 38.69495 23.824006 49.660379 42.600464 -10.048973 0 2191 -10.048973 -10.048973 38.69495 23.824006 49.660379 42.600464 -10.048973 0 Loop time of 1.53017 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 = -10.0489733716 -10.0489733716 -10.0489733716 Force two-norm initial, final = 0.276827 0.276827 Force max component initial, final = 0.130367 0.130367 Final line search alpha, max atom move = 1.46306e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4983 | 1.4983 | 1.4983 | 0.0 | 97.92 Neigh | 0.024071 | 0.024071 | 0.024071 | 0.0 | 1.57 Comm | 0.0023646 | 0.0023646 | 0.0023646 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.005377 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191 -10.05006 -10.05006 36.322708 24.846107 48.30359 35.818428 -10.05006 0 2192 -10.05006 -10.05006 36.322708 24.846107 48.30359 35.818428 -10.05006 0 Loop time of 1.53408 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 = -10.0500600932 -10.0500600932 -10.0500600932 Force two-norm initial, final = 0.271451 0.271451 Force max component initial, final = 0.126805 0.126805 Final line search alpha, max atom move = 1.50415e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4246 | 1.4246 | 1.4246 | 0.0 | 92.86 Neigh | 0.040442 | 0.040442 | 0.040442 | 0.0 | 2.64 Comm | 0.022761 | 0.022761 | 0.022761 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 2192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192 -10.051284 -10.051284 33.737496 25.92593 46.75795 28.528607 -10.051284 0 2193 -10.051284 -10.051284 33.737496 25.92593 46.75795 28.528607 -10.051284 0 Loop time of 1.52895 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 = -10.0512835008 -10.0512835008 -10.0512835008 Force two-norm initial, final = 0.266896 0.266896 Force max component initial, final = 0.122748 0.122748 Final line search alpha, max atom move = 1.55388e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 96.84 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 0.24 Comm | 0.0024502 | 0.0024502 | 0.0024502 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.04212 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193 -10.05242 -10.05242 31.276123 27.18236 45.148518 21.49749 -10.05242 0 2194 -10.05242 -10.05242 31.276123 27.18236 45.148518 21.49749 -10.05242 0 Loop time of 1.50517 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 = -10.0524204979 -10.0524204979 -10.0524204979 Force two-norm initial, final = 0.263903 0.263903 Force max component initial, final = 0.118523 0.118523 Final line search alpha, max atom move = 1.60927e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4405 | 1.4405 | 1.4405 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2194 -10.053399 -10.053399 29.167711 28.471117 43.568388 15.463628 -10.053399 0 2195 -10.053399 -10.053399 29.167711 28.471117 43.568388 15.463628 -10.053399 0 Loop time of 1.48386 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 = -10.0533986187 -10.0533986187 -10.0533986187 Force two-norm initial, final = 0.26241 0.26241 Force max component initial, final = 0.114375 0.114375 Final line search alpha, max atom move = 1.66763e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.03808 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2195 -10.054089 -10.054089 27.680751 29.789009 42.105511 11.147733 -10.054089 0 2196 -10.054089 -10.054089 27.680751 29.789009 42.105511 11.147733 -10.054089 0 Loop time of 1.48931 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 = -10.0540892022 -10.0540892022 -10.0540892022 Force two-norm initial, final = 0.261951 0.261951 Force max component initial, final = 0.110534 0.110534 Final line search alpha, max atom move = 1.72557e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196 -10.054332 -10.054332 27.094403 31.155413 40.817121 9.3106757 -10.054332 0 2197 -10.054332 -10.054332 27.094403 31.155413 40.817121 9.3106757 -10.054332 0 Loop time of 1.52952 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 = -10.0543322425 -10.0543322425 -10.0543322425 Force two-norm initial, final = 0.2619 0.2619 Force max component initial, final = 0.107152 0.107152 Final line search alpha, max atom move = 1.78004e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022537 | 0.022537 | 0.022537 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Other | | 0.005477 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2197 -10.05413 -10.05413 27.542497 32.496347 39.700979 10.430166 -10.05413 0 2198 -10.05413 -10.05413 27.542497 32.496347 39.700979 10.430166 -10.05413 0 Loop time of 1.5789 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 = -10.0541295157 -10.0541295157 -10.0541295157 Force two-norm initial, final = 0.261702 0.261702 Force max component initial, final = 0.104222 0.104222 Final line search alpha, max atom move = 9.15041e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5342 | 1.5342 | 1.5342 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.005713 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198 -10.053379 -10.053379 29.208015 33.732119 38.85796 15.033966 -10.053379 0 2199 -10.053379 -10.053379 29.208015 33.732119 38.85796 15.033966 -10.053379 0 Loop time of 1.57554 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 = -10.053378665 -10.053378665 -10.053378665 Force two-norm initial, final = 0.261622 0.261622 Force max component initial, final = 0.102009 0.102009 Final line search alpha, max atom move = 9.34892e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042991 | 0.042991 | 0.042991 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68598 ave 68598 max 68598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68598 Ave neighs/atom = 591.362 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 : 2199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199 -10.051939 -10.051939 32.265284 34.789292 38.32956 23.677001 -10.051939 0 2200 -10.051939 -10.051939 32.265284 34.789292 38.32956 23.677001 -10.051939 0 Loop time of 1.60472 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 = -10.0519393131 -10.0519393131 -10.0519393131 Force two-norm initial, final = 0.263127 0.263127 Force max component initial, final = 0.100622 0.100622 Final line search alpha, max atom move = 9.47781e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5601 | 1.5601 | 1.5601 | 0.0 | 97.22 Neigh | 0.003768 | 0.003768 | 0.003768 | 0.0 | 0.23 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.02204 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200 -10.049886 -10.049886 36.68004 35.580232 38.027582 36.432307 -10.049886 0 2201 -10.049886 -10.049886 36.68004 35.580232 38.027582 36.432307 -10.049886 0 Loop time of 1.60026 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 = -10.0498864847 -10.0498864847 -10.0498864847 Force two-norm initial, final = 0.26878 0.26878 Force max component initial, final = 0.0998291 0.0998291 Final line search alpha, max atom move = 9.55307e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5067 | 1.5067 | 1.5067 | 0.0 | 94.15 Neigh | 0.024076 | 0.024076 | 0.024076 | 0.0 | 1.50 Comm | 0.002516 | 0.002516 | 0.002516 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.06696 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201 -10.047195 -10.047195 42.443911 36.048305 37.862622 53.420807 -10.047195 0 2202 -10.047195 -10.047195 42.443911 36.048305 37.862622 53.420807 -10.047195 0 Loop time of 1.55489 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 = -10.0471947149 -10.0471947149 -10.0471947149 Force two-norm initial, final = 0.28236 0.28236 Force max component initial, final = 0.140239 0.140239 Final line search alpha, max atom move = 1.36007e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 95.58 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 0.24 Comm | 0.022778 | 0.022778 | 0.022778 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04213 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202 -10.043855 -10.043855 49.480154 36.096031 37.945613 74.398817 -10.043855 0 2203 -10.043855 -10.043855 49.480154 36.096031 37.945613 74.398817 -10.043855 0 Loop time of 1.53108 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 = -10.043855442 -10.043855442 -10.043855442 Force two-norm initial, final = 0.307526 0.307526 Force max component initial, final = 0.19531 0.19531 Final line search alpha, max atom move = 9.76575e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 96.55 Neigh | 0.04468 | 0.04468 | 0.04468 | 0.0 | 2.92 Comm | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.005594 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 2203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203 -10.039964 -10.039964 57.574728 35.64862 38.200067 98.875497 -10.039964 0 2204 -10.039964 -10.039964 57.574728 35.64862 38.200067 98.875497 -10.039964 0 Loop time of 1.53053 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 = -10.0399641299 -10.0399641299 -10.0399641299 Force two-norm initial, final = 0.346004 0.346004 Force max component initial, final = 0.259566 0.259566 Final line search alpha, max atom move = 7.34823e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4006 | 1.4006 | 1.4006 | 0.0 | 91.51 Neigh | 0.02409 | 0.02409 | 0.02409 | 0.0 | 1.57 Comm | 0.05955 | 0.05955 | 0.05955 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204 -10.035641 -10.035641 66.437525 34.639843 38.617575 126.05516 -10.035641 0 2205 -10.035641 -10.035641 66.437525 34.639843 38.617575 126.05516 -10.035641 0 Loop time of 1.53676 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 = -10.0356411705 -10.0356411705 -10.0356411705 Force two-norm initial, final = 0.396938 0.396938 Force max component initial, final = 0.330917 0.330917 Final line search alpha, max atom move = 5.76383e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 95.53 Neigh | 0.0036788 | 0.0036788 | 0.0036788 | 0.0 | 0.24 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Other | | 0.04223 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205 -10.031112 -10.031112 75.646991 33.061531 39.141317 154.73812 -10.031112 0 2206 -10.031112 -10.031112 75.646991 33.061531 39.141317 154.73812 -10.031112 0 Loop time of 1.55339 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 = -10.0311122021 -10.0311122021 -10.0311122021 Force two-norm initial, final = 0.456978 0.456978 Force max component initial, final = 0.406215 0.406215 Final line search alpha, max atom move = 4.69542e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 92.69 Neigh | 0.044649 | 0.044649 | 0.044649 | 0.0 | 2.87 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.00 Other | | 0.04611 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206 -10.026549 -10.026549 84.783235 31.107382 39.706052 183.53627 -10.026549 0 2207 -10.026549 -10.026549 84.783235 31.107382 39.706052 183.53627 -10.026549 0 Loop time of 1.53407 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 = -10.0265486041 -10.0265486041 -10.0265486041 Force two-norm initial, final = 0.521627 0.521627 Force max component initial, final = 0.481815 0.481815 Final line search alpha, max atom move = 3.95867e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4284 | 1.4284 | 1.4284 | 0.0 | 93.11 Neigh | 0.0037429 | 0.0037429 | 0.0037429 | 0.0 | 0.24 Comm | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.09945 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207 -10.022401 -10.022401 93.191344 28.889149 40.191311 210.49357 -10.022401 0 2208 -10.022401 -10.022401 93.191344 28.889149 40.191311 210.49357 -10.022401 0 Loop time of 1.53648 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 = -10.0224013851 -10.0224013851 -10.0224013851 Force two-norm initial, final = 0.584775 0.584775 Force max component initial, final = 0.552583 0.552583 Final line search alpha, max atom move = 3.4517e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 97.91 Neigh | 0.0037022 | 0.0037022 | 0.0037022 | 0.0 | 0.24 Comm | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208 -10.018712 -10.018712 100.52952 26.771402 40.670259 234.14689 -10.018712 0 2209 -10.018712 -10.018712 100.52952 26.771402 40.670259 234.14689 -10.018712 0 Loop time of 1.58262 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 = -10.0187116837 -10.0187116837 -10.0187116837 Force two-norm initial, final = 0.641789 0.641789 Force max component initial, final = 0.614677 0.614677 Final line search alpha, max atom move = 1.55151e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 97.96 Neigh | 0.0036929 | 0.0036929 | 0.0036929 | 0.0 | 0.23 Comm | 0.002418 | 0.002418 | 0.002418 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209 -10.015862 -10.015862 106.22276 24.900322 41.061451 252.70651 -10.015862 0 2210 -10.015862 -10.015862 106.22276 24.900322 41.061451 252.70651 -10.015862 0 Loop time of 1.57868 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 = -10.0158622568 -10.0158622568 -10.0158622568 Force two-norm initial, final = 0.687291 0.687291 Force max component initial, final = 0.663399 0.663399 Final line search alpha, max atom move = 1.43756e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 98.21 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.24 Comm | 0.0025263 | 0.0025263 | 0.0025263 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.02193 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210 -10.014017 -10.014017 109.91598 23.614123 41.339715 264.79409 -10.014017 0 2211 -10.014017 -10.014017 109.91598 23.614123 41.339715 264.79409 -10.014017 0 Loop time of 1.5975 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 = -10.0140172705 -10.0140172705 -10.0140172705 Force two-norm initial, final = 0.717236 0.717236 Force max component initial, final = 0.695131 0.695131 Final line search alpha, max atom move = 1.37193e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5487 | 1.5487 | 1.5487 | 0.0 | 96.94 Neigh | 0.003772 | 0.003772 | 0.003772 | 0.0 | 0.24 Comm | 0.0025504 | 0.0025504 | 0.0025504 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.04242 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211 -10.013311 -10.013311 111.35307 23.068167 41.443053 269.54798 -10.013311 0 2212 -10.013311 -10.013311 111.35307 23.068167 41.443053 269.54798 -10.013311 0 Loop time of 1.61795 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 = -10.0133111421 -10.0133111421 -10.0133111421 Force two-norm initial, final = 0.729065 0.729065 Force max component initial, final = 0.707611 0.707611 Final line search alpha, max atom move = 1.34774e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.508 | 1.508 | 1.508 | 0.0 | 93.20 Neigh | 0.040389 | 0.040389 | 0.040389 | 0.0 | 2.50 Comm | 0.0026314 | 0.0026314 | 0.0026314 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Other | | 0.06687 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212 -10.013797 -10.013797 110.43219 23.317925 41.377389 266.60125 -10.013797 0 2213 -10.013797 -10.013797 110.43219 23.317925 41.377389 266.60125 -10.013797 0 Loop time of 1.57325 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 = -10.013797047 -10.013797047 -10.013797047 Force two-norm initial, final = 0.721707 0.721707 Force max component initial, final = 0.699875 0.699875 Final line search alpha, max atom move = 1.36263e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 95.62 Neigh | 0.0037248 | 0.0037248 | 0.0037248 | 0.0 | 0.24 Comm | 0.022853 | 0.022853 | 0.022853 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04224 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68414 ave 68414 max 68414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68414 Ave neighs/atom = 589.776 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 : 2213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213 -10.015462 -10.015462 107.20072 24.315514 41.151321 256.13533 -10.015462 0 2214 -10.015462 -10.015462 107.20072 24.315514 41.151321 256.13533 -10.015462 0 Loop time of 1.56871 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 = -10.0154621521 -10.0154621521 -10.0154621521 Force two-norm initial, final = 0.695707 0.695707 Force max component initial, final = 0.6724 0.6724 Final line search alpha, max atom move = 1.41831e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 96.92 Neigh | 0.0037701 | 0.0037701 | 0.0037701 | 0.0 | 0.24 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02184 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214 -10.01809 -10.01809 101.95617 26.058453 40.801247 239.00881 -10.01809 0 2215 -10.01809 -10.01809 101.95617 26.058453 40.801247 239.00881 -10.01809 0 Loop time of 1.62254 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 = -10.0180898527 -10.0180898527 -10.0180898527 Force two-norm initial, final = 0.653588 0.653588 Force max component initial, final = 0.62744 0.62744 Final line search alpha, max atom move = 1.51994e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5535 | 1.5535 | 1.5535 | 0.0 | 95.75 Neigh | 0.024032 | 0.024032 | 0.024032 | 0.0 | 1.48 Comm | 0.018789 | 0.018789 | 0.018789 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.02612 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2215 -10.021533 -10.021533 95.024455 28.197799 40.373249 216.50232 -10.021533 0 2216 -10.021533 -10.021533 95.024455 28.197799 40.373249 216.50232 -10.021533 0 Loop time of 1.53403 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 = -10.02153253 -10.02153253 -10.02153253 Force two-norm initial, final = 0.599105 0.599105 Force max component initial, final = 0.568357 0.568357 Final line search alpha, max atom move = 3.3559e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4203 | 1.4203 | 1.4203 | 0.0 | 92.59 Neigh | 0.044563 | 0.044563 | 0.044563 | 0.0 | 2.90 Comm | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.06669 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216 -10.025612 -10.025612 86.813858 30.391921 39.86967 190.17998 -10.025612 0 2217 -10.025612 -10.025612 86.813858 30.391921 39.86967 190.17998 -10.025612 0 Loop time of 1.53289 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 = -10.0256123967 -10.0256123967 -10.0256123967 Force two-norm initial, final = 0.53692 0.53692 Force max component initial, final = 0.499256 0.499256 Final line search alpha, max atom move = 3.82038e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 91.26 Neigh | 0.044462 | 0.044462 | 0.044462 | 0.0 | 2.90 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.06659 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2217 -10.030051 -10.030051 77.842497 32.435072 39.39023 161.70219 -10.030051 0 2218 -10.030051 -10.030051 77.842497 32.435072 39.39023 161.70219 -10.030051 0 Loop time of 1.53483 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 = -10.0300514945 -10.0300514945 -10.0300514945 Force two-norm initial, final = 0.472247 0.472247 Force max component initial, final = 0.424497 0.424497 Final line search alpha, max atom move = 4.4932e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 92.85 Neigh | 0.044687 | 0.044687 | 0.044687 | 0.0 | 2.91 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2218 -10.034458 -10.034458 68.722297 34.21173 38.934166 133.021 -10.034458 0 2219 -10.034458 -10.034458 68.722297 34.21173 38.934166 133.021 -10.034458 0 Loop time of 1.52876 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 = -10.0344579308 -10.0344579308 -10.0344579308 Force two-norm initial, final = 0.411118 0.411118 Force max component initial, final = 0.349204 0.349204 Final line search alpha, max atom move = 5.462e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 95.23 Neigh | 0.024304 | 0.024304 | 0.024304 | 0.0 | 1.59 Comm | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04609 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9214 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219 -10.03879 -10.03879 59.781483 35.390017 38.52428 105.43015 -10.03879 0 2220 -10.03879 -10.03879 59.781483 35.390017 38.52428 105.43015 -10.03879 0 Loop time of 1.53458 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 = -10.0387900645 -10.0387900645 -10.0387900645 Force two-norm initial, final = 0.357789 0.357789 Force max component initial, final = 0.276773 0.276773 Final line search alpha, max atom move = 6.89139e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4496 | 1.4496 | 1.4496 | 0.0 | 94.46 Neigh | 0.040302 | 0.040302 | 0.040302 | 0.0 | 2.63 Comm | 0.002404 | 0.002404 | 0.002404 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.0422 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220 -10.042751 -10.042751 51.506625 36.039402 38.224431 80.256041 -10.042751 0 2221 -10.042751 -10.042751 51.506625 36.039402 38.224431 80.256041 -10.042751 0 Loop time of 1.53381 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 = -10.0427512117 -10.0427512117 -10.0427512117 Force two-norm initial, final = 0.316204 0.316204 Force max component initial, final = 0.210686 0.210686 Final line search alpha, max atom move = 9.05303e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4444 | 1.4444 | 1.4444 | 0.0 | 94.17 Neigh | 0.044462 | 0.044462 | 0.044462 | 0.0 | 2.90 Comm | 0.0024874 | 0.0024874 | 0.0024874 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Other | | 0.04237 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2221 -10.046231 -10.046231 44.193523 36.117429 38.088325 58.374815 -10.046231 0 2222 -10.046231 -10.046231 44.193523 36.117429 38.088325 58.374815 -10.046231 0 Loop time of 1.53096 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 = -10.0462307778 -10.0462307778 -10.0462307778 Force two-norm initial, final = 0.287822 0.287822 Force max component initial, final = 0.153244 0.153244 Final line search alpha, max atom move = 1.24465e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 94.18 Neigh | 0.040406 | 0.040406 | 0.040406 | 0.0 | 2.64 Comm | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222 -10.049168 -10.049168 38.043807 35.679162 38.064426 40.387834 -10.049168 0 2223 -10.049168 -10.049168 38.043807 35.679162 38.064426 40.387834 -10.049168 0 Loop time of 1.60214 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 = -10.0491680717 -10.0491680717 -10.0491680717 Force two-norm initial, final = 0.271466 0.271466 Force max component initial, final = 0.106025 0.106025 Final line search alpha, max atom move = 8.99479e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 95.42 Neigh | 0.024171 | 0.024171 | 0.024171 | 0.0 | 1.51 Comm | 0.043386 | 0.043386 | 0.043386 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.005685 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2223 -10.051294 -10.051294 33.359644 35.019927 38.391885 26.667118 -10.051294 0 2224 -10.051294 -10.051294 33.359644 35.019927 38.391885 26.667118 -10.051294 0 Loop time of 1.60398 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 = -10.0512940392 -10.0512940392 -10.0512940392 Force two-norm initial, final = 0.264347 0.264347 Force max component initial, final = 0.100785 0.100785 Final line search alpha, max atom move = 9.46242e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5146 | 1.5146 | 1.5146 | 0.0 | 94.43 Neigh | 0.040324 | 0.040324 | 0.040324 | 0.0 | 2.51 Comm | 0.043213 | 0.043213 | 0.043213 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.005748 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224 -10.052853 -10.052853 29.995692 34.018818 38.896033 17.072224 -10.052853 0 2225 -10.052853 -10.052853 29.995692 34.018818 38.896033 17.072224 -10.052853 0 Loop time of 1.57766 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 = -10.0528530996 -10.0528530996 -10.0528530996 Force two-norm initial, final = 0.262109 0.262109 Force max component initial, final = 0.102109 0.102109 Final line search alpha, max atom move = 9.33977e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5697 | 1.5697 | 1.5697 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022099 | 0.0022099 | 0.0022099 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.005663 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2225 -10.053732 -10.053732 28.027289 32.862115 39.668368 11.551383 -10.053732 0 2226 -10.053732 -10.053732 28.027289 32.862115 39.668368 11.551383 -10.053732 0 Loop time of 1.57774 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 = -10.0537317468 -10.0537317468 -10.0537317468 Force two-norm initial, final = 0.261991 0.261991 Force max component initial, final = 0.104136 0.104136 Final line search alpha, max atom move = 9.15793e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4514 | 1.4514 | 1.4514 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042965 | 0.042965 | 0.042965 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.08329 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226 -10.054023 -10.054023 27.326306 31.583775 40.702548 9.6925957 -10.054023 0 2227 -10.054023 -10.054023 27.326306 31.583775 40.702548 9.6925957 -10.054023 0 Loop time of 1.50461 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 = -10.0540230878 -10.0540230878 -10.0540230878 Force two-norm initial, final = 0.262237 0.262237 Force max component initial, final = 0.106851 0.106851 Final line search alpha, max atom move = 1.78505e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.02166 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227 -10.053788 -10.053788 27.749986 30.381835 41.934175 10.933947 -10.053788 0 2228 -10.053788 -10.053788 27.749986 30.381835 41.934175 10.933947 -10.053788 0 Loop time of 1.48754 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 = -10.053787789 -10.053787789 -10.053787789 Force two-norm initial, final = 0.262437 0.262437 Force max component initial, final = 0.110085 0.110085 Final line search alpha, max atom move = 1.73262e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228 -10.054327 -10.054327 26.484381 30.231149 41.850284 7.3717114 -10.054327 0 2229 -10.054327 -10.054327 26.484381 30.231149 41.850284 7.3717114 -10.054327 0 Loop time of 1.50953 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 = -10.0543274163 -10.0543274163 -10.0543274163 Force two-norm initial, final = 0.262786 0.262786 Force max component initial, final = 0.109864 0.109864 Final line search alpha, max atom move = 1.73609e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042964 | 0.042964 | 0.042964 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.005474 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229 -10.053879 -10.053879 27.421183 28.846301 43.306928 10.110322 -10.053879 0 2230 -10.053879 -10.053879 27.421183 28.846301 43.306928 10.110322 -10.053879 0 Loop time of 1.50815 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 = -10.053879484 -10.053879484 -10.053879484 Force two-norm initial, final = 0.262906 0.262906 Force max component initial, final = 0.113688 0.113688 Final line search alpha, max atom move = 1.6777e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230 -10.053163 -10.053163 29.014112 27.527585 44.884633 14.630119 -10.053163 0 2231 -10.053163 -10.053163 29.014112 27.527585 44.884633 14.630119 -10.053163 0 Loop time of 1.50477 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 = -10.0531633059 -10.0531633059 -10.0531633059 Force two-norm initial, final = 0.263424 0.263424 Force max component initial, final = 0.11783 0.11783 Final line search alpha, max atom move = 1.61873e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231 -10.052253 -10.052253 31.043256 26.241086 46.489619 20.399062 -10.052253 0 2232 -10.052253 -10.052253 31.043256 26.241086 46.489619 20.399062 -10.052253 0 Loop time of 1.4878 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 = -10.0522530847 -10.0522530847 -10.0522530847 Force two-norm initial, final = 0.264848 0.264848 Force max component initial, final = 0.122043 0.122043 Final line search alpha, max atom move = 1.56284e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038829 | 0.038829 | 0.038829 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.005443 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232 -10.051263 -10.051263 33.253329 25.08793 48.016254 26.655803 -10.051263 0 2233 -10.051263 -10.051263 33.253329 25.08793 48.016254 26.655803 -10.051263 0 Loop time of 1.48295 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 = -10.0512633683 -10.0512633683 -10.0512633683 Force two-norm initial, final = 0.267404 0.267404 Force max component initial, final = 0.126051 0.126051 Final line search alpha, max atom move = 1.51315e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.03803 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 2233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233 -10.050325 -10.050325 35.381847 24.081022 49.412333 32.652188 -10.050325 0 2234 -10.050325 -10.050325 35.381847 24.081022 49.412333 32.652188 -10.050325 0 Loop time of 1.51276 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 = -10.0503250039 -10.0503250039 -10.0503250039 Force two-norm initial, final = 0.270851 0.270851 Force max component initial, final = 0.129716 0.129716 Final line search alpha, max atom move = 1.4704e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 97.89 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.24 Comm | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2234 -10.049518 -10.049518 37.220074 23.247038 50.50203 37.911154 -10.049518 0 2235 -10.049518 -10.049518 37.220074 23.247038 50.50203 37.911154 -10.049518 0 Loop time of 1.53243 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 = -10.0495183557 -10.0495183557 -10.0495183557 Force two-norm initial, final = 0.274561 0.274561 Force max component initial, final = 0.132577 0.132577 Final line search alpha, max atom move = 1.43868e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 92.58 Neigh | 0.044566 | 0.044566 | 0.044566 | 0.0 | 2.91 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235 -10.048989 -10.048989 38.534896 22.631183 51.327466 41.646037 -10.048989 0 2236 -10.048989 -10.048989 38.534896 22.631183 51.327466 41.646037 -10.048989 0 Loop time of 1.51156 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 = -10.0489885765 -10.0489885765 -10.0489885765 Force two-norm initial, final = 0.277624 0.277624 Force max component initial, final = 0.134744 0.134744 Final line search alpha, max atom move = 1.41554e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4429 | 1.4429 | 1.4429 | 0.0 | 95.46 Neigh | 0.0036919 | 0.0036919 | 0.0036919 | 0.0 | 0.24 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2236 -10.048618 -10.048618 39.327191 22.370469 51.808835 43.80227 -10.048618 0 2237 -10.048618 -10.048618 39.327191 22.370469 51.808835 43.80227 -10.048618 0 Loop time of 1.52806 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 = -10.0486175775 -10.0486175775 -10.0486175775 Force two-norm initial, final = 0.27963 0.27963 Force max component initial, final = 0.136007 0.136007 Final line search alpha, max atom move = 1.40239e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3857 | 1.3857 | 1.3857 | 0.0 | 90.68 Neigh | 0.040397 | 0.040397 | 0.040397 | 0.0 | 2.64 Comm | 0.043327 | 0.043327 | 0.043327 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.05856 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237 -10.048656 -10.048656 39.357199 22.222893 51.842814 44.005891 -10.048656 0 2238 -10.048656 -10.048656 39.357199 22.222893 51.842814 44.005891 -10.048656 0 Loop time of 1.53052 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 = -10.0486555487 -10.0486555487 -10.0486555487 Force two-norm initial, final = 0.27973 0.27973 Force max component initial, final = 0.136097 0.136097 Final line search alpha, max atom move = 1.40147e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4576 | 1.4576 | 1.4576 | 0.0 | 95.24 Neigh | 0.0038249 | 0.0038249 | 0.0038249 | 0.0 | 0.25 Comm | 0.0024173 | 0.0024173 | 0.0024173 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.06662 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 2238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238 -10.049008 -10.049008 38.691261 22.405205 51.437308 42.23127 -10.049008 0 2239 -10.049008 -10.049008 38.691261 22.405205 51.437308 42.23127 -10.049008 0 Loop time of 1.50837 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 = -10.0490080149 -10.0490080149 -10.0490080149 Force two-norm initial, final = 0.278002 0.278002 Force max component initial, final = 0.135032 0.135032 Final line search alpha, max atom move = 1.41252e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 97.89 Neigh | 0.0037451 | 0.0037451 | 0.0037451 | 0.0 | 0.25 Comm | 0.0023406 | 0.0023406 | 0.0023406 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 2239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2239 -10.049491 -10.049491 37.507665 23.028127 50.742486 38.752384 -10.049491 0 2240 -10.049491 -10.049491 37.507665 23.028127 50.742486 38.752384 -10.049491 0 Loop time of 1.52974 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 = -10.0494912661 -10.0494912661 -10.0494912661 Force two-norm initial, final = 0.275158 0.275158 Force max component initial, final = 0.133208 0.133208 Final line search alpha, max atom move = 1.43186e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 96.58 Neigh | 0.024155 | 0.024155 | 0.024155 | 0.0 | 1.58 Comm | 0.022716 | 0.022716 | 0.022716 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005415 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240 -10.050408 -10.050408 35.654967 23.66113 49.59612 33.70765 -10.050408 0 2241 -10.050408 -10.050408 35.654967 23.66113 49.59612 33.70765 -10.050408 0 Loop time of 1.52903 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 = -10.0504084186 -10.0504084186 -10.0504084186 Force two-norm initial, final = 0.271215 0.271215 Force max component initial, final = 0.130199 0.130199 Final line search alpha, max atom move = 1.46495e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3827 | 1.3827 | 1.3827 | 0.0 | 90.43 Neigh | 0.020062 | 0.020062 | 0.020062 | 0.0 | 1.31 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.1035 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2241 -10.051363 -10.051363 33.550209 24.630118 48.240996 27.779512 -10.051363 0 2242 -10.051363 -10.051363 33.550209 24.630118 48.240996 27.779512 -10.051363 0 Loop time of 1.50798 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 = -10.0513626777 -10.0513626777 -10.0513626777 Force two-norm initial, final = 0.267603 0.267603 Force max component initial, final = 0.126641 0.126641 Final line search alpha, max atom move = 1.50611e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4555 | 1.4555 | 1.4555 | 0.0 | 96.52 Neigh | 0.024159 | 0.024159 | 0.024159 | 0.0 | 1.60 Comm | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2242 -10.052434 -10.052434 31.274298 25.649387 46.710574 21.462932 -10.052434 0 2243 -10.052434 -10.052434 31.274298 25.649387 46.710574 21.462932 -10.052434 0 Loop time of 1.50478 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 = -10.0524343203 -10.0524343203 -10.0524343203 Force two-norm initial, final = 0.264712 0.264712 Force max component initial, final = 0.122623 0.122623 Final line search alpha, max atom move = 1.55545e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4238 | 1.4238 | 1.4238 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.06259 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2243 -10.053377 -10.053377 29.174747 26.912741 45.118568 15.492932 -10.053377 0 2244 -10.053377 -10.053377 29.174747 26.912741 45.118568 15.492932 -10.053377 0 Loop time of 1.48376 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 = -10.0533770225 -10.0533770225 -10.0533770225 Force two-norm initial, final = 0.26308 0.26308 Force max component initial, final = 0.118444 0.118444 Final line search alpha, max atom move = 1.61034e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.02571 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2244 -10.054154 -10.054154 27.447551 28.21046 43.532106 10.600088 -10.054154 0 2245 -10.054154 -10.054154 27.447551 28.21046 43.532106 10.600088 -10.054154 0 Loop time of 1.48462 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 = -10.054153569 -10.054153569 -10.054153569 Force two-norm initial, final = 0.262435 0.262435 Force max component initial, final = 0.114279 0.114279 Final line search alpha, max atom move = 1.66902e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.005427 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2245 -10.054729 -10.054729 26.284835 29.527608 42.024763 7.3021337 -10.054729 0 2246 -10.054729 -10.054729 26.284835 29.527608 42.024763 7.3021337 -10.054729 0 Loop time of 1.50807 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 = -10.0547289601 -10.0547289601 -10.0547289601 Force two-norm initial, final = 0.262242 0.262242 Force max component initial, final = 0.110322 0.110322 Final line search alpha, max atom move = 1.72889e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022507 | 0.022507 | 0.022507 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 2246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2246 -10.054817 -10.054817 26.058371 30.966417 40.673227 6.5354682 -10.054817 0 2247 -10.054817 -10.054817 26.058371 30.966417 40.673227 6.5354682 -10.054817 0 Loop time of 1.51306 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 = -10.0548170878 -10.0548170878 -10.0548170878 Force two-norm initial, final = 0.262109 0.262109 Force max component initial, final = 0.106774 0.106774 Final line search alpha, max atom move = 1.78634e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.489 | 1.489 | 1.489 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005488 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2247 -10.054441 -10.054441 26.884155 32.375605 39.550441 8.7264174 -10.054441 0 2248 -10.054441 -10.054441 26.884155 32.375605 39.550441 8.7264174 -10.054441 0 Loop time of 1.57146 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 = -10.0544407501 -10.0544407501 -10.0544407501 Force two-norm initial, final = 0.261667 0.261667 Force max component initial, final = 0.103827 0.103827 Final line search alpha, max atom move = 9.18524e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.07083 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248 -10.053436 -10.053436 28.991985 33.734295 38.722053 14.519607 -10.053436 0 2249 -10.053436 -10.053436 28.991985 33.734295 38.722053 14.519607 -10.053436 0 Loop time of 1.5636 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 = -10.0534356312 -10.0534356312 -10.0534356312 Force two-norm initial, final = 0.261504 0.261504 Force max component initial, final = 0.101652 0.101652 Final line search alpha, max atom move = 9.38174e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.005583 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 2249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2249 -10.051918 -10.051918 32.361664 34.891134 38.029052 24.164805 -10.051918 0 2250 -10.051918 -10.051918 32.361664 34.891134 38.029052 24.164805 -10.051918 0 Loop time of 1.60313 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 = -10.051917574 -10.051917574 -10.051917574 Force two-norm initial, final = 0.263019 0.263019 Force max component initial, final = 0.099833 0.099833 Final line search alpha, max atom move = 9.5527e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5341 | 1.5341 | 1.5341 | 0.0 | 95.70 Neigh | 0.019962 | 0.019962 | 0.019962 | 0.0 | 1.25 Comm | 0.0024824 | 0.0024824 | 0.0024824 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.04648 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2250 -10.049651 -10.049651 37.1966 35.836977 37.628573 38.124249 -10.049651 0 2251 -10.049651 -10.049651 37.1966 35.836977 37.628573 38.124249 -10.049651 0 Loop time of 1.60219 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 = -10.0496510711 -10.0496510711 -10.0496510711 Force two-norm initial, final = 0.269643 0.269643 Force max component initial, final = 0.100083 0.100083 Final line search alpha, max atom move = 9.52885e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4921 | 1.4921 | 1.4921 | 0.0 | 93.13 Neigh | 0.044526 | 0.044526 | 0.044526 | 0.0 | 2.78 Comm | 0.02295 | 0.02295 | 0.02295 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Other | | 0.04253 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68470 ave 68470 max 68470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68470 Ave neighs/atom = 590.259 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 : 2251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2251 -10.046677 -10.046677 43.438954 36.456615 37.505774 56.354472 -10.046677 0 2252 -10.046677 -10.046677 43.438954 36.456615 37.505774 56.354472 -10.046677 0 Loop time of 1.53149 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 = -10.0466768195 -10.0466768195 -10.0466768195 Force two-norm initial, final = 0.285368 0.285368 Force max component initial, final = 0.14794 0.14794 Final line search alpha, max atom move = 1.28927e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 95.26 Neigh | 0.0037069 | 0.0037069 | 0.0037069 | 0.0 | 0.24 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2252 -10.043194 -10.043194 50.853968 36.506697 37.461858 78.59335 -10.043194 0 2253 -10.043194 -10.043194 50.853968 36.506697 37.461858 78.59335 -10.043194 0 Loop time of 1.546 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 = -10.0431937645 -10.0431937645 -10.0431937645 Force two-norm initial, final = 0.31343 0.31343 Force max component initial, final = 0.206321 0.206321 Final line search alpha, max atom move = 9.24455e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 96.62 Neigh | 0.04435 | 0.04435 | 0.04435 | 0.0 | 2.87 Comm | 0.0023732 | 0.0023732 | 0.0023732 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.00541 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2253 -10.03911 -10.03911 59.368995 36.06931 37.602462 104.43521 -10.03911 0 2254 -10.03911 -10.03911 59.368995 36.06931 37.602462 104.43521 -10.03911 0 Loop time of 1.53088 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 = -10.0391098692 -10.0391098692 -10.0391098692 Force two-norm initial, final = 0.355729 0.355729 Force max component initial, final = 0.274161 0.274161 Final line search alpha, max atom move = 6.95704e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 97.91 Neigh | 0.0037911 | 0.0037911 | 0.0037911 | 0.0 | 0.25 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.005401 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2254 -10.034587 -10.034587 68.658649 35.079477 37.894136 133.00233 -10.034587 0 2255 -10.034587 -10.034587 68.658649 35.079477 37.894136 133.00233 -10.034587 0 Loop time of 1.54888 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 = -10.0345873666 -10.0345873666 -10.0345873666 Force two-norm initial, final = 0.41088 0.41088 Force max component initial, final = 0.349155 0.349155 Final line search alpha, max atom move = 5.46276e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 95.54 Neigh | 0.044777 | 0.044777 | 0.044777 | 0.0 | 2.89 Comm | 0.0024214 | 0.0024214 | 0.0024214 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2255 -10.029817 -10.029817 78.322504 33.46348 38.24164 163.26239 -10.029817 0 2256 -10.029817 -10.029817 78.322504 33.46348 38.24164 163.26239 -10.029817 0 Loop time of 1.53386 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 = -10.0298168058 -10.0298168058 -10.0298168058 Force two-norm initial, final = 0.475584 0.475584 Force max component initial, final = 0.428593 0.428593 Final line search alpha, max atom move = 4.45026e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4854 | 1.4854 | 1.4854 | 0.0 | 96.84 Neigh | 0.040402 | 0.040402 | 0.040402 | 0.0 | 2.63 Comm | 0.0024214 | 0.0024214 | 0.0024214 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.005516 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2256 -10.025056 -10.025056 87.867321 31.462438 38.691816 193.44771 -10.025056 0 2257 -10.025056 -10.025056 87.867321 31.462438 38.691816 193.44771 -10.025056 0 Loop time of 1.52767 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 = -10.0250557263 -10.0250557263 -10.0250557263 Force two-norm initial, final = 0.544437 0.544437 Force max component initial, final = 0.507834 0.507834 Final line search alpha, max atom move = 3.75585e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 93.90 Neigh | 0.02408 | 0.02408 | 0.02408 | 0.0 | 1.58 Comm | 0.0023725 | 0.0023725 | 0.0023725 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.06663 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2257 -10.020675 -10.020675 96.689648 29.194545 39.072438 221.80196 -10.020675 0 2258 -10.020675 -10.020675 96.689648 29.194545 39.072438 221.80196 -10.020675 0 Loop time of 1.52068 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 = -10.0206752544 -10.0206752544 -10.0206752544 Force two-norm initial, final = 0.611687 0.611687 Force max component initial, final = 0.582269 0.582269 Final line search alpha, max atom move = 3.27572e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 96.83 Neigh | 0.0036769 | 0.0036769 | 0.0036769 | 0.0 | 0.24 Comm | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Other | | 0.0421 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 2258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258 -10.016757 -10.016757 104.40635 27.006298 39.48696 246.72578 -10.016757 0 2259 -10.016757 -10.016757 104.40635 27.006298 39.48696 246.72578 -10.016757 0 Loop time of 1.6064 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 = -10.0167572736 -10.0167572736 -10.0167572736 Force two-norm initial, final = 0.672367 0.672367 Force max component initial, final = 0.647699 0.647699 Final line search alpha, max atom move = 1.4724e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 94.44 Neigh | 0.044467 | 0.044467 | 0.044467 | 0.0 | 2.77 Comm | 0.018799 | 0.018799 | 0.018799 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.02606 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 2259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2259 -10.013823 -10.013823 110.32659 25.037253 39.75124 266.19127 -10.013823 0 2260 -10.013823 -10.013823 110.32659 25.037253 39.75124 266.19127 -10.013823 0 Loop time of 1.60248 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 = -10.0138232477 -10.0138232477 -10.0138232477 Force two-norm initial, final = 0.720449 0.720449 Force max component initial, final = 0.698799 0.698799 Final line search alpha, max atom move = 1.36473e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5699 | 1.5699 | 1.5699 | 0.0 | 97.97 Neigh | 0.0037961 | 0.0037961 | 0.0037961 | 0.0 | 0.24 Comm | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02614 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2260 -10.011878 -10.011878 114.20787 23.690286 39.976792 278.95652 -10.011878 0 2261 -10.011878 -10.011878 114.20787 23.690286 39.976792 278.95652 -10.011878 0 Loop time of 1.58141 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 = -10.0118778575 -10.0118778575 -10.0118778575 Force two-norm initial, final = 0.752301 0.752301 Force max component initial, final = 0.73231 0.73231 Final line search alpha, max atom move = 1.30228e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 97.95 Neigh | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 0.24 Comm | 0.0025332 | 0.0025332 | 0.0025332 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 2261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2261 -10.011124 -10.011124 115.73525 23.105187 40.067218 284.03333 -10.011124 0 2262 -10.011124 -10.011124 115.73525 23.105187 40.067218 284.03333 -10.011124 0 Loop time of 1.57749 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 = -10.0111241802 -10.0111241802 -10.0111241802 Force two-norm initial, final = 0.765021 0.765021 Force max component initial, final = 0.745638 0.745638 Final line search alpha, max atom move = 1.27901e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4838 | 1.4838 | 1.4838 | 0.0 | 94.06 Neigh | 0.0037591 | 0.0037591 | 0.0037591 | 0.0 | 0.24 Comm | 0.043374 | 0.043374 | 0.043374 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.04656 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2262 -10.011598 -10.011598 114.8171 23.370365 40.033366 281.04758 -10.011598 0 2263 -10.011598 -10.011598 114.8171 23.370365 40.033366 281.04758 -10.011598 0 Loop time of 1.62083 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 = -10.0115975916 -10.0115975916 -10.0115975916 Force two-norm initial, final = 0.757526 0.757526 Force max component initial, final = 0.737799 0.737799 Final line search alpha, max atom move = 1.29259e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 96.71 Neigh | 0.0036831 | 0.0036831 | 0.0036831 | 0.0 | 0.23 Comm | 0.023126 | 0.023126 | 0.023126 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.0264 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2263 -10.013305 -10.013305 111.48572 24.405862 39.854819 270.19649 -10.013305 0 2264 -10.013305 -10.013305 111.48572 24.405862 39.854819 270.19649 -10.013305 0 Loop time of 1.59806 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 = -10.0133054212 -10.0133054212 -10.0133054212 Force two-norm initial, final = 0.73038 0.73038 Force max component initial, final = 0.709313 0.709313 Final line search alpha, max atom move = 1.3445e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 98.23 Neigh | 0.020075 | 0.020075 | 0.020075 | 0.0 | 1.26 Comm | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.005644 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 2264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2264 -10.015987 -10.015987 106.07605 26.258451 39.643221 252.32646 -10.015987 0 2265 -10.015987 -10.015987 106.07605 26.258451 39.643221 252.32646 -10.015987 0 Loop time of 1.60357 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 = -10.0159869271 -10.0159869271 -10.0159869271 Force two-norm initial, final = 0.686115 0.686115 Force max component initial, final = 0.662401 0.662401 Final line search alpha, max atom move = 1.43972e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5385 | 1.5385 | 1.5385 | 0.0 | 95.94 Neigh | 0.040334 | 0.040334 | 0.040334 | 0.0 | 2.52 Comm | 0.0025454 | 0.0025454 | 0.0025454 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.02216 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 2265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2265 -10.019624 -10.019624 98.822524 28.437046 39.282757 228.74777 -10.019624 0 2266 -10.019624 -10.019624 98.822524 28.437046 39.282757 228.74777 -10.019624 0 Loop time of 1.60302 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 = -10.0196235089 -10.0196235089 -10.0196235089 Force two-norm initial, final = 0.62846 0.62846 Force max component initial, final = 0.600503 0.600503 Final line search alpha, max atom move = 1.58813e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5136 | 1.5136 | 1.5136 | 0.0 | 94.42 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 2.52 Comm | 0.0024276 | 0.0024276 | 0.0024276 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.04655 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2266 -10.023852 -10.023852 90.283893 30.726764 38.957025 201.16789 -10.023852 0 2267 -10.023852 -10.023852 90.283893 30.726764 38.957025 201.16789 -10.023852 0 Loop time of 1.53313 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 = -10.0238515955 -10.0238515955 -10.0238515955 Force two-norm initial, final = 0.562555 0.562555 Force max component initial, final = 0.528101 0.528101 Final line search alpha, max atom move = 3.61171e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 96.85 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 1.31 Comm | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Other | | 0.02573 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68462 ave 68462 max 68462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68462 Ave neighs/atom = 590.19 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 : 2267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2267 -10.028481 -10.028481 80.921117 32.876127 38.560704 171.32652 -10.028481 0 2268 -10.028481 -10.028481 80.921117 32.876127 38.560704 171.32652 -10.028481 0 Loop time of 1.5128 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 = -10.0284812911 -10.0284812911 -10.0284812911 Force two-norm initial, final = 0.493703 0.493703 Force max component initial, final = 0.449762 0.449762 Final line search alpha, max atom move = 4.24079e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4196 | 1.4196 | 1.4196 | 0.0 | 93.84 Neigh | 0.044585 | 0.044585 | 0.044585 | 0.0 | 2.95 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2268 -10.033208 -10.033208 71.289087 34.643221 38.181968 141.04207 -10.033208 0 2269 -10.033208 -10.033208 71.289087 34.643221 38.181968 141.04207 -10.033208 0 Loop time of 1.53004 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 = -10.0332084872 -10.0332084872 -10.0332084872 Force two-norm initial, final = 0.427664 0.427664 Force max component initial, final = 0.37026 0.37026 Final line search alpha, max atom move = 5.15137e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 99.24 Neigh | 0.003732 | 0.003732 | 0.003732 | 0.0 | 0.24 Comm | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.005486 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9214 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2269 -10.037768 -10.037768 61.895394 35.831108 37.894871 111.9602 -10.037768 0 2270 -10.037768 -10.037768 61.895394 35.831108 37.894871 111.9602 -10.037768 0 Loop time of 1.53344 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 = -10.037767636 -10.037767636 -10.037767636 Force two-norm initial, final = 0.369727 0.369727 Force max component initial, final = 0.293915 0.293915 Final line search alpha, max atom move = 6.48945e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4402 | 1.4402 | 1.4402 | 0.0 | 93.92 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 1.58 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.04615 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2270 -10.041914 -10.041914 53.194354 36.5181 37.71857 85.346392 -10.041914 0 2271 -10.041914 -10.041914 53.194354 36.5181 37.71857 85.346392 -10.041914 0 Loop time of 1.52828 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 = -10.0419137477 -10.0419137477 -10.0419137477 Force two-norm initial, final = 0.323927 0.323927 Force max component initial, final = 0.224049 0.224049 Final line search alpha, max atom move = 8.51308e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 94.16 Neigh | 0.04054 | 0.04054 | 0.04054 | 0.0 | 2.65 Comm | 0.043103 | 0.043103 | 0.043103 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005487 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68502 ave 68502 max 68502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68502 Ave neighs/atom = 590.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2271 -10.045651 -10.045651 45.399774 36.470929 37.672538 62.055855 -10.045651 0 2272 -10.045651 -10.045651 45.399774 36.470929 37.672538 62.055855 -10.045651 0 Loop time of 1.52964 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 = -10.0456506064 -10.0456506064 -10.0456506064 Force two-norm initial, final = 0.291889 0.291889 Force max component initial, final = 0.162908 0.162908 Final line search alpha, max atom move = 1.17082e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 94.44 Neigh | 0.040543 | 0.040543 | 0.040543 | 0.0 | 2.65 Comm | 0.0023603 | 0.0023603 | 0.0023603 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.04216 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2272 -10.048699 -10.048699 38.883158 35.972168 37.853891 42.823415 -10.048699 0 2273 -10.048699 -10.048699 38.883158 35.972168 37.853891 42.823415 -10.048699 0 Loop time of 1.60359 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 = -10.0486986941 -10.0486986941 -10.0486986941 Force two-norm initial, final = 0.273271 0.273271 Force max component initial, final = 0.112419 0.112419 Final line search alpha, max atom move = 8.48321e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 94.17 Neigh | 0.044463 | 0.044463 | 0.044463 | 0.0 | 2.77 Comm | 0.0229 | 0.0229 | 0.0229 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.02612 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2273 -10.051123 -10.051123 33.69351 35.168275 38.166523 27.745733 -10.051123 0 2274 -10.051123 -10.051123 33.69351 35.168275 38.166523 27.745733 -10.051123 0 Loop time of 1.60406 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 = -10.0511233145 -10.0511233145 -10.0511233145 Force two-norm initial, final = 0.26461 0.26461 Force max component initial, final = 0.100194 0.100194 Final line search alpha, max atom move = 9.51829e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 94.42 Neigh | 0.044402 | 0.044402 | 0.044402 | 0.0 | 2.77 Comm | 0.0025465 | 0.0025465 | 0.0025465 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.04257 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 2274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2274 -10.052816 -10.052816 29.954444 34.094242 38.729735 17.039357 -10.052816 0 2275 -10.052816 -10.052816 29.954444 34.094242 38.729735 17.039357 -10.052816 0 Loop time of 1.55834 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 = -10.0528163713 -10.0528163713 -10.0528163713 Force two-norm initial, final = 0.262034 0.262034 Force max component initial, final = 0.101672 0.101672 Final line search alpha, max atom move = 9.37988e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4931 | 1.4931 | 1.4931 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059428 | 0.059428 | 0.059428 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.005722 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2275 -10.053864 -10.053864 27.589529 32.826998 39.581397 10.360192 -10.053864 0 2276 -10.053864 -10.053864 27.589529 32.826998 39.581397 10.360192 -10.053864 0 Loop time of 1.56256 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 = -10.0538635058 -10.0538635058 -10.0538635058 Force two-norm initial, final = 0.262031 0.262031 Force max component initial, final = 0.103908 0.103908 Final line search alpha, max atom move = 9.17805e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02611 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2276 -10.0544 -10.0544 26.438423 31.470867 40.561434 7.2829679 -10.0544 0 2277 -10.0544 -10.0544 26.438423 31.470867 40.561434 7.2829679 -10.0544 0 Loop time of 1.48871 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 = -10.0544002377 -10.0544002377 -10.0544002377 Force two-norm initial, final = 0.262429 0.262429 Force max component initial, final = 0.106481 0.106481 Final line search alpha, max atom move = 1.79126e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042827 | 0.042827 | 0.042827 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2277 -10.05433 -10.05433 26.478998 30.246288 41.835288 7.355419 -10.05433 0 2278 -10.05433 -10.05433 26.478998 30.246288 41.835288 7.355419 -10.05433 0 Loop time of 1.50947 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 = -10.0543299829 -10.0543299829 -10.0543299829 Force two-norm initial, final = 0.262785 0.262785 Force max component initial, final = 0.109825 0.109825 Final line search alpha, max atom move = 1.73672e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5018 | 1.5018 | 1.5018 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.005476 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2278 -10.054766 -10.054766 25.438914 30.066206 41.767389 4.4831478 -10.054766 0 2279 -10.054766 -10.054766 25.438914 30.066206 41.767389 4.4831478 -10.054766 0 Loop time of 1.50342 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 = -10.0547661108 -10.0547661108 -10.0547661108 Force two-norm initial, final = 0.263293 0.263293 Force max component initial, final = 0.109647 0.109647 Final line search alpha, max atom move = 1.73954e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3774 | 1.3774 | 1.3774 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059285 | 0.059285 | 0.059285 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Other | | 0.06671 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2279 -10.054471 -10.054471 26.050075 28.647685 43.233481 6.2690586 -10.054471 0 2280 -10.054471 -10.054471 26.050075 28.647685 43.233481 6.2690586 -10.054471 0 Loop time of 1.5046 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 = -10.0544707246 -10.0544707246 -10.0544707246 Force two-norm initial, final = 0.263395 0.263395 Force max component initial, final = 0.113496 0.113496 Final line search alpha, max atom move = 1.68055e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.4194 | 1.4194 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2280 -10.053883 -10.053883 27.34547 27.329523 44.820506 9.88638 -10.053883 0 2281 -10.053883 -10.053883 27.34547 27.329523 44.820506 9.88638 -10.053883 0 Loop time of 1.48911 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 = -10.0538832502 -10.0538832502 -10.0538832502 Force two-norm initial, final = 0.263576 0.263576 Force max component initial, final = 0.117662 0.117662 Final line search alpha, max atom move = 1.62104e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4245 | 1.4245 | 1.4245 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020578 | 0.0020578 | 0.0020578 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.06247 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2281 -10.053134 -10.053134 29.066167 26.045113 46.421012 14.732376 -10.053134 0 2282 -10.053134 -10.053134 29.066167 26.045113 46.421012 14.732376 -10.053134 0 Loop time of 1.50844 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 = -10.0531343577 -10.0531343577 -10.0531343577 Force two-norm initial, final = 0.264238 0.264238 Force max component initial, final = 0.121863 0.121863 Final line search alpha, max atom move = 1.56515e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.08277 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2282 -10.052294 -10.052294 30.995533 24.942285 47.938433 20.10588 -10.052294 0 2283 -10.052294 -10.052294 30.995533 24.942285 47.938433 20.10588 -10.052294 0 Loop time of 1.50876 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 = -10.0522943285 -10.0522943285 -10.0522943285 Force two-norm initial, final = 0.265713 0.265713 Force max component initial, final = 0.125847 0.125847 Final line search alpha, max atom move = 1.51561e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4807 | 1.4807 | 1.4807 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021553 | 0.0021553 | 0.0021553 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 2283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2283 -10.051469 -10.051469 32.895456 23.961136 49.332565 25.392667 -10.051469 0 2284 -10.051469 -10.051469 32.895456 23.961136 49.332565 25.392667 -10.051469 0 Loop time of 1.51011 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 = -10.0514691661 -10.0514691661 -10.0514691661 Force two-norm initial, final = 0.267946 0.267946 Force max component initial, final = 0.129507 0.129507 Final line search alpha, max atom move = 1.47278e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022651 | 0.022651 | 0.022651 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Other | | 0.02592 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68638 ave 68638 max 68638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68638 Ave neighs/atom = 591.707 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 : 2284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2284 -10.050784 -10.050784 34.528515 23.147869 50.436904 30.000771 -10.050784 0 2285 -10.050784 -10.050784 34.528515 23.147869 50.436904 30.000771 -10.050784 0 Loop time of 1.53307 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 = -10.0507839956 -10.0507839956 -10.0507839956 Force two-norm initial, final = 0.270427 0.270427 Force max component initial, final = 0.132406 0.132406 Final line search alpha, max atom move = 1.44053e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.501 | 1.501 | 1.501 | 0.0 | 97.91 Neigh | 0.024133 | 0.024133 | 0.024133 | 0.0 | 1.57 Comm | 0.002419 | 0.002419 | 0.002419 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.00548 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285 -10.050328 -10.050328 35.708792 22.530475 51.25241 33.343491 -10.050328 0 2286 -10.050328 -10.050328 35.708792 22.530475 51.25241 33.343491 -10.050328 0 Loop time of 1.52622 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 = -10.0503282473 -10.0503282473 -10.0503282473 Force two-norm initial, final = 0.272555 0.272555 Force max component initial, final = 0.134547 0.134547 Final line search alpha, max atom move = 1.41761e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 95.25 Neigh | 0.044475 | 0.044475 | 0.044475 | 0.0 | 2.91 Comm | 0.0023458 | 0.0023458 | 0.0023458 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.02563 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2286 -10.049989 -10.049989 36.436706 22.318176 51.684436 35.307505 -10.049989 0 2287 -10.049989 -10.049989 36.436706 22.318176 51.684436 35.307505 -10.049989 0 Loop time of 1.51122 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 = -10.0499890249 -10.0499890249 -10.0499890249 Force two-norm initial, final = 0.274 0.274 Force max component initial, final = 0.135681 0.135681 Final line search alpha, max atom move = 1.40576e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 96.54 Neigh | 0.003701 | 0.003701 | 0.003701 | 0.0 | 0.24 Comm | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2287 -10.049968 -10.049968 36.511335 22.233126 51.779582 35.521297 -10.049968 0 2288 -10.049968 -10.049968 36.511335 22.233126 51.779582 35.521297 -10.049968 0 Loop time of 1.53443 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 = -10.0499678577 -10.0499678577 -10.0499678577 Force two-norm initial, final = 0.274182 0.274182 Force max component initial, final = 0.135931 0.135931 Final line search alpha, max atom move = 1.40318e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.502 | 1.502 | 1.502 | 0.0 | 97.89 Neigh | 0.003767 | 0.003767 | 0.003767 | 0.0 | 0.25 Comm | 0.022964 | 0.022964 | 0.022964 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.005634 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2288 -10.050329 -10.050329 35.877738 22.361565 51.335801 33.935847 -10.050329 0 2289 -10.050329 -10.050329 35.877738 22.361565 51.335801 33.935847 -10.050329 0 Loop time of 1.53536 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 = -10.0503292143 -10.0503292143 -10.0503292143 Force two-norm initial, final = 0.272826 0.272826 Force max component initial, final = 0.134766 0.134766 Final line search alpha, max atom move = 1.41531e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4828 | 1.4828 | 1.4828 | 0.0 | 96.58 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 1.57 Comm | 0.0024943 | 0.0024943 | 0.0024943 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.02591 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2289 -10.050791 -10.050791 34.786715 22.926754 50.598696 30.834695 -10.050791 0 2290 -10.050791 -10.050791 34.786715 22.926754 50.598696 30.834695 -10.050791 0 Loop time of 1.53306 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 = -10.0507913259 -10.0507913259 -10.0507913259 Force two-norm initial, final = 0.270758 0.270758 Force max component initial, final = 0.13283 0.13283 Final line search alpha, max atom move = 1.43593e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 93.93 Neigh | 0.024163 | 0.024163 | 0.024163 | 0.0 | 1.58 Comm | 0.043175 | 0.043175 | 0.043175 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2290 -10.05158 -10.05158 33.141982 23.529489 49.522829 26.37363 -10.05158 0 2291 -10.05158 -10.05158 33.141982 23.529489 49.522829 26.37363 -10.05158 0 Loop time of 1.51278 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 = -10.0515797714 -10.0515797714 -10.0515797714 Force two-norm initial, final = 0.268078 0.268078 Force max component initial, final = 0.130006 0.130006 Final line search alpha, max atom move = 1.46712e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.005319 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 2291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2291 -10.052424 -10.052424 31.259217 24.454378 48.174883 21.148391 -10.052424 0 2292 -10.052424 -10.052424 31.259217 24.454378 48.174883 21.148391 -10.052424 0 Loop time of 1.51092 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 = -10.0524240622 -10.0524240622 -10.0524240622 Force two-norm initial, final = 0.265694 0.265694 Force max component initial, final = 0.126468 0.126468 Final line search alpha, max atom move = 1.50817e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 2292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2292 -10.05341 -10.05341 29.209077 25.415964 46.635543 15.575723 -10.05341 0 2293 -10.05341 -10.05341 29.209077 25.415964 46.635543 15.575723 -10.05341 0 Loop time of 1.52654 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 = -10.0534103287 -10.0534103287 -10.0534103287 Force two-norm initial, final = 0.263855 0.263855 Force max component initial, final = 0.122427 0.122427 Final line search alpha, max atom move = 1.55795e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4618 | 1.4618 | 1.4618 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021312 | 0.0021312 | 0.0021312 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.06251 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2293 -10.054157 -10.054157 27.436086 26.643161 45.082339 10.582757 -10.054157 0 2294 -10.054157 -10.054157 27.436086 26.643161 45.082339 10.582757 -10.054157 0 Loop time of 1.50562 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 = -10.0541573058 -10.0541573058 -10.0541573058 Force two-norm initial, final = 0.263111 0.263111 Force max component initial, final = 0.118349 0.118349 Final line search alpha, max atom move = 1.61163e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.005374 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2294 -10.054792 -10.054792 26.006079 27.967983 43.481327 6.5689262 -10.054792 0 2295 -10.054792 -10.054792 26.006079 27.967983 43.481327 6.5689262 -10.054792 0 Loop time of 1.50671 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 = -10.0547918416 -10.0547918416 -10.0547918416 Force two-norm initial, final = 0.262901 0.262901 Force max component initial, final = 0.114146 0.114146 Final line search alpha, max atom move = 1.67097e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.005495 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2295 -10.055204 -10.055204 25.164503 29.356535 41.961049 4.1759254 -10.055204 0 2296 -10.055204 -10.055204 25.164503 29.356535 41.961049 4.1759254 -10.055204 0 Loop time of 1.50626 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 = -10.0552035129 -10.0552035129 -10.0552035129 Force two-norm initial, final = 0.26283 0.26283 Force max component initial, final = 0.110155 0.110155 Final line search alpha, max atom move = 1.73151e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4579 | 1.4579 | 1.4579 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2296 -10.055168 -10.055168 25.233208 30.801069 40.593473 4.3050827 -10.055168 0 2297 -10.055168 -10.055168 25.233208 30.801069 40.593473 4.3050827 -10.055168 0 Loop time of 1.51015 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 = -10.0551680475 -10.0551680475 -10.0551680475 Force two-norm initial, final = 0.262478 0.262478 Force max component initial, final = 0.106565 0.106565 Final line search alpha, max atom move = 1.78984e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4822 | 1.4822 | 1.4822 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020814 | 0.0020814 | 0.0020814 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2297 -10.054726 -10.054726 26.313125 32.265944 39.384641 7.2887887 -10.054726 0 2298 -10.054726 -10.054726 26.313125 32.265944 39.384641 7.2887887 -10.054726 0 Loop time of 1.58458 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 = -10.0547261111 -10.0547261111 -10.0547261111 Force two-norm initial, final = 0.261646 0.261646 Force max component initial, final = 0.103392 0.103392 Final line search alpha, max atom move = 9.2239e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5563 | 1.5563 | 1.5563 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021894 | 0.0021894 | 0.0021894 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.02608 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2298 -10.053596 -10.053596 28.723157 33.681458 38.490484 13.99753 -10.053596 0 2299 -10.053596 -10.053596 28.723157 33.681458 38.490484 13.99753 -10.053596 0 Loop time of 1.57939 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 = -10.053596092 -10.053596092 -10.053596092 Force two-norm initial, final = 0.261211 0.261211 Force max component initial, final = 0.101044 0.101044 Final line search alpha, max atom move = 9.43818e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038994 | 0.038994 | 0.038994 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.04656 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2299 -10.05187 -10.05187 32.462085 34.981871 37.81911 24.585273 -10.05187 0 2300 -10.05187 -10.05187 32.462085 34.981871 37.81911 24.585273 -10.05187 0 Loop time of 1.62437 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 = -10.0518697503 -10.0518697503 -10.0518697503 Force two-norm initial, final = 0.262991 0.262991 Force max component initial, final = 0.0992818 0.0992818 Final line search alpha, max atom move = 9.60573e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.539 | 1.539 | 1.539 | 0.0 | 94.74 Neigh | 0.019986 | 0.019986 | 0.019986 | 0.0 | 1.23 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04247 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2300 -10.04947 -10.04947 37.613951 36.025639 37.336787 39.479428 -10.04947 0 2301 -10.04947 -10.04947 37.613951 36.025639 37.336787 39.479428 -10.04947 0 Loop time of 1.60467 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 = -10.0494696348 -10.0494696348 -10.0494696348 Force two-norm initial, final = 0.270376 0.270376 Force max component initial, final = 0.10364 0.10364 Final line search alpha, max atom move = 9.20176e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5723 | 1.5723 | 1.5723 | 0.0 | 97.98 Neigh | 0.0036919 | 0.0036919 | 0.0036919 | 0.0 | 0.23 Comm | 0.022939 | 0.022939 | 0.022939 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.005693 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2301 -10.046352 -10.046352 44.185988 36.693775 37.092805 58.771385 -10.046352 0 2302 -10.046352 -10.046352 44.185988 36.693775 37.092805 58.771385 -10.046352 0 Loop time of 1.52541 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 = -10.0463521808 -10.0463521808 -10.0463521808 Force two-norm initial, final = 0.287787 0.287787 Force max component initial, final = 0.154285 0.154285 Final line search alpha, max atom move = 1.23625e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 94.15 Neigh | 0.040442 | 0.040442 | 0.040442 | 0.0 | 2.65 Comm | 0.0024083 | 0.0024083 | 0.0024083 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2302 -10.042677 -10.042677 51.973477 36.854561 36.962461 82.103407 -10.042677 0 2303 -10.042677 -10.042677 51.973477 36.854561 36.962461 82.103407 -10.042677 0 Loop time of 1.53128 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 = -10.042677103 -10.042677103 -10.042677103 Force two-norm initial, final = 0.318523 0.318523 Force max component initial, final = 0.215536 0.215536 Final line search alpha, max atom move = 8.84933e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4256 | 1.4256 | 1.4256 | 0.0 | 93.10 Neigh | 0.040441 | 0.040441 | 0.040441 | 0.0 | 2.64 Comm | 0.039141 | 0.039141 | 0.039141 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2303 -10.038355 -10.038355 60.900683 36.470978 37.101734 109.12934 -10.038355 0 2304 -10.038355 -10.038355 60.900683 36.470978 37.101734 109.12934 -10.038355 0 Loop time of 1.53439 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 = -10.0383549525 -10.0383549525 -10.0383549525 Force two-norm initial, final = 0.364257 0.364257 Force max component initial, final = 0.286484 0.286484 Final line search alpha, max atom move = 6.65779e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 96.58 Neigh | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 0.25 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2304 -10.033627 -10.033627 70.579552 35.486958 37.284165 138.96753 -10.033627 0 2305 -10.033627 -10.033627 70.579552 35.486958 37.284165 138.96753 -10.033627 0 Loop time of 1.53045 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 = -10.0336265683 -10.0336265683 -10.0336265683 Force two-norm initial, final = 0.423189 0.423189 Force max component initial, final = 0.364814 0.364814 Final line search alpha, max atom move = 5.22827e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4617 | 1.4617 | 1.4617 | 0.0 | 95.51 Neigh | 0.024145 | 0.024145 | 0.024145 | 0.0 | 1.58 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68482 ave 68482 max 68482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68482 Ave neighs/atom = 590.362 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 : 2305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2305 -10.028669 -10.028669 80.615522 33.849063 37.516847 170.48066 -10.028669 0 2306 -10.028669 -10.028669 80.615522 33.849063 37.516847 170.48066 -10.028669 0 Loop time of 1.53117 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 = -10.0286686635 -10.0286686635 -10.0286686635 Force two-norm initial, final = 0.491676 0.491676 Force max component initial, final = 0.447542 0.447542 Final line search alpha, max atom move = 4.26183e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.442 | 1.442 | 1.442 | 0.0 | 94.18 Neigh | 0.040394 | 0.040394 | 0.040394 | 0.0 | 2.64 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2306 -10.023821 -10.023821 90.446146 31.758117 37.770744 201.80958 -10.023821 0 2307 -10.023821 -10.023821 90.446146 31.758117 37.770744 201.80958 -10.023821 0 Loop time of 1.52858 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 = -10.0238210846 -10.0238210846 -10.0238210846 Force two-norm initial, final = 0.563911 0.563911 Force max component initial, final = 0.529786 0.529786 Final line search alpha, max atom move = 3.60023e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 94.42 Neigh | 0.040536 | 0.040536 | 0.040536 | 0.0 | 2.65 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307 -10.019196 -10.019196 99.657335 29.470224 38.106006 231.39578 -10.019196 0 2308 -10.019196 -10.019196 99.657335 29.470224 38.106006 231.39578 -10.019196 0 Loop time of 1.59948 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 = -10.0191958784 -10.0191958784 -10.0191958784 Force two-norm initial, final = 0.634767 0.634767 Force max component initial, final = 0.607455 0.607455 Final line search alpha, max atom move = 1.56995e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 95.67 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.23 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.04253 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2308 -10.015173 -10.015173 107.62983 27.194324 38.366276 257.3289 -10.015173 0 2309 -10.015173 -10.015173 107.62983 27.194324 38.366276 257.3289 -10.015173 0 Loop time of 1.60724 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 = -10.0151733035 -10.0151733035 -10.0151733035 Force two-norm initial, final = 0.698323 0.698323 Force max component initial, final = 0.675534 0.675534 Final line search alpha, max atom move = 1.41173e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5381 | 1.5381 | 1.5381 | 0.0 | 95.70 Neigh | 0.044517 | 0.044517 | 0.044517 | 0.0 | 2.77 Comm | 0.0025587 | 0.0025587 | 0.0025587 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02202 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2309 -10.012094 -10.012094 113.80178 25.187511 38.567197 277.65063 -10.012094 0 2310 -10.012094 -10.012094 113.80178 25.187511 38.567197 277.65063 -10.012094 0 Loop time of 1.60286 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 = -10.0120939928 -10.0120939928 -10.0120939928 Force two-norm initial, final = 0.748838 0.748838 Force max component initial, final = 0.728882 0.728882 Final line search alpha, max atom move = 1.30841e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4931 | 1.4931 | 1.4931 | 0.0 | 93.15 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 2.78 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.04649 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310 -10.0101 -10.0101 117.81802 23.707617 38.738039 291.00841 -10.0101 0 2311 -10.0101 -10.0101 117.81802 23.707617 38.738039 291.00841 -10.0101 0 Loop time of 1.60399 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 = -10.0101003153 -10.0101003153 -10.0101003153 Force two-norm initial, final = 0.782329 0.782329 Force max component initial, final = 0.763948 0.763948 Final line search alpha, max atom move = 1.24835e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5511 | 1.5511 | 1.5511 | 0.0 | 96.70 Neigh | 0.0037248 | 0.0037248 | 0.0037248 | 0.0 | 0.23 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.02614 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2311 -10.009263 -10.009263 119.45893 23.142889 38.832371 296.40154 -10.009263 0 2312 -10.009263 -10.009263 119.45893 23.142889 38.832371 296.40154 -10.009263 0 Loop time of 1.59898 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 = -10.0092626321 -10.0092626321 -10.0092626321 Force two-norm initial, final = 0.795928 0.795928 Force max component initial, final = 0.778106 0.778106 Final line search alpha, max atom move = 1.22564e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5706 | 1.5706 | 1.5706 | 0.0 | 98.23 Neigh | 0.020034 | 0.020034 | 0.020034 | 0.0 | 1.25 Comm | 0.0024943 | 0.0024943 | 0.0024943 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.005784 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2312 -10.009759 -10.009759 118.52139 23.371187 38.806683 293.3863 -10.009759 0 2313 -10.009759 -10.009759 118.52139 23.371187 38.806683 293.3863 -10.009759 0 Loop time of 1.60314 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 = -10.0097586428 -10.0097586428 -10.0097586428 Force two-norm initial, final = 0.788312 0.788312 Force max component initial, final = 0.770191 0.770191 Final line search alpha, max atom move = 1.23823e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5706 | 1.5706 | 1.5706 | 0.0 | 97.97 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 1.50 Comm | 0.0025699 | 0.0025699 | 0.0025699 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.005812 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2313 -10.011419 -10.011419 115.17257 24.542499 38.753448 282.22178 -10.011419 0 2314 -10.011419 -10.011419 115.17257 24.542499 38.753448 282.22178 -10.011419 0 Loop time of 1.60383 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 = -10.0114185884 -10.0114185884 -10.0114185884 Force two-norm initial, final = 0.760287 0.760287 Force max component initial, final = 0.740882 0.740882 Final line search alpha, max atom move = 1.28722e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5306 | 1.5306 | 1.5306 | 0.0 | 95.44 Neigh | 0.044543 | 0.044543 | 0.044543 | 0.0 | 2.78 Comm | 0.0024676 | 0.0024676 | 0.0024676 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.02613 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 2314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2314 -10.014234 -10.014234 109.55855 26.38652 38.555222 263.73391 -10.014234 0 2315 -10.014234 -10.014234 109.55855 26.38652 38.555222 263.73391 -10.014234 0 Loop time of 1.59964 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 = -10.0142336892 -10.0142336892 -10.0142336892 Force two-norm initial, final = 0.714179 0.714179 Force max component initial, final = 0.692348 0.692348 Final line search alpha, max atom move = 1.37745e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5308 | 1.5308 | 1.5308 | 0.0 | 95.70 Neigh | 0.040334 | 0.040334 | 0.040334 | 0.0 | 2.52 Comm | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 2315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2315 -10.017922 -10.017922 102.12033 28.661034 38.364281 239.33569 -10.017922 0 2316 -10.017922 -10.017922 102.12033 28.661034 38.364281 239.33569 -10.017922 0 Loop time of 1.60167 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 = -10.017921631 -10.017921631 -10.017921631 Force two-norm initial, final = 0.654136 0.654136 Force max component initial, final = 0.628298 0.628298 Final line search alpha, max atom move = 1.51787e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4921 | 1.4921 | 1.4921 | 0.0 | 93.16 Neigh | 0.0036867 | 0.0036867 | 0.0036867 | 0.0 | 0.23 Comm | 0.04317 | 0.04317 | 0.04317 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.06262 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2316 -10.022408 -10.022408 93.20425 30.994539 38.060365 210.55785 -10.022408 0 2317 -10.022408 -10.022408 93.20425 30.994539 38.060365 210.55785 -10.022408 0 Loop time of 1.51236 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 = -10.0224075721 -10.0224075721 -10.0224075721 Force two-norm initial, final = 0.584689 0.584689 Force max component initial, final = 0.552751 0.552751 Final line search alpha, max atom move = 3.45064e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 98.16 Neigh | 0.0036392 | 0.0036392 | 0.0036392 | 0.0 | 0.24 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.005471 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2317 -10.027157 -10.027157 83.542322 33.221219 37.806701 179.59905 -10.027157 0 2318 -10.027157 -10.027157 83.542322 33.221219 37.806701 179.59905 -10.027157 0 Loop time of 1.53271 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 = -10.0271568923 -10.0271568923 -10.0271568923 Force two-norm initial, final = 0.512437 0.512437 Force max component initial, final = 0.471479 0.471479 Final line search alpha, max atom move = 4.04546e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 95.24 Neigh | 0.003706 | 0.003706 | 0.003706 | 0.0 | 0.24 Comm | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.06676 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68438 ave 68438 max 68438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68438 Ave neighs/atom = 589.983 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 : 2318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2318 -10.032033 -10.032033 73.570445 35.038633 37.575249 148.09745 -10.032033 0 2319 -10.032033 -10.032033 73.570445 35.038633 37.575249 148.09745 -10.032033 0 Loop time of 1.52931 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 = -10.0320327673 -10.0320327673 -10.0320327673 Force two-norm initial, final = 0.442639 0.442639 Force max component initial, final = 0.388782 0.388782 Final line search alpha, max atom move = 4.90596e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4402 | 1.4402 | 1.4402 | 0.0 | 94.18 Neigh | 0.040327 | 0.040327 | 0.040327 | 0.0 | 2.64 Comm | 0.0024183 | 0.0024183 | 0.0024183 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9214 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 2319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2319 -10.036884 -10.036884 63.717044 36.20995 37.331642 117.60954 -10.036884 0 2320 -10.036884 -10.036884 63.717044 36.20995 37.331642 117.60954 -10.036884 0 Loop time of 1.51191 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 = -10.0368835593 -10.0368835593 -10.0368835593 Force two-norm initial, final = 0.380396 0.380396 Force max component initial, final = 0.308746 0.308746 Final line search alpha, max atom move = 6.17773e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 95.45 Neigh | 0.0036528 | 0.0036528 | 0.0036528 | 0.0 | 0.24 Comm | 0.059543 | 0.059543 | 0.059543 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.005475 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2320 -10.041221 -10.041221 54.627609 36.875785 37.255621 89.751422 -10.041221 0 2321 -10.041221 -10.041221 54.627609 36.875785 37.255621 89.751422 -10.041221 0 Loop time of 1.52508 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 = -10.041221459 -10.041221459 -10.041221459 Force two-norm initial, final = 0.330861 0.330861 Force max component initial, final = 0.235613 0.235613 Final line search alpha, max atom move = 8.09525e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.76 Neigh | 0.003732 | 0.003732 | 0.003732 | 0.0 | 0.24 Comm | 0.039136 | 0.039136 | 0.039136 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.02168 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2321 -10.045145 -10.045145 46.448585 36.729832 37.328719 65.287204 -10.045145 0 2322 -10.045145 -10.045145 46.448585 36.729832 37.328719 65.287204 -10.045145 0 Loop time of 1.53318 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 = -10.0451446178 -10.0451446178 -10.0451446178 Force two-norm initial, final = 0.295669 0.295669 Force max component initial, final = 0.17139 0.17139 Final line search alpha, max atom move = 1.11287e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 95.26 Neigh | 0.044397 | 0.044397 | 0.044397 | 0.0 | 2.90 Comm | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322 -10.048391 -10.048391 39.540872 36.204505 37.552664 44.865447 -10.048391 0 2323 -10.048391 -10.048391 39.540872 36.204505 37.552664 44.865447 -10.048391 0 Loop time of 1.5087 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 = -10.048391188 -10.048391188 -10.048391188 Force two-norm initial, final = 0.274734 0.274734 Force max component initial, final = 0.11778 0.11778 Final line search alpha, max atom move = 1.61942e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 96.55 Neigh | 0.0036268 | 0.0036268 | 0.0036268 | 0.0 | 0.24 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2323 -10.050927 -10.050927 34.030357 35.330632 37.979226 28.781211 -10.050927 0 2324 -10.050927 -10.050927 34.030357 35.330632 37.979226 28.781211 -10.050927 0 Loop time of 1.60602 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 = -10.0509274481 -10.0509274481 -10.0509274481 Force two-norm initial, final = 0.26496 0.26496 Force max component initial, final = 0.0997022 0.0997022 Final line search alpha, max atom move = 9.56523e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.537 | 1.537 | 1.537 | 0.0 | 95.71 Neigh | 0.04442 | 0.04442 | 0.04442 | 0.0 | 2.77 Comm | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02198 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 2324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2324 -10.052744 -10.052744 29.965707 34.175904 38.630866 17.090351 -10.052744 0 2325 -10.052744 -10.052744 29.965707 34.175904 38.630866 17.090351 -10.052744 0 Loop time of 1.56261 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 = -10.0527443039 -10.0527443039 -10.0527443039 Force two-norm initial, final = 0.262034 0.262034 Force max component initial, final = 0.101413 0.101413 Final line search alpha, max atom move = 9.40388e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5547 | 1.5547 | 1.5547 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021784 | 0.0021784 | 0.0021784 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.005629 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2325 -10.054069 -10.054069 27.162768 32.786993 39.402999 9.2983114 -10.054069 0 2326 -10.054069 -10.054069 27.162768 32.786993 39.402999 9.2983114 -10.054069 0 Loop time of 1.57958 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 = -10.0540688425 -10.0540688425 -10.0540688425 Force two-norm initial, final = 0.261939 0.261939 Force max component initial, final = 0.10344 0.10344 Final line search alpha, max atom move = 9.21961e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5104 | 1.5104 | 1.5104 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042959 | 0.042959 | 0.042959 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.02611 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2326 -10.054683 -10.054683 25.730686 31.363598 40.462244 5.3662173 -10.054683 0 2327 -10.054683 -10.054683 25.730686 31.363598 40.462244 5.3662173 -10.054683 0 Loop time of 1.48873 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 = -10.054682976 -10.054682976 -10.054682976 Force two-norm initial, final = 0.262704 0.262704 Force max component initial, final = 0.106221 0.106221 Final line search alpha, max atom move = 1.79565e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4649 | 1.4649 | 1.4649 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018433 | 0.018433 | 0.018433 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.005389 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2327 -10.054767 -10.054767 25.437129 30.081849 41.752257 4.4772812 -10.054767 0 2328 -10.054767 -10.054767 25.437129 30.081849 41.752257 4.4772812 -10.054767 0 Loop time of 1.50473 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 = -10.0547670033 -10.0547670033 -10.0547670033 Force two-norm initial, final = 0.26329 0.26329 Force max component initial, final = 0.109607 0.109607 Final line search alpha, max atom move = 1.74017e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022118 | 0.0022118 | 0.0022118 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2328 -10.055097 -10.055097 24.630367 29.966689 41.670011 2.2544008 -10.055097 0 2329 -10.055097 -10.055097 24.630367 29.966689 41.670011 2.2544008 -10.055097 0 Loop time of 1.48671 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 = -10.0550974898 -10.0550974898 -10.0550974898 Force two-norm initial, final = 0.263833 0.263833 Force max component initial, final = 0.109391 0.109391 Final line search alpha, max atom move = 1.7436e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2329 -10.054943 -10.054943 24.967565 28.525677 43.145963 3.2310532 -10.054943 0 2330 -10.054943 -10.054943 24.967565 28.525677 43.145963 3.2310532 -10.054943 0 Loop time of 1.50805 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 = -10.0549427744 -10.0549427744 -10.0549427744 Force two-norm initial, final = 0.264044 0.264044 Force max component initial, final = 0.113266 0.113266 Final line search alpha, max atom move = 1.68396e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04296 | 0.04296 | 0.04296 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.02189 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2330 -10.054493 -10.054493 25.999651 27.145082 44.716643 6.1372258 -10.054493 0 2331 -10.054493 -10.054493 25.999651 27.145082 44.716643 6.1372258 -10.054493 0 Loop time of 1.50894 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 = -10.0544929149 -10.0544929149 -10.0544929149 Force two-norm initial, final = 0.264035 0.264035 Force max component initial, final = 0.117389 0.117389 Final line search alpha, max atom move = 1.62481e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022608 | 0.022608 | 0.022608 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.08733 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2331 -10.053895 -10.053895 27.458292 25.875673 46.303093 10.19611 -10.053895 0 2332 -10.053895 -10.053895 27.458292 25.875673 46.303093 10.19611 -10.053895 0 Loop time of 1.5246 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 = -10.0538950074 -10.0538950074 -10.0538950074 Force two-norm initial, final = 0.264255 0.264255 Force max component initial, final = 0.121554 0.121554 Final line search alpha, max atom move = 1.56914e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4556 | 1.4556 | 1.4556 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.04638 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2332 -10.053078 -10.053078 29.238081 24.815115 47.861328 15.0378 -10.053078 0 2333 -10.053078 -10.053078 29.238081 24.815115 47.861328 15.0378 -10.053078 0 Loop time of 1.4832 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 = -10.0530783429 -10.0530783429 -10.0530783429 Force two-norm initial, final = 0.265186 0.265186 Force max component initial, final = 0.125644 0.125644 Final line search alpha, max atom move = 1.51805e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020697 | 0.0020697 | 0.0020697 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Other | | 0.06634 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2333 -10.052402 -10.052402 30.912552 23.830006 49.167632 19.740019 -10.052402 0 2334 -10.052402 -10.052402 30.912552 23.830006 49.167632 19.740019 -10.052402 0 Loop time of 1.4876 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 = -10.0524017274 -10.0524017274 -10.0524017274 Force two-norm initial, final = 0.266501 0.266501 Force max component initial, final = 0.129074 0.129074 Final line search alpha, max atom move = 1.47772e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4231 | 1.4231 | 1.4231 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022477 | 0.022477 | 0.022477 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.04202 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2334 -10.051739 -10.051739 32.439512 23.07486 50.330379 23.913298 -10.051739 0 2335 -10.051739 -10.051739 32.439512 23.07486 50.330379 23.913298 -10.051739 0 Loop time of 1.48998 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 = -10.0517394853 -10.0517394853 -10.0517394853 Force two-norm initial, final = 0.268308 0.268308 Force max component initial, final = 0.132126 0.132126 Final line search alpha, max atom move = 1.44358e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4457 | 1.4457 | 1.4457 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2335 -10.051284 -10.051284 33.557997 22.495753 51.232346 26.945893 -10.051284 0 2336 -10.051284 -10.051284 33.557997 22.495753 51.232346 26.945893 -10.051284 0 Loop time of 1.50958 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 = -10.0512843598 -10.0512843598 -10.0512843598 Force two-norm initial, final = 0.269947 0.269947 Force max component initial, final = 0.134494 0.134494 Final line search alpha, max atom move = 1.41817e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5018 | 1.5018 | 1.5018 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021696 | 0.0021696 | 0.0021696 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.005527 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2336 -10.051011 -10.051011 34.204752 22.254942 51.647983 28.711332 -10.051011 0 2337 -10.051011 -10.051011 34.204752 22.254942 51.647983 28.711332 -10.051011 0 Loop time of 1.50858 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 = -10.0510105391 -10.0510105391 -10.0510105391 Force two-norm initial, final = 0.27095 0.27095 Force max component initial, final = 0.135585 0.135585 Final line search alpha, max atom move = 1.40675e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021765 | 0.0021765 | 0.0021765 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.005481 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2337 -10.050989 -10.050989 34.279257 22.194594 51.708357 28.93482 -10.050989 0 2338 -10.050989 -10.050989 34.279257 22.194594 51.708357 28.93482 -10.050989 0 Loop time of 1.50982 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 = -10.0509894817 -10.0509894817 -10.0509894817 Force two-norm initial, final = 0.271073 0.271073 Force max component initial, final = 0.135744 0.135744 Final line search alpha, max atom move = 1.40511e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018417 | 0.018417 | 0.018417 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.005398 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2338 -10.051246 -10.051246 33.756172 22.399613 51.330401 27.538502 -10.051246 0 2339 -10.051246 -10.051246 33.756172 22.399613 51.330401 27.538502 -10.051246 0 Loop time of 1.51123 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 = -10.0512464968 -10.0512464968 -10.0512464968 Force two-norm initial, final = 0.270183 0.270183 Force max component initial, final = 0.134751 0.134751 Final line search alpha, max atom move = 1.41546e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4629 | 1.4629 | 1.4629 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2339 -10.0517 -10.0517 32.731903 22.893287 50.557235 24.745187 -10.0517 0 2340 -10.0517 -10.0517 32.731903 22.893287 50.557235 24.745187 -10.0517 0 Loop time of 1.50967 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 = -10.0517001749 -10.0517001749 -10.0517001749 Force two-norm initial, final = 0.268622 0.268622 Force max component initial, final = 0.132722 0.132722 Final line search alpha, max atom move = 1.4371e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.00541 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 2340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2340 -10.052478 -10.052478 31.18183 23.424126 49.454342 20.667021 -10.052478 0 2341 -10.052478 -10.052478 31.18183 23.424126 49.454342 20.667021 -10.052478 0 Loop time of 1.5097 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 = -10.0524779366 -10.0524779366 -10.0524779366 Force two-norm initial, final = 0.266609 0.266609 Force max component initial, final = 0.129826 0.129826 Final line search alpha, max atom move = 1.46915e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4856 | 1.4856 | 1.4856 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018508 | 0.018508 | 0.018508 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Other | | 0.005522 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2341 -10.053276 -10.053276 29.443033 24.227037 48.112037 15.990024 -10.053276 0 2342 -10.053276 -10.053276 29.443033 24.227037 48.112037 15.990024 -10.053276 0 Loop time of 1.51018 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 = -10.0532758473 -10.0532758473 -10.0532758473 Force two-norm initial, final = 0.264962 0.264962 Force max component initial, final = 0.126303 0.126303 Final line search alpha, max atom move = 1.51014e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.0218 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 2342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2342 -10.054105 -10.054105 27.638796 25.247846 46.598003 11.070538 -10.054105 0 2343 -10.054105 -10.054105 27.638796 25.247846 46.598003 11.070538 -10.054105 0 Loop time of 1.5265 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 = -10.0541049606 -10.0541049606 -10.0541049606 Force two-norm initial, final = 0.263905 0.263905 Force max component initial, final = 0.122328 0.122328 Final line search alpha, max atom move = 1.55921e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4578 | 1.4578 | 1.4578 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.06659 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2343 -10.054765 -10.054765 26.071366 26.475541 45.003495 6.7350616 -10.054765 0 2344 -10.054765 -10.054765 26.071366 26.475541 45.003495 6.7350616 -10.054765 0 Loop time of 1.48891 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 = -10.0547648195 -10.0547648195 -10.0547648195 Force two-norm initial, final = 0.263564 0.263564 Force max component initial, final = 0.118142 0.118142 Final line search alpha, max atom move = 1.61445e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2344 -10.055309 -10.055309 24.858559 27.808862 43.406283 3.3605332 -10.055309 0 2345 -10.055309 -10.055309 24.858559 27.808862 43.406283 3.3605332 -10.055309 0 Loop time of 1.48976 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 = -10.0553086992 -10.0553086992 -10.0553086992 Force two-norm initial, final = 0.263557 0.263557 Force max component initial, final = 0.113949 0.113949 Final line search alpha, max atom move = 1.67386e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020792 | 0.0020792 | 0.0020792 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.005389 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2345 -10.055647 -10.055647 24.226568 29.183551 41.831926 1.6642266 -10.055647 0 2346 -10.055647 -10.055647 24.226568 29.183551 41.831926 1.6642266 -10.055647 0 Loop time of 1.51429 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 = -10.0556472221 -10.0556472221 -10.0556472221 Force two-norm initial, final = 0.263369 0.263369 Force max component initial, final = 0.109816 0.109816 Final line search alpha, max atom move = 1.73686e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4903 | 1.4903 | 1.4903 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.005491 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2346 -10.055539 -10.055539 24.507891 30.617376 40.457255 2.4490413 -10.055539 0 2347 -10.055539 -10.055539 24.507891 30.617376 40.457255 2.4490413 -10.055539 0 Loop time of 1.51008 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 = -10.0555392785 -10.0555392785 -10.0555392785 Force two-norm initial, final = 0.262744 0.262744 Force max component initial, final = 0.106207 0.106207 Final line search alpha, max atom move = 1.79587e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2347 -10.054886 -10.054886 25.908664 32.212958 39.310509 6.2025264 -10.054886 0 2348 -10.054886 -10.054886 25.908664 32.212958 39.310509 6.2025264 -10.054886 0 Loop time of 1.58543 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 = -10.0548859994 -10.0548859994 -10.0548859994 Force two-norm initial, final = 0.261763 0.261763 Force max component initial, final = 0.103197 0.103197 Final line search alpha, max atom move = 9.2413e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.08736 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2348 -10.053702 -10.053702 28.522325 33.677989 38.332863 13.556122 -10.053702 0 2349 -10.053702 -10.053702 28.522325 33.677989 38.332863 13.556122 -10.053702 0 Loop time of 1.58339 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 = -10.0537016085 -10.0537016085 -10.0537016085 Force two-norm initial, final = 0.261039 0.261039 Force max component initial, final = 0.100631 0.100631 Final line search alpha, max atom move = 9.47699e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022726 | 0.0022726 | 0.0022726 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Other | | 0.04656 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2349 -10.051858 -10.051858 32.515843 35.026049 37.610238 24.911241 -10.051858 0 2350 -10.051858 -10.051858 32.515843 35.026049 37.610238 24.911241 -10.051858 0 Loop time of 1.60441 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 = -10.0518578555 -10.0518578555 -10.0518578555 Force two-norm initial, final = 0.262906 0.262906 Force max component initial, final = 0.0987335 0.0987335 Final line search alpha, max atom move = 9.65908e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5721 | 1.5721 | 1.5721 | 0.0 | 97.98 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.23 Comm | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2350 -10.049298 -10.049298 37.958555 36.186052 37.112731 40.576883 -10.049298 0 2351 -10.049298 -10.049298 37.958555 36.186052 37.112731 40.576883 -10.049298 0 Loop time of 1.60491 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 = -10.0492978251 -10.0492978251 -10.0492978251 Force two-norm initial, final = 0.271042 0.271042 Force max component initial, final = 0.106521 0.106521 Final line search alpha, max atom move = 8.95288e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5356 | 1.5356 | 1.5356 | 0.0 | 95.68 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.23 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.04261 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2351 -10.046072 -10.046072 44.786526 36.900582 36.802848 60.656148 -10.046072 0 2352 -10.046072 -10.046072 44.786526 36.900582 36.802848 60.656148 -10.046072 0 Loop time of 1.52959 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 = -10.0460724673 -10.0460724673 -10.0460724673 Force two-norm initial, final = 0.289811 0.289811 Force max component initial, final = 0.159233 0.159233 Final line search alpha, max atom move = 1.19783e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4161 | 1.4161 | 1.4161 | 0.0 | 92.58 Neigh | 0.044479 | 0.044479 | 0.044479 | 0.0 | 2.91 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2352 -10.042182 -10.042182 52.916766 37.162978 36.643455 84.943865 -10.042182 0 2353 -10.042182 -10.042182 52.916766 37.162978 36.643455 84.943865 -10.042182 0 Loop time of 1.52724 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 = -10.0421820383 -10.0421820383 -10.0421820383 Force two-norm initial, final = 0.3229 0.3229 Force max component initial, final = 0.222993 0.222993 Final line search alpha, max atom move = 8.55342e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 94.15 Neigh | 0.040548 | 0.040548 | 0.040548 | 0.0 | 2.65 Comm | 0.022844 | 0.022844 | 0.022844 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68454 ave 68454 max 68454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68454 Ave neighs/atom = 590.121 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 : 2353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2353 -10.037777 -10.037777 62.089952 36.786738 36.623631 112.85949 -10.037777 0 2354 -10.037777 -10.037777 62.089952 36.786738 36.623631 112.85949 -10.037777 0 Loop time of 1.52727 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 = -10.0377771158 -10.0377771158 -10.0377771158 Force two-norm initial, final = 0.371156 0.371156 Force max component initial, final = 0.296276 0.296276 Final line search alpha, max atom move = 6.43774e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4954 | 1.4954 | 1.4954 | 0.0 | 97.91 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.24 Comm | 0.0023475 | 0.0023475 | 0.0023475 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2354 -10.0329 -10.0329 72.066939 35.815043 36.702437 143.68334 -10.0329 0 2355 -10.0329 -10.0329 72.066939 35.815043 36.702437 143.68334 -10.0329 0 Loop time of 1.50425 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 = -10.0329003098 -10.0329003098 -10.0329003098 Force two-norm initial, final = 0.433038 0.433038 Force max component initial, final = 0.377194 0.377194 Final line search alpha, max atom move = 5.05668e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 96.53 Neigh | 0.0037329 | 0.0037329 | 0.0037329 | 0.0 | 0.25 Comm | 0.043011 | 0.043011 | 0.043011 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.00 Other | | 0.005398 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68502 ave 68502 max 68502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68502 Ave neighs/atom = 590.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2355 -10.027812 -10.027812 82.386081 34.148037 36.878 176.13221 -10.027812 0 2356 -10.027812 -10.027812 82.386081 34.148037 36.878 176.13221 -10.027812 0 Loop time of 1.52828 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 = -10.0278116349 -10.0278116349 -10.0278116349 Force two-norm initial, final = 0.504396 0.504396 Force max component initial, final = 0.462378 0.462378 Final line search alpha, max atom move = 4.12508e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4555 | 1.4555 | 1.4555 | 0.0 | 95.24 Neigh | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.24 Comm | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.06661 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2356 -10.022795 -10.022795 92.522414 32.034227 37.049965 208.48305 -10.022795 0 2357 -10.022795 -10.022795 92.522414 32.034227 37.049965 208.48305 -10.022795 0 Loop time of 1.53432 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 = -10.0227949827 -10.0227949827 -10.0227949827 Force two-norm initial, final = 0.579638 0.579638 Force max component initial, final = 0.547305 0.547305 Final line search alpha, max atom move = 3.48498e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 97.90 Neigh | 0.0037701 | 0.0037701 | 0.0037701 | 0.0 | 0.25 Comm | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2357 -10.018028 -10.018028 102.00547 29.690947 37.256389 239.06908 -10.018028 0 2358 -10.018028 -10.018028 102.00547 29.690947 37.256389 239.06908 -10.018028 0 Loop time of 1.60351 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 = -10.018028024 -10.018028024 -10.018028024 Force two-norm initial, final = 0.653349 0.653349 Force max component initial, final = 0.627598 0.627598 Final line search alpha, max atom move = 1.51956e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 91.89 Neigh | 0.044497 | 0.044497 | 0.044497 | 0.0 | 2.77 Comm | 0.0024648 | 0.0024648 | 0.0024648 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.08309 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2358 -10.013879 -10.013879 110.21807 27.356536 37.478613 265.81905 -10.013879 0 2359 -10.013879 -10.013879 110.21807 27.356536 37.478613 265.81905 -10.013879 0 Loop time of 1.60514 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 = -10.0138789372 -10.0138789372 -10.0138789372 Force two-norm initial, final = 0.719257 0.719257 Force max component initial, final = 0.697822 0.697822 Final line search alpha, max atom move = 1.36664e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5564 | 1.5564 | 1.5564 | 0.0 | 96.96 Neigh | 0.0036802 | 0.0036802 | 0.0036802 | 0.0 | 0.23 Comm | 0.0025251 | 0.0025251 | 0.0025251 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.04248 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2359 -10.010696 -10.010696 116.58498 25.291383 37.617774 286.84578 -10.010696 0 2360 -10.010696 -10.010696 116.58498 25.291383 37.617774 286.84578 -10.010696 0 Loop time of 1.60445 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 = -10.0106964613 -10.0106964613 -10.0106964613 Force two-norm initial, final = 0.771753 0.771753 Force max component initial, final = 0.753021 0.753021 Final line search alpha, max atom move = 1.26646e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 96.96 Neigh | 0.040407 | 0.040407 | 0.040407 | 0.0 | 2.52 Comm | 0.0024929 | 0.0024929 | 0.0024929 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.00578 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2360 -10.008708 -10.008708 120.67995 23.704559 37.696561 300.63872 -10.008708 0 2361 -10.008708 -10.008708 120.67995 23.704559 37.696561 300.63872 -10.008708 0 Loop time of 1.61954 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 = -10.0087078962 -10.0087078962 -10.0087078962 Force two-norm initial, final = 0.806438 0.806438 Force max component initial, final = 0.78923 0.78923 Final line search alpha, max atom move = 1.20836e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 95.73 Neigh | 0.019941 | 0.019941 | 0.019941 | 0.0 | 1.23 Comm | 0.022956 | 0.022956 | 0.022956 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02616 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2361 -10.007811 -10.007811 122.40995 23.151467 37.76726 306.31112 -10.007811 0 2362 -10.007811 -10.007811 122.40995 23.151467 37.76726 306.31112 -10.007811 0 Loop time of 1.59845 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 = -10.0078109543 -10.0078109543 -10.0078109543 Force two-norm initial, final = 0.820799 0.820799 Force max component initial, final = 0.804121 0.804121 Final line search alpha, max atom move = 1.18598e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5293 | 1.5293 | 1.5293 | 0.0 | 95.67 Neigh | 0.0036809 | 0.0036809 | 0.0036809 | 0.0 | 0.23 Comm | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.0629 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2362 -10.008247 -10.008247 121.5209 23.414567 37.808892 303.33924 -10.008247 0 2363 -10.008247 -10.008247 121.5209 23.414567 37.808892 303.33924 -10.008247 0 Loop time of 1.6031 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 = -10.0082466122 -10.0082466122 -10.0082466122 Force two-norm initial, final = 0.813291 0.813291 Force max component initial, final = 0.796319 0.796319 Final line search alpha, max atom move = 1.1976e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 96.70 Neigh | 0.044618 | 0.044618 | 0.044618 | 0.0 | 2.78 Comm | 0.0024836 | 0.0024836 | 0.0024836 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.0057 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2363 -10.009964 -10.009964 118.08921 24.592994 37.767144 291.90748 -10.009964 0 2364 -10.009964 -10.009964 118.08921 24.592994 37.767144 291.90748 -10.009964 0 Loop time of 1.60334 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 = -10.009963921 -10.009963921 -10.009963921 Force two-norm initial, final = 0.78447 0.78447 Force max component initial, final = 0.766309 0.766309 Final line search alpha, max atom move = 1.2445e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5506 | 1.5506 | 1.5506 | 0.0 | 96.71 Neigh | 0.024086 | 0.024086 | 0.024086 | 0.0 | 1.50 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.005736 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2364 -10.012793 -10.012793 112.38621 26.496627 37.711515 272.95048 -10.012793 0 2365 -10.012793 -10.012793 112.38621 26.496627 37.711515 272.95048 -10.012793 0 Loop time of 1.59846 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 = -10.0127925457 -10.0127925457 -10.0127925457 Force two-norm initial, final = 0.737019 0.737019 Force max component initial, final = 0.716543 0.716543 Final line search alpha, max atom move = 1.33094e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 92.87 Neigh | 0.04459 | 0.04459 | 0.04459 | 0.0 | 2.79 Comm | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.06688 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68422 ave 68422 max 68422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68422 Ave neighs/atom = 589.845 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 : 2365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2365 -10.016623 -10.016623 104.72583 28.813567 37.531949 247.83196 -10.016623 0 2366 -10.016623 -10.016623 104.72583 28.813567 37.531949 247.83196 -10.016623 0 Loop time of 1.59971 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 = -10.0166227573 -10.0166227573 -10.0166227573 Force two-norm initial, final = 0.674852 0.674852 Force max component initial, final = 0.650603 0.650603 Final line search alpha, max atom move = 1.46583e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 92.10 Neigh | 0.04041 | 0.04041 | 0.04041 | 0.0 | 2.53 Comm | 0.0025775 | 0.0025775 | 0.0025775 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.08328 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2366 -10.021156 -10.021156 95.630983 31.236329 37.355696 218.30092 -10.021156 0 2367 -10.021156 -10.021156 95.630983 31.236329 37.355696 218.30092 -10.021156 0 Loop time of 1.52973 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 = -10.0211556922 -10.0211556922 -10.0211556922 Force two-norm initial, final = 0.603157 0.603157 Force max component initial, final = 0.573078 0.573078 Final line search alpha, max atom move = 3.32825e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 95.25 Neigh | 0.003695 | 0.003695 | 0.003695 | 0.0 | 0.24 Comm | 0.022782 | 0.022782 | 0.022782 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.04609 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2367 -10.026067 -10.026067 85.679926 33.517218 37.174718 186.34784 -10.026067 0 2368 -10.026067 -10.026067 85.679926 33.517218 37.174718 186.34784 -10.026067 0 Loop time of 1.52766 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 = -10.026067478 -10.026067478 -10.026067478 Force two-norm initial, final = 0.527924 0.527924 Force max component initial, final = 0.489196 0.489196 Final line search alpha, max atom move = 3.89895e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 95.22 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.25 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2368 -10.031174 -10.031174 75.351603 35.32602 37.018765 153.71002 -10.031174 0 2369 -10.031174 -10.031174 75.351603 35.32602 37.018765 153.71002 -10.031174 0 Loop time of 1.51181 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 = -10.0311737279 -10.0311737279 -10.0311737279 Force two-norm initial, final = 0.45469 0.45469 Force max component initial, final = 0.403516 0.403516 Final line search alpha, max atom move = 4.72682e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 95.46 Neigh | 0.040469 | 0.040469 | 0.040469 | 0.0 | 2.68 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.005357 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9214 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2369 -10.036061 -10.036061 65.279781 36.590073 36.922146 122.32712 -10.036061 0 2370 -10.036061 -10.036061 65.279781 36.590073 36.922146 122.32712 -10.036061 0 Loop time of 1.52879 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 = -10.0360613937 -10.0360613937 -10.0360613937 Force two-norm initial, final = 0.389636 0.389636 Force max component initial, final = 0.32113 0.32113 Final line search alpha, max atom move = 5.93949e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 93.90 Neigh | 0.044576 | 0.044576 | 0.044576 | 0.0 | 2.92 Comm | 0.0023782 | 0.0023782 | 0.0023782 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.0462 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2370 -10.040614 -10.040614 55.832546 37.135207 36.931384 93.431048 -10.040614 0 2371 -10.040614 -10.040614 55.832546 37.135207 36.931384 93.431048 -10.040614 0 Loop time of 1.50883 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 = -10.0406135564 -10.0406135564 -10.0406135564 Force two-norm initial, final = 0.336899 0.336899 Force max component initial, final = 0.245273 0.245273 Final line search alpha, max atom move = 7.77643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 99.23 Neigh | 0.003736 | 0.003736 | 0.003736 | 0.0 | 0.25 Comm | 0.0023806 | 0.0023806 | 0.0023806 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.005484 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2371 -10.044707 -10.044707 47.329087 36.979435 37.045308 67.962517 -10.044707 0 2372 -10.044707 -10.044707 47.329087 36.979435 37.045308 67.962517 -10.044707 0 Loop time of 1.51251 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 = -10.0447065852 -10.0447065852 -10.0447065852 Force two-norm initial, final = 0.298989 0.298989 Force max component initial, final = 0.178414 0.178414 Final line search alpha, max atom move = 1.06906e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.501 | 1.501 | 1.501 | 0.0 | 99.24 Neigh | 0.0036788 | 0.0036788 | 0.0036788 | 0.0 | 0.24 Comm | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.005412 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68486 ave 68486 max 68486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68486 Ave neighs/atom = 590.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2372 -10.048097 -10.048097 40.118539 36.400982 37.298904 46.655732 -10.048097 0 2373 -10.048097 -10.048097 40.118539 36.400982 37.298904 46.655732 -10.048097 0 Loop time of 1.53282 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 = -10.0480973104 -10.0480973104 -10.0480973104 Force two-norm initial, final = 0.276132 0.276132 Force max component initial, final = 0.12248 0.12248 Final line search alpha, max atom move = 1.55728e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4191 | 1.4191 | 1.4191 | 0.0 | 92.58 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 2.90 Comm | 0.0024455 | 0.0024455 | 0.0024455 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.0667 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 2373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2373 -10.050771 -10.050771 34.313788 35.459412 37.774503 29.70745 -10.050771 0 2374 -10.050771 -10.050771 34.313788 35.459412 37.774503 29.70745 -10.050771 0 Loop time of 1.60274 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 = -10.0507708137 -10.0507708137 -10.0507708137 Force two-norm initial, final = 0.265255 0.265255 Force max component initial, final = 0.0991647 0.0991647 Final line search alpha, max atom move = 9.61707e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5095 | 1.5095 | 1.5095 | 0.0 | 94.18 Neigh | 0.044301 | 0.044301 | 0.044301 | 0.0 | 2.76 Comm | 0.0024452 | 0.0024452 | 0.0024452 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.04642 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 2374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2374 -10.052779 -10.052779 29.917614 34.222464 38.440763 17.089614 -10.052779 0 2375 -10.052779 -10.052779 29.917614 34.222464 38.440763 17.089614 -10.052779 0 Loop time of 1.5799 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 = -10.0527789182 -10.0527789182 -10.0527789182 Force two-norm initial, final = 0.261864 0.261864 Force max component initial, final = 0.100914 0.100914 Final line search alpha, max atom move = 9.45039e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4698 | 1.4698 | 1.4698 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022561 | 0.022561 | 0.022561 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.08746 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2375 -10.054152 -10.054152 26.895572 32.770716 39.339648 8.5763508 -10.054152 0 2376 -10.054152 -10.054152 26.895572 32.770716 39.339648 8.5763508 -10.054152 0 Loop time of 1.57957 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 = -10.0541523453 -10.0541523453 -10.0541523453 Force two-norm initial, final = 0.261983 0.261983 Force max component initial, final = 0.103274 0.103274 Final line search alpha, max atom move = 9.23445e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5183 | 1.5183 | 1.5183 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022738 | 0.0022738 | 0.0022738 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.05894 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2376 -10.054891 -10.054891 25.191136 31.317471 40.387837 3.8681013 -10.054891 0 2377 -10.054891 -10.054891 25.191136 31.317471 40.387837 3.8681013 -10.054891 0 Loop time of 1.50906 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 = -10.0548907174 -10.0548907174 -10.0548907174 Force two-norm initial, final = 0.263014 0.263014 Force max component initial, final = 0.106025 0.106025 Final line search alpha, max atom move = 1.79896e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.005414 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2377 -10.055097 -10.055097 24.631439 29.982741 41.654791 2.256786 -10.055097 0 2378 -10.055097 -10.055097 24.631439 29.982741 41.654791 2.256786 -10.055097 0 Loop time of 1.50958 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 = -10.0550970618 -10.0550970618 -10.0550970618 Force two-norm initial, final = 0.263828 0.263828 Force max component initial, final = 0.109351 0.109351 Final line search alpha, max atom move = 1.74424e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022629 | 0.022629 | 0.022629 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2378 -10.055321 -10.055321 24.063108 29.915476 41.625747 0.64810053 -10.055321 0 2379 -10.055321 -10.055321 24.063108 29.915476 41.625747 0.64810053 -10.055321 0 Loop time of 1.50911 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 = -10.0553208459 -10.0553208459 -10.0553208459 Force two-norm initial, final = 0.264338 0.264338 Force max component initial, final = 0.109275 0.109275 Final line search alpha, max atom move = 1.74546e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.04198 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2379 -10.055293 -10.055293 24.18121 28.425078 43.057838 1.0607137 -10.055293 0 2380 -10.055293 -10.055293 24.18121 28.425078 43.057838 1.0607137 -10.055293 0 Loop time of 1.4884 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 = -10.0552934436 -10.0552934436 -10.0552934436 Force two-norm initial, final = 0.264622 0.264622 Force max component initial, final = 0.113034 0.113034 Final line search alpha, max atom move = 1.68741e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4439 | 1.4439 | 1.4439 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.0218 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2380 -10.054929 -10.054929 25.032557 27.036822 44.627542 3.4333066 -10.054929 0 2381 -10.054929 -10.054929 25.032557 27.036822 44.627542 3.4333066 -10.054929 0 Loop time of 1.48851 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 = -10.0549291089 -10.0549291089 -10.0549291089 Force two-norm initial, final = 0.264598 0.264598 Force max component initial, final = 0.117155 0.117155 Final line search alpha, max atom move = 1.62805e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4239 | 1.4239 | 1.4239 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.04206 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2381 -10.054412 -10.054412 26.322896 25.772876 46.21105 6.9847629 -10.054412 0 2382 -10.054412 -10.054412 26.322896 25.772876 46.21105 6.9847629 -10.054412 0 Loop time of 1.50396 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 = -10.0544118895 -10.0544118895 -10.0544118895 Force two-norm initial, final = 0.264623 0.264623 Force max component initial, final = 0.121312 0.121312 Final line search alpha, max atom move = 1.57227e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4556 | 1.4556 | 1.4556 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002171 | 0.002171 | 0.002171 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.04608 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2382 -10.053709 -10.053709 27.920564 24.693328 47.723584 11.344778 -10.053709 0 2383 -10.053709 -10.053709 27.920564 24.693328 47.723584 11.344778 -10.053709 0 Loop time of 1.50919 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 = -10.0537091134 -10.0537091134 -10.0537091134 Force two-norm initial, final = 0.2651 0.2651 Force max component initial, final = 0.125283 0.125283 Final line search alpha, max atom move = 1.52243e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.06685 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2383 -10.053058 -10.053058 29.494865 23.764895 49.118586 15.601113 -10.053058 0 2384 -10.053058 -10.053058 29.494865 23.764895 49.118586 15.601113 -10.053058 0 Loop time of 1.50864 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 = -10.0530577717 -10.0530577717 -10.0530577717 Force two-norm initial, final = 0.266067 0.266067 Force max component initial, final = 0.128945 0.128945 Final line search alpha, max atom move = 1.4792e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4644 | 1.4644 | 1.4644 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.005502 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2384 -10.052467 -10.052467 30.904098 23.021624 50.201854 19.488817 -10.052467 0 2385 -10.052467 -10.052467 30.904098 23.021624 50.201854 19.488817 -10.052467 0 Loop time of 1.50909 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 = -10.052466662 -10.052466662 -10.052466662 Force two-norm initial, final = 0.267295 0.267295 Force max component initial, final = 0.131789 0.131789 Final line search alpha, max atom move = 1.44728e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021124 | 0.0021124 | 0.0021124 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2385 -10.052068 -10.052068 31.936061 22.458257 51.060777 22.28915 -10.052068 0 2386 -10.052068 -10.052068 31.936061 22.458257 51.060777 22.28915 -10.052068 0 Loop time of 1.48719 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 = -10.0520678446 -10.0520678446 -10.0520678446 Force two-norm initial, final = 0.268484 0.268484 Force max component initial, final = 0.134044 0.134044 Final line search alpha, max atom move = 1.42293e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4429 | 1.4429 | 1.4429 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2386 -10.051812 -10.051812 32.547201 22.16992 51.521821 23.949861 -10.051812 0 2387 -10.051812 -10.051812 32.547201 22.16992 51.521821 23.949861 -10.051812 0 Loop time of 1.50955 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 = -10.0518120284 -10.0518120284 -10.0518120284 Force two-norm initial, final = 0.269287 0.269287 Force max component initial, final = 0.135254 0.135254 Final line search alpha, max atom move = 1.4102e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387 -10.051751 -10.051751 32.652609 22.161591 51.608176 24.18806 -10.051751 0 2388 -10.051751 -10.051751 32.652609 22.161591 51.608176 24.18806 -10.051751 0 Loop time of 1.50831 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 = -10.0517512831 -10.0517512831 -10.0517512831 Force two-norm initial, final = 0.269453 0.269453 Force max component initial, final = 0.135481 0.135481 Final line search alpha, max atom move = 1.40784e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022652 | 0.022652 | 0.022652 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2388 -10.051861 -10.051861 32.264875 22.48344 51.326813 22.984372 -10.051861 0 2389 -10.051861 -10.051861 32.264875 22.48344 51.326813 22.984372 -10.051861 0 Loop time of 1.50449 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 = -10.0518607802 -10.0518607802 -10.0518607802 Force two-norm initial, final = 0.268993 0.268993 Force max component initial, final = 0.134742 0.134742 Final line search alpha, max atom move = 1.41556e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4191 | 1.4191 | 1.4191 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.06265 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2389 -10.052428 -10.052428 31.198298 22.79257 50.510201 20.292121 -10.052428 0 2390 -10.052428 -10.052428 31.198298 22.79257 50.510201 20.292121 -10.052428 0 Loop time of 1.47447 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 = -10.0524276528 -10.0524276528 -10.0524276528 Force two-norm initial, final = 0.267578 0.267578 Force max component initial, final = 0.132598 0.132598 Final line search alpha, max atom move = 1.43844e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4304 | 1.4304 | 1.4304 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022391 | 0.022391 | 0.022391 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.02166 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2390 -10.053076 -10.053076 29.809263 23.419623 49.427203 16.580964 -10.053076 0 2391 -10.053076 -10.053076 29.809263 23.419623 49.427203 16.580964 -10.053076 0 Loop time of 1.496 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 = -10.0530761193 -10.0530761193 -10.0530761193 Force two-norm initial, final = 0.266162 0.266162 Force max component initial, final = 0.129755 0.129755 Final line search alpha, max atom move = 1.46996e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4152 | 1.4152 | 1.4152 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018421 | 0.018421 | 0.018421 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.06231 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -10.053832 -10.053832 28.180869 24.141564 48.087502 12.313541 -10.053832 0 2392 -10.053832 -10.053832 28.180869 24.141564 48.087502 12.313541 -10.053832 0 Loop time of 1.50212 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 = -10.0538317327 -10.0538317327 -10.0538317327 Force two-norm initial, final = 0.264959 0.264959 Force max component initial, final = 0.126238 0.126238 Final line search alpha, max atom move = 1.51091e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2392 -10.054649 -10.054649 26.47579 25.121039 46.515988 7.7903438 -10.054649 0 2393 -10.054649 -10.054649 26.47579 25.121039 46.515988 7.7903438 -10.054649 0 Loop time of 1.50305 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 = -10.0546494682 -10.0546494682 -10.0546494682 Force two-norm initial, final = 0.264199 0.264199 Force max component initial, final = 0.122113 0.122113 Final line search alpha, max atom move = 1.56196e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.475 | 1.475 | 1.475 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021904 | 0.0021904 | 0.0021904 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 2393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2393 -10.055253 -10.055253 25.050427 26.31925 44.926782 3.9052491 -10.055253 0 2394 -10.055253 -10.055253 25.050427 26.31925 44.926782 3.9052491 -10.055253 0 Loop time of 1.50536 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 = -10.0552534584 -10.0552534584 -10.0552534584 Force two-norm initial, final = 0.26408 0.26408 Force max component initial, final = 0.117941 0.117941 Final line search alpha, max atom move = 1.61721e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4775 | 1.4775 | 1.4775 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2394 -10.055758 -10.055758 23.973097 27.645347 43.270264 1.0036808 -10.055758 0 2395 -10.055758 -10.055758 23.973097 27.645347 43.270264 1.0036808 -10.055758 0 Loop time of 1.50678 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 = -10.055758116 -10.055758116 -10.055758116 Force two-norm initial, final = 0.264075 0.264075 Force max component initial, final = 0.113592 0.113592 Final line search alpha, max atom move = 1.67912e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.438 | 1.438 | 1.438 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02257 | 0.02257 | 0.02257 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2395 -10.055899 -10.055899 23.600893 29.096342 41.764524 -0.058188103 -10.055899 0 2396 -10.055899 -10.055899 23.600893 29.096342 41.764524 -0.058188103 -10.055899 0 Loop time of 1.52594 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 = -10.0558992066 -10.0558992066 -10.0558992066 Force two-norm initial, final = 0.263919 0.263919 Force max component initial, final = 0.109639 0.109639 Final line search alpha, max atom move = 1.73966e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.04226 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2396 -10.055731 -10.055731 24.039764 30.538038 40.423969 1.1572857 -10.055731 0 2397 -10.055731 -10.055731 24.039764 30.538038 40.423969 1.1572857 -10.055731 0 Loop time of 1.50955 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 = -10.0557310193 -10.0557310193 -10.0557310193 Force two-norm initial, final = 0.263104 0.263104 Force max component initial, final = 0.10612 0.10612 Final line search alpha, max atom move = 1.79735e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.465 | 1.465 | 1.465 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.04227 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2397 -10.055008 -10.055008 25.606705 32.150273 39.217861 5.4519792 -10.055008 0 2398 -10.055008 -10.055008 25.606705 32.150273 39.217861 5.4519792 -10.055008 0 Loop time of 1.58353 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 = -10.0550082239 -10.0550082239 -10.0550082239 Force two-norm initial, final = 0.261815 0.261815 Force max component initial, final = 0.102954 0.102954 Final line search alpha, max atom move = 9.26313e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5143 | 1.5143 | 1.5143 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.04648 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2398 -10.053714 -10.053714 28.419049 33.680437 38.263791 13.312919 -10.053714 0 2399 -10.053714 -10.053714 28.419049 33.680437 38.263791 13.312919 -10.053714 0 Loop time of 1.57441 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 = -10.0537136852 -10.0537136852 -10.0537136852 Force two-norm initial, final = 0.261004 0.261004 Force max component initial, final = 0.100449 0.100449 Final line search alpha, max atom move = 9.4941e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4523 | 1.4523 | 1.4523 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.09941 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2399 -10.051827 -10.051827 32.562261 35.077226 37.489568 25.119988 -10.051827 0 2400 -10.051827 -10.051827 32.562261 35.077226 37.489568 25.119988 -10.051827 0 Loop time of 1.59167 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 = -10.051826877 -10.051826877 -10.051826877 Force two-norm initial, final = 0.262895 0.262895 Force max component initial, final = 0.0984167 0.0984167 Final line search alpha, max atom move = 9.69017e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5391 | 1.5391 | 1.5391 | 0.0 | 96.70 Neigh | 0.003655 | 0.003655 | 0.003655 | 0.0 | 0.23 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.02607 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 2400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2400 -10.049142 -10.049142 38.220267 36.303324 36.977246 41.380232 -10.049142 0 2401 -10.049142 -10.049142 38.220267 36.303324 36.977246 41.380232 -10.049142 0 Loop time of 1.60355 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 = -10.0491415364 -10.0491415364 -10.0491415364 Force two-norm initial, final = 0.271598 0.271598 Force max component initial, final = 0.10863 0.10863 Final line search alpha, max atom move = 8.77907e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5751 | 1.5751 | 1.5751 | 0.0 | 98.22 Neigh | 0.0037549 | 0.0037549 | 0.0037549 | 0.0 | 0.23 Comm | 0.0025494 | 0.0025494 | 0.0025494 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02212 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 2401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2401 -10.045866 -10.045866 45.210278 37.068434 36.58959 61.972809 -10.045866 0 2402 -10.045866 -10.045866 45.210278 37.068434 36.58959 61.972809 -10.045866 0 Loop time of 1.53369 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 = -10.0458656524 -10.0458656524 -10.0458656524 Force two-norm initial, final = 0.291283 0.291283 Force max component initial, final = 0.16269 0.16269 Final line search alpha, max atom move = 1.17239e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 96.58 Neigh | 0.024144 | 0.024144 | 0.024144 | 0.0 | 1.57 Comm | 0.0024419 | 0.0024419 | 0.0024419 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68510 ave 68510 max 68510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68510 Ave neighs/atom = 590.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2402 -10.041839 -10.041839 53.572106 37.460647 36.405067 86.850605 -10.041839 0 2403 -10.041839 -10.041839 53.572106 37.460647 36.405067 86.850605 -10.041839 0 Loop time of 1.53319 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 = -10.0418387626 -10.0418387626 -10.0418387626 Force two-norm initial, final = 0.325939 0.325939 Force max component initial, final = 0.227998 0.227998 Final line search alpha, max atom move = 8.36563e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 95.25 Neigh | 0.044601 | 0.044601 | 0.044601 | 0.0 | 2.91 Comm | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2403 -10.03733 -10.03733 62.9554 37.036344 36.313931 115.51593 -10.03733 0 2404 -10.03733 -10.03733 62.9554 37.036344 36.313931 115.51593 -10.03733 0 Loop time of 1.53559 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 = -10.0373304877 -10.0373304877 -10.0373304877 Force two-norm initial, final = 0.376197 0.376197 Force max component initial, final = 0.30325 0.30325 Final line search alpha, max atom move = 6.2897e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3808 | 1.3808 | 1.3808 | 0.0 | 89.92 Neigh | 0.044607 | 0.044607 | 0.044607 | 0.0 | 2.90 Comm | 0.022931 | 0.022931 | 0.022931 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Other | | 0.08718 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2404 -10.032407 -10.032407 73.101623 36.034679 36.293569 146.97662 -10.032407 0 2405 -10.032407 -10.032407 73.101623 36.034679 36.293569 146.97662 -10.032407 0 Loop time of 1.53342 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 = -10.0324071412 -10.0324071412 -10.0324071412 Force two-norm initial, final = 0.439994 0.439994 Force max component initial, final = 0.38584 0.38584 Final line search alpha, max atom move = 4.94337e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 92.85 Neigh | 0.044647 | 0.044647 | 0.044647 | 0.0 | 2.91 Comm | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.06261 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2405 -10.027248 -10.027248 83.608392 34.375666 36.342915 180.10659 -10.027248 0 2406 -10.027248 -10.027248 83.608392 34.375666 36.342915 180.10659 -10.027248 0 Loop time of 1.52831 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 = -10.0272476824 -10.0272476824 -10.0272476824 Force two-norm initial, final = 0.513384 0.513384 Force max component initial, final = 0.472812 0.472812 Final line search alpha, max atom move = 4.03406e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4148 | 1.4148 | 1.4148 | 0.0 | 92.57 Neigh | 0.044413 | 0.044413 | 0.044413 | 0.0 | 2.91 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2406 -10.022022 -10.022022 94.03396 32.256872 36.531722 213.31329 -10.022022 0 2407 -10.022022 -10.022022 94.03396 32.256872 36.531722 213.31329 -10.022022 0 Loop time of 1.52221 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 = -10.0220219862 -10.0220219862 -10.0220219862 Force two-norm initial, final = 0.591118 0.591118 Force max component initial, final = 0.559985 0.559985 Final line search alpha, max atom move = 3.40607e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4904 | 1.4904 | 1.4904 | 0.0 | 97.91 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.24 Comm | 0.0024524 | 0.0024524 | 0.0024524 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2407 -10.01717 -10.01717 103.70354 29.878014 36.651359 244.58126 -10.01717 0 2408 -10.01717 -10.01717 103.70354 29.878014 36.651359 244.58126 -10.01717 0 Loop time of 1.59652 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 = -10.0171698753 -10.0171698753 -10.0171698753 Force two-norm initial, final = 0.666784 0.666784 Force max component initial, final = 0.642069 0.642069 Final line search alpha, max atom move = 1.48531e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 92.89 Neigh | 0.044316 | 0.044316 | 0.044316 | 0.0 | 2.78 Comm | 0.0024242 | 0.0024242 | 0.0024242 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.06667 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2408 -10.012985 -10.012985 112.05168 27.457264 36.765504 271.93228 -10.012985 0 2409 -10.012985 -10.012985 112.05168 27.457264 36.765504 271.93228 -10.012985 0 Loop time of 1.59626 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 = -10.0129847255 -10.0129847255 -10.0129847255 Force two-norm initial, final = 0.734372 0.734372 Force max component initial, final = 0.71387 0.71387 Final line search alpha, max atom move = 1.33592e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5274 | 1.5274 | 1.5274 | 0.0 | 95.69 Neigh | 0.044548 | 0.044548 | 0.044548 | 0.0 | 2.79 Comm | 0.0024345 | 0.0024345 | 0.0024345 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02185 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68402 ave 68402 max 68402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68402 Ave neighs/atom = 589.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409 -10.009694 -10.009694 118.59048 25.359616 36.907208 293.50462 -10.009694 0 2410 -10.009694 -10.009694 118.59048 25.359616 36.907208 293.50462 -10.009694 0 Loop time of 1.59696 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 = -10.0096935693 -10.0096935693 -10.0096935693 Force two-norm initial, final = 0.788408 0.788408 Force max component initial, final = 0.770501 0.770501 Final line search alpha, max atom move = 1.23773e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5036 | 1.5036 | 1.5036 | 0.0 | 94.16 Neigh | 0.04439 | 0.04439 | 0.04439 | 0.0 | 2.78 Comm | 0.022817 | 0.022817 | 0.022817 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02608 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2410 -10.007637 -10.007637 122.80222 23.751145 36.955797 307.69972 -10.007637 0 2411 -10.007637 -10.007637 122.80222 23.751145 36.955797 307.69972 -10.007637 0 Loop time of 1.6039 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 = -10.0076372857 -10.0076372857 -10.0076372857 Force two-norm initial, final = 0.824204 0.824204 Force max component initial, final = 0.807766 0.807766 Final line search alpha, max atom move = 1.18063e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5183 | 1.5183 | 1.5183 | 0.0 | 94.67 Neigh | 0.040427 | 0.040427 | 0.040427 | 0.0 | 2.52 Comm | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.04255 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2411 -10.006747 -10.006747 124.56445 23.141485 36.978186 313.57369 -10.006747 0 2412 -10.006747 -10.006747 124.56445 23.141485 36.978186 313.57369 -10.006747 0 Loop time of 1.60416 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 = -10.0067471166 -10.0067471166 -10.0067471166 Force two-norm initial, final = 0.839092 0.839092 Force max component initial, final = 0.823186 0.823186 Final line search alpha, max atom move = 1.15852e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5023 | 1.5023 | 1.5023 | 0.0 | 93.65 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 1.50 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.05881 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2412 -10.007158 -10.007158 123.70149 23.431755 37.065005 310.60771 -10.007158 0 2413 -10.007158 -10.007158 123.70149 23.431755 37.065005 310.60771 -10.007158 0 Loop time of 1.60503 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 = -10.0071580082 -10.0071580082 -10.0071580082 Force two-norm initial, final = 0.831597 0.831597 Force max component initial, final = 0.8154 0.8154 Final line search alpha, max atom move = 1.16958e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.552 | 1.552 | 1.552 | 0.0 | 96.69 Neigh | 0.003721 | 0.003721 | 0.003721 | 0.0 | 0.23 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.02632 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2413 -10.008859 -10.008859 120.2585 24.627883 37.091086 299.05652 -10.008859 0 2414 -10.008859 -10.008859 120.2585 24.627883 37.091086 299.05652 -10.008859 0 Loop time of 1.60014 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 = -10.0088592887 -10.0088592887 -10.0088592887 Force two-norm initial, final = 0.802412 0.802412 Force max component initial, final = 0.785076 0.785076 Final line search alpha, max atom move = 1.21475e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5473 | 1.5473 | 1.5473 | 0.0 | 96.70 Neigh | 0.044535 | 0.044535 | 0.044535 | 0.0 | 2.78 Comm | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.005719 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2414 -10.011776 -10.011776 114.43529 26.556847 37.007515 279.74151 -10.011776 0 2415 -10.011776 -10.011776 114.43529 26.556847 37.007515 279.74151 -10.011776 0 Loop time of 1.60292 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 = -10.0117762252 -10.0117762252 -10.0117762252 Force two-norm initial, final = 0.753894 0.753894 Force max component initial, final = 0.734371 0.734371 Final line search alpha, max atom move = 1.29863e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.489 | 1.489 | 1.489 | 0.0 | 92.89 Neigh | 0.044428 | 0.044428 | 0.044428 | 0.0 | 2.77 Comm | 0.043321 | 0.043321 | 0.043321 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.0261 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68430 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 589.914 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 : 2415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2415 -10.015619 -10.015619 106.6858 28.942246 36.940152 254.17499 -10.015619 0 2416 -10.015619 -10.015619 106.6858 28.942246 36.940152 254.17499 -10.015619 0 Loop time of 1.60772 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 = -10.0156191686 -10.0156191686 -10.0156191686 Force two-norm initial, final = 0.690423 0.690423 Force max component initial, final = 0.667254 0.667254 Final line search alpha, max atom move = 1.42925e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5753 | 1.5753 | 1.5753 | 0.0 | 97.98 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.23 Comm | 0.002553 | 0.002553 | 0.002553 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Other | | 0.0261 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68426 ave 68426 max 68426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68426 Ave neighs/atom = 589.879 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 : 2416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2416 -10.020283 -10.020283 97.389915 31.372966 36.805369 223.99141 -10.020283 0 2417 -10.020283 -10.020283 97.389915 31.372966 36.805369 223.99141 -10.020283 0 Loop time of 1.53325 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 = -10.0202825025 -10.0202825025 -10.0202825025 Force two-norm initial, final = 0.616792 0.616792 Force max component initial, final = 0.588017 0.588017 Final line search alpha, max atom move = 3.2437e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 93.91 Neigh | 0.044473 | 0.044473 | 0.044473 | 0.0 | 2.90 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2417 -10.025337 -10.025337 87.21103 33.649571 36.678667 191.30485 -10.025337 0 2418 -10.025337 -10.025337 87.21103 33.649571 36.678667 191.30485 -10.025337 0 Loop time of 1.53058 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 = -10.0253370108 -10.0253370108 -10.0253370108 Force two-norm initial, final = 0.539345 0.539345 Force max component initial, final = 0.502209 0.502209 Final line search alpha, max atom move = 3.79792e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4375 | 1.4375 | 1.4375 | 0.0 | 93.92 Neigh | 0.044523 | 0.044523 | 0.044523 | 0.0 | 2.91 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2418 -10.030455 -10.030455 76.742025 35.533174 36.639872 158.05303 -10.030455 0 2419 -10.030455 -10.030455 76.742025 35.533174 36.639872 158.05303 -10.030455 0 Loop time of 1.51329 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 = -10.0304553326 -10.0304553326 -10.0304553326 Force two-norm initial, final = 0.464173 0.464173 Force max component initial, final = 0.414917 0.414917 Final line search alpha, max atom move = 4.59694e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4854 | 1.4854 | 1.4854 | 0.0 | 98.16 Neigh | 0.0037341 | 0.0037341 | 0.0037341 | 0.0 | 0.25 Comm | 0.0023887 | 0.0023887 | 0.0023887 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9214 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2419 -10.035438 -10.035438 66.458796 36.827681 36.611933 125.93678 -10.035438 0 2420 -10.035438 -10.035438 66.458796 36.827681 36.611933 125.93678 -10.035438 0 Loop time of 1.53459 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 = -10.0354377685 -10.0354377685 -10.0354377685 Force two-norm initial, final = 0.396811 0.396811 Force max component initial, final = 0.330606 0.330606 Final line search alpha, max atom move = 5.76925e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 90.19 Neigh | 0.0037081 | 0.0037081 | 0.0037081 | 0.0 | 0.24 Comm | 0.043403 | 0.043403 | 0.043403 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.1034 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2420 -10.040183 -10.040183 56.721636 37.343424 36.64074 96.180743 -10.040183 0 2421 -10.040183 -10.040183 56.721636 37.343424 36.64074 96.180743 -10.040183 0 Loop time of 1.51337 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 = -10.0401827716 -10.0401827716 -10.0401827716 Force two-norm initial, final = 0.341493 0.341493 Force max component initial, final = 0.252491 0.252491 Final line search alpha, max atom move = 7.55411e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5015 | 1.5015 | 1.5015 | 0.0 | 99.22 Neigh | 0.0038161 | 0.0038161 | 0.0038161 | 0.0 | 0.25 Comm | 0.0024257 | 0.0024257 | 0.0024257 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.00555 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2421 -10.044368 -10.044368 48.004145 37.167426 36.807243 70.037767 -10.044368 0 2422 -10.044368 -10.044368 48.004145 37.167426 36.807243 70.037767 -10.044368 0 Loop time of 1.52918 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 = -10.0443679123 -10.0443679123 -10.0443679123 Force two-norm initial, final = 0.301646 0.301646 Force max component initial, final = 0.183861 0.183861 Final line search alpha, max atom move = 1.03738e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 96.84 Neigh | 0.003711 | 0.003711 | 0.003711 | 0.0 | 0.24 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2422 -10.047845 -10.047845 40.58492 36.551565 37.136961 48.066235 -10.047845 0 2423 -10.047845 -10.047845 40.58492 36.551565 37.136961 48.066235 -10.047845 0 Loop time of 1.50779 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 = -10.0478452626 -10.0478452626 -10.0478452626 Force two-norm initial, final = 0.27733 0.27733 Force max component initial, final = 0.126182 0.126182 Final line search alpha, max atom move = 1.51158e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4433 | 1.4433 | 1.4433 | 0.0 | 95.72 Neigh | 0.0037429 | 0.0037429 | 0.0037429 | 0.0 | 0.25 Comm | 0.039061 | 0.039061 | 0.039061 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.02165 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423 -10.05062 -10.05062 34.562486 35.562034 37.648537 30.476887 -10.05062 0 2424 -10.05062 -10.05062 34.562486 35.562034 37.648537 30.476887 -10.05062 0 Loop time of 1.60402 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 = -10.0506202851 -10.0506202851 -10.0506202851 Force two-norm initial, final = 0.265567 0.265567 Force max component initial, final = 0.098834 0.098834 Final line search alpha, max atom move = 9.64925e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 94.17 Neigh | 0.044513 | 0.044513 | 0.044513 | 0.0 | 2.78 Comm | 0.04325 | 0.04325 | 0.04325 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.005704 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2424 -10.052766 -10.052766 29.923916 34.246568 38.336239 17.188943 -10.052766 0 2425 -10.052766 -10.052766 29.923916 34.246568 38.336239 17.188943 -10.052766 0 Loop time of 1.57999 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 = -10.0527661493 -10.0527661493 -10.0527661493 Force two-norm initial, final = 0.261791 0.261791 Force max component initial, final = 0.100639 0.100639 Final line search alpha, max atom move = 9.47615e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5556 | 1.5556 | 1.5556 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022826 | 0.0022826 | 0.0022826 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.02205 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2425 -10.054234 -10.054234 26.695685 32.76817 39.228053 8.0908307 -10.054234 0 2426 -10.054234 -10.054234 26.695685 32.76817 39.228053 8.0908307 -10.054234 0 Loop time of 1.55512 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 = -10.0542339233 -10.0542339233 -10.0542339233 Force two-norm initial, final = 0.261953 0.261953 Force max component initial, final = 0.102981 0.102981 Final line search alpha, max atom move = 9.26072e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021753 | 0.0021753 | 0.0021753 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.06285 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2426 -10.055044 -10.055044 24.805534 31.267101 40.377757 2.771745 -10.055044 0 2427 -10.055044 -10.055044 24.805534 31.267101 40.377757 2.771745 -10.055044 0 Loop time of 1.48749 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 = -10.0550441897 -10.0550441897 -10.0550441897 Force two-norm initial, final = 0.263289 0.263289 Force max component initial, final = 0.105999 0.105999 Final line search alpha, max atom move = 1.79941e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2427 -10.055319 -10.055319 24.066271 29.93183 41.610464 0.6565188 -10.055319 0 2428 -10.055319 -10.055319 24.066271 29.93183 41.610464 0.6565188 -10.055319 0 Loop time of 1.50419 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 = -10.055319457 -10.055319457 -10.055319457 Force two-norm initial, final = 0.264331 0.264331 Force max component initial, final = 0.109235 0.109235 Final line search alpha, max atom move = 1.7461e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2428 -10.055329 -10.055329 23.820948 29.926114 41.714687 -0.17795729 -10.055329 0 2429 -10.055329 -10.055329 23.820948 29.926114 41.714687 -0.17795729 -10.055329 0 Loop time of 1.5069 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 = -10.0553289344 -10.0553289344 -10.0553289344 Force two-norm initial, final = 0.264827 0.264827 Force max component initial, final = 0.109508 0.109508 Final line search alpha, max atom move = 1.74174e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4625 | 1.4625 | 1.4625 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022576 | 0.022576 | 0.022576 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02172 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2429 -10.055305 -10.055305 23.86048 28.470755 43.197761 -0.087077153 -10.055305 0 2430 -10.055305 -10.055305 23.86048 28.470755 43.197761 -0.087077153 -10.055305 0 Loop time of 1.50452 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 = -10.0553049884 -10.0553049884 -10.0553049884 Force two-norm initial, final = 0.265322 0.265322 Force max component initial, final = 0.113402 0.113402 Final line search alpha, max atom move = 1.68194e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2430 -10.055171 -10.055171 24.465271 26.959469 44.625513 1.810832 -10.055171 0 2431 -10.055171 -10.055171 24.465271 26.959469 44.625513 1.810832 -10.055171 0 Loop time of 1.48841 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 = -10.0551706575 -10.0551706575 -10.0551706575 Force two-norm initial, final = 0.265081 0.265081 Force max component initial, final = 0.11715 0.11715 Final line search alpha, max atom move = 1.62813e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020764 | 0.0020764 | 0.0020764 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2431 -10.054723 -10.054723 25.637096 25.701465 46.115439 5.0943845 -10.054723 0 2432 -10.054723 -10.054723 25.637096 25.701465 46.115439 5.0943845 -10.054723 0 Loop time of 1.51317 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 = -10.0547231593 -10.0547231593 -10.0547231593 Force two-norm initial, final = 0.264929 0.264929 Force max component initial, final = 0.121061 0.121061 Final line search alpha, max atom move = 1.57552e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4728 | 1.4728 | 1.4728 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.03815 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2432 -10.054066 -10.054066 27.1425 24.644726 47.652805 9.1299686 -10.054066 0 2433 -10.054066 -10.054066 27.1425 24.644726 47.652805 9.1299686 -10.054066 0 Loop time of 1.50927 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 = -10.0540655589 -10.0540655589 -10.0540655589 Force two-norm initial, final = 0.26526 0.26526 Force max component initial, final = 0.125097 0.125097 Final line search alpha, max atom move = 1.5247e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2433 -10.053493 -10.053493 28.608276 23.718549 48.979338 13.126942 -10.053493 0 2434 -10.053493 -10.053493 28.608276 23.718549 48.979338 13.126942 -10.053493 0 Loop time of 1.50994 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 = -10.0534929269 -10.0534929269 -10.0534929269 Force two-norm initial, final = 0.265891 0.265891 Force max component initial, final = 0.128579 0.128579 Final line search alpha, max atom move = 1.4834e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042874 | 0.042874 | 0.042874 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.05846 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2434 -10.052893 -10.052893 29.986877 22.99626 50.127811 16.836561 -10.052893 0 2435 -10.052893 -10.052893 29.986877 22.99626 50.127811 16.836561 -10.052893 0 Loop time of 1.50911 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 = -10.052892652 -10.052892652 -10.052892652 Force two-norm initial, final = 0.266949 0.266949 Force max component initial, final = 0.131594 0.131594 Final line search alpha, max atom move = 1.44942e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020866 | 0.0020866 | 0.0020866 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.02567 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2435 -10.052515 -10.052515 30.977685 22.442161 50.987773 19.503121 -10.052515 0 2436 -10.052515 -10.052515 30.977685 22.442161 50.987773 19.503121 -10.052515 0 Loop time of 1.48899 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 = -10.0525147023 -10.0525147023 -10.0525147023 Force two-norm initial, final = 0.26793 0.26793 Force max component initial, final = 0.133852 0.133852 Final line search alpha, max atom move = 1.42497e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4405 | 1.4405 | 1.4405 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.04636 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2436 -10.05227 -10.05227 31.568658 22.157751 51.451206 21.097018 -10.05227 0 2437 -10.05227 -10.05227 31.568658 22.157751 51.451206 21.097018 -10.05227 0 Loop time of 1.50313 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 = -10.0522696675 -10.0522696675 -10.0522696675 Force two-norm initial, final = 0.268603 0.268603 Force max component initial, final = 0.135068 0.135068 Final line search alpha, max atom move = 1.41213e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4139 | 1.4139 | 1.4139 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.06665 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2437 -10.052187 -10.052187 31.692295 22.155016 51.56546 21.356409 -10.052187 0 2438 -10.052187 -10.052187 31.692295 22.155016 51.56546 21.356409 -10.052187 0 Loop time of 1.48757 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 = -10.0521872288 -10.0521872288 -10.0521872288 Force two-norm initial, final = 0.268803 0.268803 Force max component initial, final = 0.135368 0.135368 Final line search alpha, max atom move = 1.40901e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2438 -10.052335 -10.052335 31.290608 22.431212 51.241349 20.199262 -10.052335 0 2439 -10.052335 -10.052335 31.290608 22.431212 51.241349 20.199262 -10.052335 0 Loop time of 1.5094 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 = -10.0523347914 -10.0523347914 -10.0523347914 Force two-norm initial, final = 0.268346 0.268346 Force max component initial, final = 0.134518 0.134518 Final line search alpha, max atom move = 1.41792e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4854 | 1.4854 | 1.4854 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.0218 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2439 -10.05281 -10.05281 30.321429 22.769949 50.504801 17.689536 -10.05281 0 2440 -10.05281 -10.05281 30.321429 22.769949 50.504801 17.689536 -10.05281 0 Loop time of 1.51046 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 = -10.0528097912 -10.0528097912 -10.0528097912 Force two-norm initial, final = 0.267281 0.267281 Force max component initial, final = 0.132584 0.132584 Final line search alpha, max atom move = 1.4386e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4825 | 1.4825 | 1.4825 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440 -10.053478 -10.053478 28.955627 23.359537 49.374732 14.132612 -10.053478 0 2441 -10.053478 -10.053478 28.955627 23.359537 49.374732 14.132612 -10.053478 0 Loop time of 1.50584 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 = -10.0534779798 -10.0534779798 -10.0534779798 Force two-norm initial, final = 0.266024 0.266024 Force max component initial, final = 0.129617 0.129617 Final line search alpha, max atom move = 1.47152e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2441 -10.054246 -10.054246 27.365163 24.0532 48.011255 10.031035 -10.054246 0 2442 -10.054246 -10.054246 27.365163 24.0532 48.011255 10.031035 -10.054246 0 Loop time of 1.5096 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 = -10.0542457468 -10.0542457468 -10.0542457468 Force two-norm initial, final = 0.265009 0.265009 Force max component initial, final = 0.126038 0.126038 Final line search alpha, max atom move = 1.51331e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2442 -10.054981 -10.054981 25.776985 25.023091 46.474148 5.8337147 -10.054981 0 2443 -10.054981 -10.054981 25.776985 25.023091 46.474148 5.8337147 -10.054981 0 Loop time of 1.5081 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 = -10.0549809623 -10.0549809623 -10.0549809623 Force two-norm initial, final = 0.264504 0.264504 Force max component initial, final = 0.122003 0.122003 Final line search alpha, max atom move = 1.56336e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021403 | 0.0021403 | 0.0021403 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2443 -10.055541 -10.055541 24.444161 26.216895 44.900048 2.2155408 -10.055541 0 2444 -10.055541 -10.055541 24.444161 26.216895 44.900048 2.2155408 -10.055541 0 Loop time of 1.5047 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 = -10.0555407388 -10.0555407388 -10.0555407388 Force two-norm initial, final = 0.264509 0.264509 Force max component initial, final = 0.117871 0.117871 Final line search alpha, max atom move = 1.61817e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02178 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2444 -10.05592 -10.05592 23.523998 27.561184 43.315563 -0.30475354 -10.05592 0 2445 -10.05592 -10.05592 23.523998 27.561184 43.315563 -0.30475354 -10.05592 0 Loop time of 1.51109 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 = -10.0559203416 -10.0559203416 -10.0559203416 Force two-norm initial, final = 0.264606 0.264606 Force max component initial, final = 0.113711 0.113711 Final line search alpha, max atom move = 1.67737e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4627 | 1.4627 | 1.4627 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2445 -10.055976 -10.055976 23.280462 29.05745 41.856304 -1.0723671 -10.055976 0 2446 -10.055976 -10.055976 23.280462 29.05745 41.856304 -1.0723671 -10.055976 0 Loop time of 1.51077 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 = -10.055975993 -10.055975993 -10.055975993 Force two-norm initial, final = 0.264439 0.264439 Force max component initial, final = 0.10988 0.10988 Final line search alpha, max atom move = 1.73584e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2446 -10.05584 -10.05584 23.758862 30.464675 40.417113 0.39479853 -10.05584 0 2447 -10.05584 -10.05584 23.758862 30.464675 40.417113 0.39479853 -10.05584 0 Loop time of 1.4845 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 = -10.055840459 -10.055840459 -10.055840459 Force two-norm initial, final = 0.263343 0.263343 Force max component initial, final = 0.106102 0.106102 Final line search alpha, max atom move = 1.79765e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.06265 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2447 -10.055063 -10.055063 25.432563 32.100854 39.204046 4.9927875 -10.055063 0 2448 -10.055063 -10.055063 25.432563 32.100854 39.204046 4.9927875 -10.055063 0 Loop time of 1.57959 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 = -10.0550626879 -10.0550626879 -10.0550626879 Force two-norm initial, final = 0.261901 0.261901 Force max component initial, final = 0.102918 0.102918 Final line search alpha, max atom move = 9.26639e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022651 | 0.022651 | 0.022651 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.08747 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2448 -10.053791 -10.053791 28.292745 33.650066 38.198876 13.029293 -10.053791 0 2449 -10.053791 -10.053791 28.292745 33.650066 38.198876 13.029293 -10.053791 0 Loop time of 1.58095 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 = -10.0537913307 -10.0537913307 -10.0537913307 Force two-norm initial, final = 0.260904 0.260904 Force max component initial, final = 0.100279 0.100279 Final line search alpha, max atom move = 9.51023e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.06271 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2449 -10.051858 -10.051858 32.538199 35.038742 37.406205 25.169652 -10.051858 0 2450 -10.051858 -10.051858 32.538199 35.038742 37.406205 25.169652 -10.051858 0 Loop time of 1.60056 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 = -10.0518577477 -10.0518577477 -10.0518577477 Force two-norm initial, final = 0.262786 0.262786 Force max component initial, final = 0.0981979 0.0981979 Final line search alpha, max atom move = 9.71176e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5151 | 1.5151 | 1.5151 | 0.0 | 94.66 Neigh | 0.040488 | 0.040488 | 0.040488 | 0.0 | 2.53 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.02205 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2450 -10.049163 -10.049163 38.272121 36.31949 36.82083 41.676042 -10.049163 0 2451 -10.049163 -10.049163 38.272121 36.31949 36.82083 41.676042 -10.049163 0 Loop time of 1.60797 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 = -10.0491625775 -10.0491625775 -10.0491625775 Force two-norm initial, final = 0.271652 0.271652 Force max component initial, final = 0.109407 0.109407 Final line search alpha, max atom move = 8.71676e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5959 | 1.5959 | 1.5959 | 0.0 | 99.25 Neigh | 0.0036781 | 0.0036781 | 0.0036781 | 0.0 | 0.23 Comm | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.00575 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2451 -10.045756 -10.045756 45.432808 37.168719 36.460062 62.669642 -10.045756 0 2452 -10.045756 -10.045756 45.432808 37.168719 36.460062 62.669642 -10.045756 0 Loop time of 1.5337 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 = -10.0457557757 -10.0457557757 -10.0457557757 Force two-norm initial, final = 0.292073 0.292073 Force max component initial, final = 0.164519 0.164519 Final line search alpha, max atom move = 1.15935e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5018 | 1.5018 | 1.5018 | 0.0 | 97.92 Neigh | 0.024113 | 0.024113 | 0.024113 | 0.0 | 1.57 Comm | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.005432 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68498 ave 68498 max 68498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68498 Ave neighs/atom = 590.5 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 : 2452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2452 -10.041674 -10.041674 53.910724 37.564006 36.240304 87.927864 -10.041674 0 2453 -10.041674 -10.041674 53.910724 37.564006 36.240304 87.927864 -10.041674 0 Loop time of 1.53102 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 = -10.0416735867 -10.0416735867 -10.0416735867 Force two-norm initial, final = 0.327617 0.327617 Force max component initial, final = 0.230826 0.230826 Final line search alpha, max atom move = 8.26314e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4254 | 1.4254 | 1.4254 | 0.0 | 93.10 Neigh | 0.024211 | 0.024211 | 0.024211 | 0.0 | 1.58 Comm | 0.055509 | 0.055509 | 0.055509 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2453 -10.037183 -10.037183 63.357314 37.138309 36.068055 116.86558 -10.037183 0 2454 -10.037183 -10.037183 63.357314 37.138309 36.068055 116.86558 -10.037183 0 Loop time of 1.52904 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 = -10.0371833668 -10.0371833668 -10.0371833668 Force two-norm initial, final = 0.378685 0.378685 Force max component initial, final = 0.306793 0.306793 Final line search alpha, max atom move = 6.21706e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 93.90 Neigh | 0.044597 | 0.044597 | 0.044597 | 0.0 | 2.92 Comm | 0.0023506 | 0.0023506 | 0.0023506 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2454 -10.032158 -10.032158 73.660997 36.155527 36.027638 148.79983 -10.032158 0 2455 -10.032158 -10.032158 73.660997 36.155527 36.027638 148.79983 -10.032158 0 Loop time of 1.53551 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 = -10.0321578095 -10.0321578095 -10.0321578095 Force two-norm initial, final = 0.443848 0.443848 Force max component initial, final = 0.390626 0.390626 Final line search alpha, max atom move = 4.8828e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 96.84 Neigh | 0.0036919 | 0.0036919 | 0.0036919 | 0.0 | 0.24 Comm | 0.0025108 | 0.0025108 | 0.0025108 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.04232 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9279 ave 9279 max 9279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68514 ave 68514 max 68514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68514 Ave neighs/atom = 590.638 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 : 2455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2455 -10.026834 -10.026834 84.374148 34.569652 36.076607 182.47618 -10.026834 0 2456 -10.026834 -10.026834 84.374148 34.569652 36.076607 182.47618 -10.026834 0 Loop time of 1.54982 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 = -10.026833604 -10.026833604 -10.026833604 Force two-norm initial, final = 0.518838 0.518838 Force max component initial, final = 0.479032 0.479032 Final line search alpha, max atom move = 3.98167e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 95.30 Neigh | 0.024054 | 0.024054 | 0.024054 | 0.0 | 1.55 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.02589 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68546 ave 68546 max 68546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68546 Ave neighs/atom = 590.914 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 : 2456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2456 -10.02164 -10.02164 94.855743 32.386339 36.133216 216.04767 -10.02164 0 2457 -10.02164 -10.02164 94.855743 32.386339 36.133216 216.04767 -10.02164 0 Loop time of 1.50374 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 = -10.0216395565 -10.0216395565 -10.0216395565 Force two-norm initial, final = 0.597598 0.597598 Force max component initial, final = 0.567163 0.567163 Final line search alpha, max atom move = 3.36296e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4515 | 1.4515 | 1.4515 | 0.0 | 96.53 Neigh | 0.0037081 | 0.0037081 | 0.0037081 | 0.0 | 0.25 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2457 -10.016721 -10.016721 104.65268 29.984335 36.212714 247.761 -10.016721 0 2458 -10.016721 -10.016721 104.65268 29.984335 36.212714 247.761 -10.016721 0 Loop time of 1.59561 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 = -10.0167208868 -10.0167208868 -10.0167208868 Force two-norm initial, final = 0.674526 0.674526 Force max component initial, final = 0.650416 0.650416 Final line search alpha, max atom move = 1.46625e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.482 | 1.482 | 1.482 | 0.0 | 92.88 Neigh | 0.044493 | 0.044493 | 0.044493 | 0.0 | 2.79 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.0463 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68466 ave 68466 max 68466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68466 Ave neighs/atom = 590.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2458 -10.012435 -10.012435 113.14749 27.544304 36.356857 275.54131 -10.012435 0 2459 -10.012435 -10.012435 113.14749 27.544304 36.356857 275.54131 -10.012435 0 Loop time of 1.59462 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 = -10.0124350073 -10.0124350073 -10.0124350073 Force two-norm initial, final = 0.743334 0.743334 Force max component initial, final = 0.723344 0.723344 Final line search alpha, max atom move = 1.31842e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5216 | 1.5216 | 1.5216 | 0.0 | 95.42 Neigh | 0.04439 | 0.04439 | 0.04439 | 0.0 | 2.78 Comm | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02608 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68406 ave 68406 max 68406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68406 Ave neighs/atom = 589.707 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 : 2459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2459 -10.00914 -10.00914 119.74896 25.377654 36.421686 297.44752 -10.00914 0 2460 -10.00914 -10.00914 119.74896 25.377654 36.421686 297.44752 -10.00914 0 Loop time of 1.61863 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 = -10.0091400309 -10.0091400309 -10.0091400309 Force two-norm initial, final = 0.79827 0.79827 Force max component initial, final = 0.780852 0.780852 Final line search alpha, max atom move = 1.22133e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.574 | 1.574 | 1.574 | 0.0 | 97.24 Neigh | 0.019975 | 0.019975 | 0.019975 | 0.0 | 1.23 Comm | 0.0025361 | 0.0025361 | 0.0025361 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.02203 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2460 -10.006974 -10.006974 124.0905 23.81706 36.510321 311.94413 -10.006974 0 2461 -10.006974 -10.006974 124.0905 23.81706 36.510321 311.94413 -10.006974 0 Loop time of 1.60958 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 = -10.0069740698 -10.0069740698 -10.0069740698 Force two-norm initial, final = 0.834917 0.834917 Force max component initial, final = 0.818908 0.818908 Final line search alpha, max atom move = 1.16457e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5362 | 1.5362 | 1.5362 | 0.0 | 95.44 Neigh | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 0.23 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.0467 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -10.006019 -10.006019 125.93184 23.164326 36.613499 318.01771 -10.006019 0 2462 -10.006019 -10.006019 125.93184 23.164326 36.613499 318.01771 -10.006019 0 Loop time of 1.60847 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 = -10.0060194101 -10.0060194101 -10.0060194101 Force two-norm initial, final = 0.850355 0.850355 Force max component initial, final = 0.834853 0.834853 Final line search alpha, max atom move = 1.14233e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5349 | 1.5349 | 1.5349 | 0.0 | 95.43 Neigh | 0.044823 | 0.044823 | 0.044823 | 0.0 | 2.79 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.005782 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2462 -10.006461 -10.006461 125.05701 23.477615 36.604213 315.0892 -10.006461 0 2463 -10.006461 -10.006461 125.05701 23.477615 36.604213 315.0892 -10.006461 0 Loop time of 1.6009 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 = -10.0064613534 -10.0064613534 -10.0064613534 Force two-norm initial, final = 0.842919 0.842919 Force max component initial, final = 0.827165 0.827165 Final line search alpha, max atom move = 1.15294e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.548 | 1.548 | 1.548 | 0.0 | 96.69 Neigh | 0.044626 | 0.044626 | 0.044626 | 0.0 | 2.79 Comm | 0.0025015 | 0.0025015 | 0.0025015 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.005768 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 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 : 2463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2463 -10.008229 -10.008229 121.55586 24.633773 36.597226 303.43659 -10.008229 0 2464 -10.008229 -10.008229 121.55586 24.633773 36.597226 303.43659 -10.008229 0 Loop time of 1.61923 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 = -10.0082294487 -10.0082294487 -10.0082294487 Force two-norm initial, final = 0.813405 0.813405 Force max component initial, final = 0.796575 0.796575 Final line search alpha, max atom move = 1.19722e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 96.73 Neigh | 0.0037034 | 0.0037034 | 0.0037034 | 0.0 | 0.23 Comm | 0.022965 | 0.022965 | 0.022965 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.02615 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2464 -10.011151 -10.011151 115.70338 26.574512 36.572011 283.9636 -10.011151 0 2465 -10.011151 -10.011151 115.70338 26.574512 36.572011 283.9636 -10.011151 0 Loop time of 1.60372 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 = -10.0111507588 -10.0111507588 -10.0111507588 Force two-norm initial, final = 0.764413 0.764413 Force max component initial, final = 0.745454 0.745454 Final line search alpha, max atom move = 1.27932e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5305 | 1.5305 | 1.5305 | 0.0 | 95.43 Neigh | 0.0036671 | 0.0036671 | 0.0036671 | 0.0 | 0.23 Comm | 0.04338 | 0.04338 | 0.04338 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.02613 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68414 ave 68414 max 68414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68414 Ave neighs/atom = 589.776 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 : 2465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2465 -10.015034 -10.015034 107.87987 28.989798 36.531092 258.11872 -10.015034 0 2466 -10.015034 -10.015034 107.87987 28.989798 36.531092 258.11872 -10.015034 0 Loop time of 1.59795 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 = -10.0150341404 -10.0150341404 -10.0150341404 Force two-norm initial, final = 0.700113 0.700113 Force max component initial, final = 0.677607 0.677607 Final line search alpha, max atom move = 1.40741e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 91.59 Neigh | 0.044616 | 0.044616 | 0.044616 | 0.0 | 2.79 Comm | 0.06374 | 0.06374 | 0.06374 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02604 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68406 ave 68406 max 68406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68406 Ave neighs/atom = 589.707 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 : 2466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2466 -10.01975 -10.01975 98.486053 31.443121 36.451853 227.56318 -10.01975 0 2467 -10.01975 -10.01975 98.486053 31.443121 36.451853 227.56318 -10.01975 0 Loop time of 1.52902 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 = -10.0197497009 -10.0197497009 -10.0197497009 Force two-norm initial, final = 0.62538 0.62538 Force max component initial, final = 0.597393 0.597393 Final line search alpha, max atom move = 3.19278e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 93.90 Neigh | 0.024097 | 0.024097 | 0.024097 | 0.0 | 1.58 Comm | 0.043221 | 0.043221 | 0.043221 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2467 -10.024767 -10.024767 88.26517 33.773702 36.443845 194.57796 -10.024767 0 2468 -10.024767 -10.024767 88.26517 33.773702 36.443845 194.57796 -10.024767 0 Loop time of 1.50664 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 = -10.0247671554 -10.0247671554 -10.0247671554 Force two-norm initial, final = 0.547003 0.547003 Force max component initial, final = 0.510801 0.510801 Final line search alpha, max atom move = 3.73403e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 96.81 Neigh | 0.0036447 | 0.0036447 | 0.0036447 | 0.0 | 0.24 Comm | 0.0023398 | 0.0023398 | 0.0023398 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Other | | 0.0421 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68386 ave 68386 max 68386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68386 Ave neighs/atom = 589.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2468 -10.030032 -10.030032 77.605454 35.653867 36.38022 160.78227 -10.030032 0 2469 -10.030032 -10.030032 77.605454 35.653867 36.38022 160.78227 -10.030032 0 Loop time of 1.52815 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 = -10.0300318469 -10.0300318469 -10.0300318469 Force two-norm initial, final = 0.47016 0.47016 Force max component initial, final = 0.422082 0.422082 Final line search alpha, max atom move = 4.51891e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4759 | 1.4759 | 1.4759 | 0.0 | 96.58 Neigh | 0.0036688 | 0.0036688 | 0.0036688 | 0.0 | 0.24 Comm | 0.022759 | 0.022759 | 0.022759 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9203 ave 9203 max 9203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2469 -10.035045 -10.035045 67.213846 36.99607 36.422335 128.22313 -10.035045 0 2470 -10.035045 -10.035045 67.213846 36.99607 36.422335 128.22313 -10.035045 0 Loop time of 1.53424 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 = -10.0350446756 -10.0350446756 -10.0350446756 Force two-norm initial, final = 0.40142 0.40142 Force max component initial, final = 0.336608 0.336608 Final line search alpha, max atom move = 5.66637e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 96.57 Neigh | 0.0037763 | 0.0037763 | 0.0037763 | 0.0 | 0.25 Comm | 0.022877 | 0.022877 | 0.022877 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68458 ave 68458 max 68458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68458 Ave neighs/atom = 590.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2470 -10.039862 -10.039862 57.333276 37.483511 36.479847 98.03647 -10.039862 0 2471 -10.039862 -10.039862 57.333276 37.483511 36.479847 98.03647 -10.039862 0 Loop time of 1.53266 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 = -10.0398615737 -10.0398615737 -10.0398615737 Force two-norm initial, final = 0.344686 0.344686 Force max component initial, final = 0.257363 0.257363 Final line search alpha, max atom move = 7.41112e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 93.91 Neigh | 0.024161 | 0.024161 | 0.024161 | 0.0 | 1.58 Comm | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.06672 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 2471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2471 -10.044166 -10.044166 48.435163 37.263396 36.65809 71.384003 -10.044166 0 2472 -10.044166 -10.044166 48.435163 37.263396 36.65809 71.384003 -10.044166 0 Loop time of 1.5112 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 = -10.0441657047 -10.0441657047 -10.0441657047 Force two-norm initial, final = 0.303388 0.303388 Force max component initial, final = 0.187396 0.187396 Final line search alpha, max atom move = 1.01782e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4631 | 1.4631 | 1.4631 | 0.0 | 96.82 Neigh | 0.003598 | 0.003598 | 0.003598 | 0.0 | 0.24 Comm | 0.039095 | 0.039095 | 0.039095 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.005358 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2472 -10.047701 -10.047701 40.882333 36.647522 37.015153 48.984325 -10.047701 0 2473 -10.047701 -10.047701 40.882333 36.647522 37.015153 48.984325 -10.047701 0 Loop time of 1.53308 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 = -10.0477005438 -10.0477005438 -10.0477005438 Force two-norm initial, final = 0.278104 0.278104 Force max component initial, final = 0.128592 0.128592 Final line search alpha, max atom move = 1.48325e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 94.19 Neigh | 0.044424 | 0.044424 | 0.044424 | 0.0 | 2.90 Comm | 0.018724 | 0.018724 | 0.018724 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68446 ave 68446 max 68446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68446 Ave neighs/atom = 590.052 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 : 2473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2473 -10.0506 -10.0506 34.676501 35.581313 37.522999 30.925189 -10.0506 0 2474 -10.0506 -10.0506 34.676501 35.581313 37.522999 30.925189 -10.0506 0 Loop time of 1.59712 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 = -10.0505999355 -10.0505999355 -10.0505999355 Force two-norm initial, final = 0.265636 0.265636 Force max component initial, final = 0.0985045 0.0985045 Final line search alpha, max atom move = 9.68153e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 94.40 Neigh | 0.04038 | 0.04038 | 0.04038 | 0.0 | 2.53 Comm | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.04646 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68526 ave 68526 max 68526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68526 Ave neighs/atom = 590.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2474 -10.052749 -10.052749 29.948816 34.284121 38.251258 17.311069 -10.052749 0 2475 -10.052749 -10.052749 29.948816 34.284121 38.251258 17.311069 -10.052749 0 Loop time of 1.57767 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 = -10.0527486853 -10.0527486853 -10.0527486853 Force two-norm initial, final = 0.261748 0.261748 Force max component initial, final = 0.100416 0.100416 Final line search alpha, max atom move = 9.49721e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020442 | 0.020442 | 0.020442 | 0.0 | 1.30 Other | | 0.0262 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2475 -10.054217 -10.054217 26.635565 32.789205 39.188214 7.9292772 -10.054217 0 2476 -10.054217 -10.054217 26.635565 32.789205 39.188214 7.9292772 -10.054217 0 Loop time of 1.58007 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 = -10.054216727 -10.054216727 -10.054216727 Force two-norm initial, final = 0.261996 0.261996 Force max component initial, final = 0.102876 0.102876 Final line search alpha, max atom move = 9.27014e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021882 | 0.0021882 | 0.0021882 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Other | | 0.02605 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2476 -10.055124 -10.055124 24.588837 31.221994 40.325162 2.2193557 -10.055124 0 2477 -10.055124 -10.055124 24.588837 31.221994 40.325162 2.2193557 -10.055124 0 Loop time of 1.57892 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 = -10.0551243752 -10.0551243752 -10.0551243752 Force two-norm initial, final = 0.263408 0.263408 Force max component initial, final = 0.105861 0.105861 Final line search alpha, max atom move = 9.00877e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020468 | 0.020468 | 0.020468 | 0.0 | 1.30 Other | | 0.04659 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2477 -10.055337 -10.055337 23.817893 29.942248 41.678353 -0.16692032 -10.055337 0 2478 -10.055337 -10.055337 23.817893 29.942248 41.678353 -0.16692032 -10.055337 0 Loop time of 1.50289 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 = -10.0553368197 -10.0553368197 -10.0553368197 Force two-norm initial, final = 0.264796 0.264796 Force max component initial, final = 0.109413 0.109413 Final line search alpha, max atom move = 1.74326e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.04206 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2478 -10.055349 -10.055349 23.731461 29.951075 41.719526 -0.47621796 -10.055349 0 2479 -10.055349 -10.055349 23.731461 29.951075 41.719526 -0.47621796 -10.055349 0 Loop time of 1.50456 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 = -10.055348833 -10.055348833 -10.055348833 Force two-norm initial, final = 0.264975 0.264975 Force max component initial, final = 0.109521 0.109521 Final line search alpha, max atom move = 1.74154e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.03821 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2479 -10.055355 -10.055355 23.718951 28.474214 43.19656 -0.51392128 -10.055355 0 2480 -10.055355 -10.055355 23.718951 28.474214 43.19656 -0.51392128 -10.055355 0 Loop time of 1.48711 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 = -10.055355329 -10.055355329 -10.055355329 Force two-norm initial, final = 0.265499 0.265499 Force max component initial, final = 0.113399 0.113399 Final line search alpha, max atom move = 1.68199e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.402 | 1.402 | 1.402 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.06662 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2480 -10.055278 -10.055278 24.254066 26.923604 44.57708 1.2615135 -10.055278 0 2481 -10.055278 -10.055278 24.254066 26.923604 44.57708 1.2615135 -10.055278 0 Loop time of 1.50774 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 = -10.055277983 -10.055277983 -10.055277983 Force two-norm initial, final = 0.265198 0.265198 Force max component initial, final = 0.117023 0.117023 Final line search alpha, max atom move = 1.6299e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021181 | 0.0021181 | 0.0021181 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2481 -10.054829 -10.054829 25.404063 25.68194 46.048874 4.4813744 -10.054829 0 2482 -10.054829 -10.054829 25.404063 25.68194 46.048874 4.4813744 -10.054829 0 Loop time of 1.483 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 = -10.0548286873 -10.0548286873 -10.0548286873 Force two-norm initial, final = 0.265023 0.265023 Force max component initial, final = 0.120886 0.120886 Final line search alpha, max atom move = 1.5778e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.04604 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2482 -10.054226 -10.054226 26.848072 24.607851 47.572552 8.3638137 -10.054226 0 2483 -10.054226 -10.054226 26.848072 24.607851 47.572552 8.3638137 -10.054226 0 Loop time of 1.50783 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 = -10.0542259258 -10.0542259258 -10.0542259258 Force two-norm initial, final = 0.265264 0.265264 Force max component initial, final = 0.124886 0.124886 Final line search alpha, max atom move = 1.52727e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.484 | 1.484 | 1.484 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02166 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2483 -10.053587 -10.053587 28.348925 23.712215 48.977493 12.357068 -10.053587 0 2484 -10.053587 -10.053587 28.348925 23.712215 48.977493 12.357068 -10.053587 0 Loop time of 1.50874 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 = -10.053586819 -10.053586819 -10.053586819 Force two-norm initial, final = 0.265953 0.265953 Force max component initial, final = 0.128575 0.128575 Final line search alpha, max atom move = 1.48346e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4848 | 1.4848 | 1.4848 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Other | | 0.005438 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2484 -10.052976 -10.052976 29.724617 23.011565 50.1514 16.010886 -10.052976 0 2485 -10.052976 -10.052976 29.724617 23.011565 50.1514 16.010886 -10.052976 0 Loop time of 1.50813 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 = -10.0529757906 -10.0529757906 -10.0529757906 Force two-norm initial, final = 0.266979 0.266979 Force max component initial, final = 0.131656 0.131656 Final line search alpha, max atom move = 1.44873e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.005351 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485 -10.052643 -10.052643 30.674777 22.420946 50.96659 18.636793 -10.052643 0 2486 -10.052643 -10.052643 30.674777 22.420946 50.96659 18.636793 -10.052643 0 Loop time of 1.48901 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 = -10.0526428282 -10.0526428282 -10.0526428282 Force two-norm initial, final = 0.267816 0.267816 Force max component initial, final = 0.133796 0.133796 Final line search alpha, max atom move = 1.42556e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02585 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2486 -10.05238 -10.05238 31.277679 22.154848 51.457775 20.220416 -10.05238 0 2487 -10.05238 -10.05238 31.277679 22.154848 51.457775 20.220416 -10.05238 0 Loop time of 1.48965 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 = -10.0523800493 -10.0523800493 -10.0523800493 Force two-norm initial, final = 0.268498 0.268498 Force max component initial, final = 0.135086 0.135086 Final line search alpha, max atom move = 1.41195e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2487 -10.052295 -10.052295 31.406077 22.159877 51.585286 20.473069 -10.052295 0 2488 -10.052295 -10.052295 31.406077 22.159877 51.585286 20.473069 -10.052295 0 Loop time of 1.50882 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 = -10.0522953657 -10.0522953657 -10.0522953657 Force two-norm initial, final = 0.268707 0.268707 Force max component initial, final = 0.13542 0.13542 Final line search alpha, max atom move = 1.40846e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022586 | 0.022586 | 0.022586 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.04216 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2488 -10.052438 -10.052438 31.015672 22.404471 51.275037 19.367507 -10.052438 0 2489 -10.052438 -10.052438 31.015672 22.404471 51.275037 19.367507 -10.052438 0 Loop time of 1.50901 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 = -10.0524377088 -10.0524377088 -10.0524377088 Force two-norm initial, final = 0.26829 0.26829 Force max component initial, final = 0.134606 0.134606 Final line search alpha, max atom move = 1.41699e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 2489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2489 -10.052864 -10.052864 30.094616 22.812159 50.559289 16.912399 -10.052864 0 2490 -10.052864 -10.052864 30.094616 22.812159 50.559289 16.912399 -10.052864 0 Loop time of 1.51024 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 = -10.0528639333 -10.0528639333 -10.0528639333 Force two-norm initial, final = 0.267347 0.267347 Force max component initial, final = 0.132727 0.132727 Final line search alpha, max atom move = 1.43705e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04296 | 0.04296 | 0.04296 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2490 -10.053532 -10.053532 28.742659 23.345019 49.435603 13.447356 -10.053532 0 2491 -10.053532 -10.053532 28.742659 23.345019 49.435603 13.447356 -10.053532 0 Loop time of 1.51085 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 = -10.0535321743 -10.0535321743 -10.0535321743 Force two-norm initial, final = 0.266144 0.266144 Force max component initial, final = 0.129777 0.129777 Final line search alpha, max atom move = 1.46971e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4666 | 1.4666 | 1.4666 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.04211 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2491 -10.054336 -10.054336 27.140483 24.029101 48.009682 9.382665 -10.054336 0 2492 -10.054336 -10.054336 27.140483 24.029101 48.009682 9.382665 -10.054336 0 Loop time of 1.50798 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 = -10.0543362789 -10.0543362789 -10.0543362789 Force two-norm initial, final = 0.265104 0.265104 Force max component initial, final = 0.126034 0.126034 Final line search alpha, max atom move = 1.51336e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021117 | 0.0021117 | 0.0021117 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2492 -10.054999 -10.054999 25.624388 25.025017 46.502194 5.3459526 -10.054999 0 2493 -10.054999 -10.054999 25.624388 25.025017 46.502194 5.3459526 -10.054999 0 Loop time of 1.50952 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 = -10.0549994647 -10.0549994647 -10.0549994647 Force two-norm initial, final = 0.264707 0.264707 Force max component initial, final = 0.122076 0.122076 Final line search alpha, max atom move = 1.56242e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4202 | 1.4202 | 1.4202 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042972 | 0.042972 | 0.042972 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2493 -10.055664 -10.055664 24.229333 26.14683 44.851087 1.6900833 -10.055664 0 2494 -10.055664 -10.055664 24.229333 26.14683 44.851087 1.6900833 -10.055664 0 Loop time of 1.50888 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 = -10.0556641678 -10.0556641678 -10.0556641678 Force two-norm initial, final = 0.264589 0.264589 Force max component initial, final = 0.117742 0.117742 Final line search alpha, max atom move = 1.61994e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2494 -10.055951 -10.055951 23.39738 27.518409 43.354708 -0.68097883 -10.055951 0 2495 -10.055951 -10.055951 23.39738 27.518409 43.354708 -0.68097883 -10.055951 0 Loop time of 1.50947 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 = -10.0559510333 -10.0559510333 -10.0559510333 Force two-norm initial, final = 0.264801 0.264801 Force max component initial, final = 0.113814 0.113814 Final line search alpha, max atom move = 1.67585e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4815 | 1.4815 | 1.4815 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02573 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 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 : 2495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2495 -10.056034 -10.056034 23.149913 29.021139 41.855794 -1.4271931 -10.056034 0 2496 -10.056034 -10.056034 23.149913 29.021139 41.855794 -1.4271931 -10.056034 0 Loop time of 1.51044 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 = -10.0560341783 -10.0560341783 -10.0560341783 Force two-norm initial, final = 0.264565 0.264565 Force max component initial, final = 0.109879 0.109879 Final line search alpha, max atom move = 1.73587e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Other | | 0.005424 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 2496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2496 -10.055906 -10.055906 23.638745 30.394589 40.436609 0.085037802 -10.055906 0 2497 -10.055906 -10.055906 23.638745 30.394589 40.436609 0.085037802 -10.055906 0 Loop time of 1.50986 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 = -10.0559063055 -10.0559063055 -10.0559063055 Force two-norm initial, final = 0.263418 0.263418 Force max component initial, final = 0.106153 0.106153 Final line search alpha, max atom move = 1.79679e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4818 | 1.4818 | 1.4818 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021586 | 0.0021586 | 0.0021586 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2497 -10.055078 -10.055078 25.366532 32.078258 39.239042 4.7822953 -10.055078 0 2498 -10.055078 -10.055078 25.366532 32.078258 39.239042 4.7822953 -10.055078 0 Loop time of 1.5796 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 = -10.0550779642 -10.0550779642 -10.0550779642 Force two-norm initial, final = 0.261975 0.261975 Force max component initial, final = 0.103009 0.103009 Final line search alpha, max atom move = 9.25813e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5716 | 1.5716 | 1.5716 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022228 | 0.0022228 | 0.0022228 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.00 Other | | 0.005724 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2498 -10.053796 -10.053796 28.249914 33.638 38.228334 12.883407 -10.053796 0 2499 -10.053796 -10.053796 28.249914 33.638 38.228334 12.883407 -10.053796 0 Loop time of 1.60146 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 = -10.0537960001 -10.0537960001 -10.0537960001 Force two-norm initial, final = 0.26093 0.26093 Force max component initial, final = 0.100356 0.100356 Final line search alpha, max atom move = 9.5029e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5731 | 1.5731 | 1.5731 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022608 | 0.022608 | 0.022608 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.005663 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2499 -10.051832 -10.051832 32.533502 35.079612 37.431078 25.089815 -10.051832 0 2500 -10.051832 -10.051832 32.533502 35.079612 37.431078 25.089815 -10.051832 0 Loop time of 1.58346 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 = -10.0518322055 -10.0518322055 -10.0518322055 Force two-norm initial, final = 0.262825 0.262825 Force max component initial, final = 0.0982632 0.0982632 Final line search alpha, max atom move = 9.70531e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 97.97 Neigh | 0.0037208 | 0.0037208 | 0.0037208 | 0.0 | 0.23 Comm | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02601 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68554 ave 68554 max 68554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68554 Ave neighs/atom = 590.983 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 : 2500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2500 -10.049156 -10.049156 38.268833 36.333752 36.813186 41.65956 -10.049156 0 2501 -10.049156 -10.049156 38.268833 36.333752 36.813186 41.65956 -10.049156 0 Loop time of 1.60001 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 = -10.0491557854 -10.0491557854 -10.0491557854 Force two-norm initial, final = 0.271646 0.271646 Force max component initial, final = 0.109364 0.109364 Final line search alpha, max atom move = 8.72021e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5471 | 1.5471 | 1.5471 | 0.0 | 96.69 Neigh | 0.0039642 | 0.0039642 | 0.0039642 | 0.0 | 0.25 Comm | 0.043141 | 0.043141 | 0.043141 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.005742 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 2501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2501 -10.045766 -10.045766 45.433368 37.22922 36.389536 62.681347 -10.045766 0 2502 -10.045766 -10.045766 45.433368 37.22922 36.389536 62.681347 -10.045766 0 Loop time of 1.53552 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 = -10.0457661187 -10.0457661187 -10.0457661187 Force two-norm initial, final = 0.292068 0.292068 Force max component initial, final = 0.16455 0.16455 Final line search alpha, max atom move = 1.15913e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4299 | 1.4299 | 1.4299 | 0.0 | 93.12 Neigh | 0.040421 | 0.040421 | 0.040421 | 0.0 | 2.63 Comm | 0.022821 | 0.022821 | 0.022821 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.04233 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 2502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2502 -10.041651 -10.041651 53.954816 37.623853 36.156266 88.08433 -10.041651 0 2503 -10.041651 -10.041651 53.954816 37.623853 36.156266 88.08433 -10.041651 0 Loop time of 1.52986 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 = -10.0416513573 -10.0416513573 -10.0416513573 Force two-norm initial, final = 0.327856 0.327856 Force max component initial, final = 0.231237 0.231237 Final line search alpha, max atom move = 8.24846e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4364 | 1.4364 | 1.4364 | 0.0 | 93.89 Neigh | 0.044647 | 0.044647 | 0.044647 | 0.0 | 2.92 Comm | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2503 -10.037125 -10.037125 63.449918 37.210051 35.98033 117.15937 -10.037125 0 2504 -10.037125 -10.037125 63.449918 37.210051 35.98033 117.15937 -10.037125 0 Loop time of 1.52937 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 = -10.0371250658 -10.0371250658 -10.0371250658 Force two-norm initial, final = 0.379252 0.379252 Force max component initial, final = 0.307564 0.307564 Final line search alpha, max atom move = 6.20147e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4444 | 1.4444 | 1.4444 | 0.0 | 94.45 Neigh | 0.003731 | 0.003731 | 0.003731 | 0.0 | 0.24 Comm | 0.0023422 | 0.0023422 | 0.0023422 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.07882 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2504 -10.03214 -10.03214 73.746056 36.223191 35.894084 149.12089 -10.03214 0 2505 -10.03214 -10.03214 73.746056 36.223191 35.894084 149.12089 -10.03214 0 Loop time of 1.53023 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 = -10.032140439 -10.032140439 -10.032140439 Force two-norm initial, final = 0.444501 0.444501 Force max component initial, final = 0.391469 0.391469 Final line search alpha, max atom move = 4.87229e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 94.18 Neigh | 0.044568 | 0.044568 | 0.044568 | 0.0 | 2.91 Comm | 0.0023415 | 0.0023415 | 0.0023415 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.04216 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9279 ave 9279 max 9279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68510 ave 68510 max 68510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68510 Ave neighs/atom = 590.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2505 -10.026776 -10.026776 84.516061 34.633699 35.93883 182.97565 -10.026776 0 2506 -10.026776 -10.026776 84.516061 34.633699 35.93883 182.97565 -10.026776 0 Loop time of 1.52846 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 = -10.0267760204 -10.0267760204 -10.0267760204 Force two-norm initial, final = 0.519961 0.519961 Force max component initial, final = 0.480343 0.480343 Final line search alpha, max atom move = 3.9708e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 96.84 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 2.64 Comm | 0.0024102 | 0.0024102 | 0.0024102 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.005419 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68522 ave 68522 max 68522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68522 Ave neighs/atom = 590.707 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 : 2506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2506 -10.021559 -10.021559 95.043842 32.448907 35.980537 216.70208 -10.021559 0 2507 -10.021559 -10.021559 95.043842 32.448907 35.980537 216.70208 -10.021559 0 Loop time of 1.5298 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 = -10.0215586639 -10.0215586639 -10.0215586639 Force two-norm initial, final = 0.59914 0.59914 Force max component initial, final = 0.568881 0.568881 Final line search alpha, max atom move = 3.35281e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 94.17 Neigh | 0.040508 | 0.040508 | 0.040508 | 0.0 | 2.65 Comm | 0.0023985 | 0.0023985 | 0.0023985 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68490 ave 68490 max 68490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68490 Ave neighs/atom = 590.431 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 : 2507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2507 -10.016615 -10.016615 104.88968 30.04053 36.046106 248.5824 -10.016615 0 2508 -10.016615 -10.016615 104.88968 30.04053 36.046106 248.5824 -10.016615 0 Loop time of 1.60371 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 = -10.0166150184 -10.0166150184 -10.0166150184 Force two-norm initial, final = 0.676518 0.676518 Force max component initial, final = 0.652573 0.652573 Final line search alpha, max atom move = 1.46141e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 91.62 Neigh | 0.044545 | 0.044545 | 0.044545 | 0.0 | 2.78 Comm | 0.0024896 | 0.0024896 | 0.0024896 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020489 | 0.020489 | 0.020489 | 0.0 | 1.28 Other | | 0.06686 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2508 -10.012343 -10.012343 113.40423 27.580669 36.113121 276.51889 -10.012343 0 2509 -10.012343 -10.012343 113.40423 27.580669 36.113121 276.51889 -10.012343 0 Loop time of 1.604 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 = -10.0123428208 -10.0123428208 -10.0123428208 Force two-norm initial, final = 0.745723 0.745723 Force max component initial, final = 0.725911 0.725911 Final line search alpha, max atom move = 1.31376e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5306 | 1.5306 | 1.5306 | 0.0 | 95.42 Neigh | 0.044578 | 0.044578 | 0.044578 | 0.0 | 2.78 Comm | 0.0024967 | 0.0024967 | 0.0024967 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.02625 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68418 ave 68418 max 68418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68418 Ave neighs/atom = 589.81 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 : 2509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2509 -10.008963 -10.008963 120.09913 25.415397 36.26732 298.61467 -10.008963 0 2510 -10.008963 -10.008963 120.09913 25.415397 36.26732 298.61467 -10.008963 0 Loop time of 1.59855 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 = -10.0089632764 -10.0089632764 -10.0089632764 Force two-norm initial, final = 0.801197 0.801197 Force max component initial, final = 0.783916 0.783916 Final line search alpha, max atom move = 1.21655e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5704 | 1.5704 | 1.5704 | 0.0 | 98.24 Neigh | 0.020092 | 0.020092 | 0.020092 | 0.0 | 1.26 Comm | 0.0024056 | 0.0024056 | 0.0024056 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.005606 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68434 ave 68434 max 68434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68434 Ave neighs/atom = 589.948 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 : 2510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2510 -10.006716 -10.006716 124.52903 23.874009 36.428896 313.28418 -10.006716 0 2511 -10.006716 -10.006716 124.52903 23.874009 36.428896 313.28418 -10.006716 0 Loop time of 1.59965 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 = -10.0067158058 -10.0067158058 -10.0067158058 Force two-norm initial, final = 0.838329 0.838329 Force max component initial, final = 0.822426 0.822426 Final line search alpha, max atom move = 1.15959e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5346 | 1.5346 | 1.5346 | 0.0 | 95.94 Neigh | 0.040506 | 0.040506 | 0.040506 | 0.0 | 2.53 Comm | 0.0024505 | 0.0024505 | 0.0024505 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Other | | 0.02202 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2511 -10.005823 -10.005823 126.34536 23.170375 36.416708 319.449 -10.005823 0 2512 -10.005823 -10.005823 126.34536 23.170375 36.416708 319.449 -10.005823 0 Loop time of 1.60175 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 = -10.0058227175 -10.0058227175 -10.0058227175 Force two-norm initial, final = 0.853963 0.853963 Force max component initial, final = 0.83861 0.83861 Final line search alpha, max atom move = 1.13721e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 96.95 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 0.23 Comm | 0.0025387 | 0.0025387 | 0.0025387 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.04244 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2512 -10.006212 -10.006212 125.52671 23.543904 36.420009 316.61622 -10.006212 0 2513 -10.006212 -10.006212 125.52671 23.543904 36.420009 316.61622 -10.006212 0 Loop time of 1.60169 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 = -10.0062120227 -10.0062120227 -10.0062120227 Force two-norm initial, final = 0.846783 0.846783 Force max component initial, final = 0.831173 0.831173 Final line search alpha, max atom move = 1.14738e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 96.70 Neigh | 0.044493 | 0.044493 | 0.044493 | 0.0 | 2.78 Comm | 0.0025582 | 0.0025582 | 0.0025582 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005826 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2513 -10.008052 -10.008052 121.97975 24.60319 36.373709 304.96236 -10.008052 0 2514 -10.008052 -10.008052 121.97975 24.60319 36.373709 304.96236 -10.008052 0 Loop time of 1.60667 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 = -10.0080523304 -10.0080523304 -10.0080523304 Force two-norm initial, final = 0.817217 0.817217 Force max component initial, final = 0.80058 0.80058 Final line search alpha, max atom move = 1.19123e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5174 | 1.5174 | 1.5174 | 0.0 | 94.45 Neigh | 0.044375 | 0.044375 | 0.044375 | 0.0 | 2.76 Comm | 0.002511 | 0.002511 | 0.002511 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Other | | 0.0423 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2514 -10.010934 -10.010934 116.15921 26.583311 36.375414 285.51891 -10.010934 0 2515 -10.010934 -10.010934 116.15921 26.583311 36.375414 285.51891 -10.010934 0 Loop time of 1.60032 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 = -10.0109338796 -10.0109338796 -10.0109338796 Force two-norm initial, final = 0.768284 0.768284 Force max component initial, final = 0.749537 0.749537 Final line search alpha, max atom move = 1.27235e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 94.40 Neigh | 0.040478 | 0.040478 | 0.040478 | 0.0 | 2.53 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.02613 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68422 ave 68422 max 68422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68422 Ave neighs/atom = 589.845 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 : 2515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2515 -10.014843 -10.014843 108.31005 28.992093 36.330576 259.60748 -10.014843 0 2516 -10.014843 -10.014843 108.31005 28.992093 36.330576 259.60748 -10.014843 0 Loop time of 1.59965 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 = -10.0148430713 -10.0148430713 -10.0148430713 Force two-norm initial, final = 0.703758 0.703758 Force max component initial, final = 0.681515 0.681515 Final line search alpha, max atom move = 1.39934e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5266 | 1.5266 | 1.5266 | 0.0 | 95.43 Neigh | 0.044603 | 0.044603 | 0.044603 | 0.0 | 2.79 Comm | 0.0228 | 0.0228 | 0.0228 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.005614 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68410 ave 68410 max 68410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68410 Ave neighs/atom = 589.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2516 -10.019513 -10.019513 98.937871 31.459621 36.342894 229.0111 -10.019513 0 2517 -10.019513 -10.019513 98.937871 31.459621 36.342894 229.0111 -10.019513 0 Loop time of 1.59859 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 = -10.0195127832 -10.0195127832 -10.0195127832 Force two-norm initial, final = 0.628882 0.628882 Force max component initial, final = 0.601194 0.601194 Final line search alpha, max atom move = 1.5863e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 94.66 Neigh | 0.040266 | 0.040266 | 0.040266 | 0.0 | 2.52 Comm | 0.0024846 | 0.0024846 | 0.0024846 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.04247 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68394 ave 68394 max 68394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68394 Ave neighs/atom = 589.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2517 -10.024608 -10.024608 88.638231 33.786309 36.277545 195.85084 -10.024608 0 2518 -10.024608 -10.024608 88.638231 33.786309 36.277545 195.85084 -10.024608 0 Loop time of 1.52898 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 = -10.0246076303 -10.0246076303 -10.0246076303 Force two-norm initial, final = 0.549935 0.549935 Force max component initial, final = 0.514143 0.514143 Final line search alpha, max atom move = 3.70976e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3746 | 1.3746 | 1.3746 | 0.0 | 89.90 Neigh | 0.044443 | 0.044443 | 0.044443 | 0.0 | 2.91 Comm | 0.022821 | 0.022821 | 0.022821 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.08704 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68378 ave 68378 max 68378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68378 Ave neighs/atom = 589.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2518 -10.029835 -10.029835 77.981949 35.675955 36.290532 161.97936 -10.029835 0 2519 -10.029835 -10.029835 77.981949 35.675955 36.290532 161.97936 -10.029835 0 Loop time of 1.52829 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 = -10.0298346601 -10.0298346601 -10.0298346601 Force two-norm initial, final = 0.472804 0.472804 Force max component initial, final = 0.425224 0.425224 Final line search alpha, max atom move = 4.48551e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 94.17 Neigh | 0.040406 | 0.040406 | 0.040406 | 0.0 | 2.64 Comm | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.04624 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9203 ave 9203 max 9203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2519 -10.034971 -10.034971 67.466414 37.007748 36.279117 129.11238 -10.034971 0 2520 -10.034971 -10.034971 67.466414 37.007748 36.279117 129.11238 -10.034971 0 Loop time of 1.49982 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 = -10.034971446 -10.034971446 -10.034971446 Force two-norm initial, final = 0.40313 0.40313 Force max component initial, final = 0.338943 0.338943 Final line search alpha, max atom move = 5.62735e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4108 | 1.4108 | 1.4108 | 0.0 | 94.07 Neigh | 0.04026 | 0.04026 | 0.04026 | 0.0 | 2.68 Comm | 0.043203 | 0.043203 | 0.043203 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.005466 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68506 ave 68506 max 68506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68506 Ave neighs/atom = 590.569 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 : 2520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2520 -10.039795 -10.039795 57.548274 37.461577 36.364329 98.818917 -10.039795 0 2521 -10.039795 -10.039795 57.548274 37.461577 36.364329 98.818917 -10.039795 0 Loop time of 1.52663 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 = -10.0397949612 -10.0397949612 -10.0397949612 Force two-norm initial, final = 0.345942 0.345942 Force max component initial, final = 0.259417 0.259417 Final line search alpha, max atom move = 7.35244e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4538 | 1.4538 | 1.4538 | 0.0 | 95.23 Neigh | 0.003684 | 0.003684 | 0.003684 | 0.0 | 0.24 Comm | 0.0024486 | 0.0024486 | 0.0024486 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.06662 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68474 ave 68474 max 68474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68474 Ave neighs/atom = 590.293 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 : 2521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2521 -10.044057 -10.044057 48.647808 37.293621 36.585378 72.064426 -10.044057 0 2522 -10.044057 -10.044057 48.647808 37.293621 36.585378 72.064426 -10.044057 0 Loop time of 1.50394 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 = -10.0440569801 -10.0440569801 -10.0440569801 Force two-norm initial, final = 0.304281 0.304281 Force max component initial, final = 0.189182 0.189182 Final line search alpha, max atom move = 1.00821e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 96.53 Neigh | 0.0036511 | 0.0036511 | 0.0036511 | 0.0 | 0.24 Comm | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.04605 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68442 Ave neighs/atom = 590.017 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 : 2522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2522 -10.047708 -10.047708 40.971315 36.647356 36.908207 49.358383 -10.047708 0 2523 -10.047708 -10.047708 40.971315 36.647356 36.908207 49.358383 -10.047708 0 Loop time of 1.53286 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 = -10.0477077268 -10.0477077268 -10.0477077268 Force two-norm initial, final = 0.278316 0.278316 Force max component initial, final = 0.129574 0.129574 Final line search alpha, max atom move = 1.47201e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 95.51 Neigh | 0.040383 | 0.040383 | 0.040383 | 0.0 | 2.63 Comm | 0.0023966 | 0.0023966 | 0.0023966 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68450 ave 68450 max 68450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68450 Ave neighs/atom = 590.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2523 -10.050535 -10.050535 34.785085 35.613712 37.528002 31.213541 -10.050535 0 2524 -10.050535 -10.050535 34.785085 35.613712 37.528002 31.213541 -10.050535 0 Loop time of 1.58244 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 = -10.0505347552 -10.0505347552 -10.0505347552 Force two-norm initial, final = 0.265797 0.265797 Force max component initial, final = 0.0985176 0.0985176 Final line search alpha, max atom move = 9.68024e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.534 | 1.534 | 1.534 | 0.0 | 96.94 Neigh | 0.0035729 | 0.0035729 | 0.0035729 | 0.0 | 0.23 Comm | 0.002404 | 0.002404 | 0.002404 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.04239 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 2524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2524 -10.052709 -10.052709 30.003009 34.308201 38.259631 17.441196 -10.052709 0 2525 -10.052709 -10.052709 30.003009 34.308201 38.259631 17.441196 -10.052709 0 Loop time of 1.56261 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 = -10.0527088852 -10.0527088852 -10.0527088852 Force two-norm initial, final = 0.261787 0.261787 Force max component initial, final = 0.100438 0.100438 Final line search alpha, max atom move = 9.49513e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.518 | 1.518 | 1.518 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.02192 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 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 : 2525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2525 -10.054181 -10.054181 26.652194 32.817142 39.200765 7.9386752 -10.054181 0 2526 -10.054181 -10.054181 26.652194 32.817142 39.200765 7.9386752 -10.054181 0 Loop time of 1.55775 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 = -10.0541814637 -10.0541814637 -10.0541814637 Force two-norm initial, final = 0.262041 0.262041 Force max component initial, final = 0.102909 0.102909 Final line search alpha, max atom move = 9.26717e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Other | | 0.005672 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2526 -10.055132 -10.055132 24.539994 31.228048 40.335388 2.0565452 -10.055132 0 2527 -10.055132 -10.055132 24.539994 31.228048 40.335388 2.0565452 -10.055132 0 Loop time of 1.57889 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 = -10.0551320641 -10.0551320641 -10.0551320641 Force two-norm initial, final = 0.26348 0.26348 Force max component initial, final = 0.105888 0.105888 Final line search alpha, max atom move = 9.00649e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5302 | 1.5302 | 1.5302 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Other | | 0.04643 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2527 -10.055347 -10.055347 23.736441 29.967703 41.704222 -0.46260045 -10.055347 0 2528 -10.055347 -10.055347 23.736441 29.967703 41.704222 -0.46260045 -10.055347 0 Loop time of 1.50323 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 = -10.0553465996 -10.0553465996 -10.0553465996 Force two-norm initial, final = 0.264965 0.264965 Force max component initial, final = 0.109481 0.109481 Final line search alpha, max atom move = 1.74217e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.06668 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:06:39 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 Created orthogonal box = (0 0 0) to (6.42608 3.7101 175.698) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5681 7.42019 9.08784 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 1 1 21 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.9360282 -9.9360282 335.14869 -26.857767 -26.857767 1059.1616 -9.9360282 0 8 -10.061249 -10.061249 25.654882 38.176713 38.176713 0.61122077 -10.061249 0 Loop time of 2.02827 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 = -9.9360281623 -10.0612491541 -10.0612491541 Force two-norm initial, final = 2.91776 0.164699 Force max component initial, final = 2.76918 0.100259 Final line search alpha, max atom move = 2.33364e-07 2.33969e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9469 | 1.9469 | 1.9469 | 0.0 | 95.99 Neigh | 0.070651 | 0.070651 | 0.070651 | 0.0 | 3.48 Comm | 0.0034995 | 0.0034995 | 0.0034995 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007256 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 -10.094845 -10.094845 -41.337834 45.710262 39.309077 -209.03284 -10.094845 0 10 -10.09621 -10.09621 32.350365 35.012487 33.238023 28.800584 -10.09621 0 Loop time of 1.60255 on 1 procs for 2 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0948449587 -10.096209704 -10.096209704 Force two-norm initial, final = 0.59158 0.218437 Force max component initial, final = 0.548364 0.0915379 Final line search alpha, max atom move = 1.78821e-07 1.63689e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 95.67 Neigh | 0.04058 | 0.04058 | 0.04058 | 0.0 | 2.53 Comm | 0.023005 | 0.023005 | 0.023005 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005801 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 -10.096123 -10.096123 32.448929 33.477104 35.006516 28.863167 -10.096123 0 11 -10.096123 -10.096123 32.448929 33.477104 35.006516 28.863167 -10.096123 0 Loop time of 1.50925 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 = -10.0961225711 -10.0961225711 -10.0961225711 Force two-norm initial, final = 0.218686 0.218686 Force max component initial, final = 0.0916059 0.0916059 Final line search alpha, max atom move = 2.08212e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3995 | 1.3995 | 1.3995 | 0.0 | 92.73 Neigh | 0.040558 | 0.040558 | 0.040558 | 0.0 | 2.69 Comm | 0.0024529 | 0.0024529 | 0.0024529 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Other | | 0.06667 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 -10.096113 -10.096113 32.555971 31.712828 36.759679 29.195406 -10.096113 0 12 -10.096113 -10.096113 32.555971 31.712828 36.759679 29.195406 -10.096113 0 Loop time of 1.50243 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 = -10.0961133672 -10.0961133672 -10.0961133672 Force two-norm initial, final = 0.219157 0.219157 Force max component initial, final = 0.0961936 0.0961936 Final line search alpha, max atom move = 1.98282e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4908 | 1.4908 | 1.4908 | 0.0 | 99.23 Neigh | 0.0037649 | 0.0037649 | 0.0037649 | 0.0 | 0.25 Comm | 0.0023916 | 0.0023916 | 0.0023916 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.005415 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 -10.095928 -10.095928 32.862722 30.013027 38.641099 29.93404 -10.095928 0 13 -10.095928 -10.095928 32.862722 30.013027 38.641099 29.93404 -10.095928 0 Loop time of 1.50433 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 = -10.0959276452 -10.0959276452 -10.0959276452 Force two-norm initial, final = 0.220414 0.220414 Force max component initial, final = 0.101117 0.101117 Final line search alpha, max atom move = 1.88628e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4354 | 1.4354 | 1.4354 | 0.0 | 95.42 Neigh | 0.020141 | 0.020141 | 0.020141 | 0.0 | 1.34 Comm | 0.022782 | 0.022782 | 0.022782 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.02594 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 -10.095726 -10.095726 33.242964 28.331194 40.454872 30.942825 -10.095726 0 14 -10.095726 -10.095726 33.242964 28.331194 40.454872 30.942825 -10.095726 0 Loop time of 1.49971 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 = -10.0957263414 -10.0957263414 -10.0957263414 Force two-norm initial, final = 0.222069 0.222069 Force max component initial, final = 0.105863 0.105863 Final line search alpha, max atom move = 1.80171e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4309 | 1.4309 | 1.4309 | 0.0 | 95.41 Neigh | 0.0038149 | 0.0038149 | 0.0038149 | 0.0 | 0.25 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 -10.095473 -10.095473 33.721354 26.669643 42.284371 32.210046 -10.095473 0 15 -10.095473 -10.095473 33.721354 26.669643 42.284371 32.210046 -10.095473 0 Loop time of 1.50548 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 = -10.0954729448 -10.0954729448 -10.0954729448 Force two-norm initial, final = 0.224224 0.224224 Force max component initial, final = 0.110651 0.110651 Final line search alpha, max atom move = 1.72376e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4326 | 1.4326 | 1.4326 | 0.0 | 95.16 Neigh | 0.044557 | 0.044557 | 0.044557 | 0.0 | 2.96 Comm | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 -10.09522 -10.09522 34.2546 25.026862 44.127683 33.609254 -10.09522 0 16 -10.09522 -10.09522 34.2546 25.026862 44.127683 33.609254 -10.09522 0 Loop time of 1.55981 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 = -10.0952198471 -10.0952198471 -10.0952198471 Force two-norm initial, final = 0.226762 0.226762 Force max component initial, final = 0.115474 0.115474 Final line search alpha, max atom move = 1.65175e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4784 | 1.4784 | 1.4784 | 0.0 | 94.78 Neigh | 0.020182 | 0.020182 | 0.020182 | 0.0 | 1.29 Comm | 0.039243 | 0.039243 | 0.039243 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.02193 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9282 ave 9282 max 9282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 -10.095079 -10.095079 34.754011 23.403978 45.849655 35.0084 -10.095079 0 17 -10.095079 -10.095079 34.754011 23.403978 45.849655 35.0084 -10.095079 0 Loop time of 1.51132 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 = -10.0950788396 -10.0950788396 -10.0950788396 Force two-norm initial, final = 0.229366 0.229366 Force max component initial, final = 0.11998 0.11998 Final line search alpha, max atom move = 1.58972e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 96.52 Neigh | 0.0038171 | 0.0038171 | 0.0038171 | 0.0 | 0.25 Comm | 0.0024078 | 0.0024078 | 0.0024078 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9252 ave 9252 max 9252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 -10.094687 -10.094687 35.493419 21.806064 47.714416 36.959776 -10.094687 0 18 -10.094687 -10.094687 35.493419 21.806064 47.714416 36.959776 -10.094687 0 Loop time of 1.51066 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 = -10.0946873244 -10.0946873244 -10.0946873244 Force two-norm initial, final = 0.232985 0.232985 Force max component initial, final = 0.12486 0.12486 Final line search alpha, max atom move = 1.52759e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.499 | 1.499 | 1.499 | 0.0 | 99.23 Neigh | 0.003773 | 0.003773 | 0.003773 | 0.0 | 0.25 Comm | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.005445 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 -10.094256 -10.094256 36.308806 20.230188 49.586737 39.109492 -10.094256 0 19 -10.094256 -10.094256 36.308806 20.230188 49.586737 39.109492 -10.094256 0 Loop time of 1.51085 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 = -10.0942556584 -10.0942556584 -10.0942556584 Force two-norm initial, final = 0.23709 0.23709 Force max component initial, final = 0.12976 0.12976 Final line search alpha, max atom move = 1.46991e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 96.53 Neigh | 0.0037811 | 0.0037811 | 0.0037811 | 0.0 | 0.25 Comm | 0.0023496 | 0.0023496 | 0.0023496 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 -10.093787 -10.093787 37.194655 18.676799 51.464369 41.442796 -10.093787 0 20 -10.093787 -10.093787 37.194655 18.676799 51.464369 41.442796 -10.093787 0 Loop time of 1.50682 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 = -10.0937867953 -10.0937867953 -10.0937867953 Force two-norm initial, final = 0.241671 0.241671 Force max component initial, final = 0.134673 0.134673 Final line search alpha, max atom move = 1.41628e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3933 | 1.3933 | 1.3933 | 0.0 | 92.46 Neigh | 0.024235 | 0.024235 | 0.024235 | 0.0 | 1.61 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.06652 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 -10.093284 -10.093284 38.145468 17.146361 53.344988 43.945055 -10.093284 0 21 -10.093284 -10.093284 38.145468 17.146361 53.344988 43.945055 -10.093284 0 Loop time of 1.55503 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 = -10.0932836716 -10.0932836716 -10.0932836716 Force two-norm initial, final = 0.246718 0.246718 Force max component initial, final = 0.139594 0.139594 Final line search alpha, max atom move = 1.36635e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5227 | 1.5227 | 1.5227 | 0.0 | 97.92 Neigh | 0.0038249 | 0.0038249 | 0.0038249 | 0.0 | 0.25 Comm | 0.0025094 | 0.0025094 | 0.0025094 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 Other | | 0.0259 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -10.092749 -10.092749 39.155773 15.63936 55.226197 46.601763 -10.092749 0 22 -10.092749 -10.092749 39.155773 15.63936 55.226197 46.601763 -10.092749 0 Loop time of 1.55639 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 = -10.0927492046 -10.0927492046 -10.0927492046 Force two-norm initial, final = 0.252212 0.252212 Force max component initial, final = 0.144517 0.144517 Final line search alpha, max atom move = 1.31981e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 92.95 Neigh | 0.040468 | 0.040468 | 0.040468 | 0.0 | 2.60 Comm | 0.0024843 | 0.0024843 | 0.0024843 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.0667 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 -10.092186 -10.092186 40.220128 14.156307 57.105533 49.398545 -10.092186 0 23 -10.092186 -10.092186 40.220128 14.156307 57.105533 49.398545 -10.092186 0 Loop time of 1.53627 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 = -10.09218629 -10.09218629 -10.09218629 Force two-norm initial, final = 0.258135 0.258135 Force max component initial, final = 0.149435 0.149435 Final line search alpha, max atom move = 1.27637e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4754 | 1.4754 | 1.4754 | 0.0 | 96.04 Neigh | 0.0038872 | 0.0038872 | 0.0038872 | 0.0 | 0.25 Comm | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.05451 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68726 ave 68726 max 68726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68726 Ave neighs/atom = 592.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -10.091598 -10.091598 41.333125 12.697742 58.980467 52.321168 -10.091598 0 24 -10.091598 -10.091598 41.333125 12.697742 58.980467 52.321168 -10.091598 0 Loop time of 1.55266 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 = -10.0915977999 -10.0915977999 -10.0915977999 Force two-norm initial, final = 0.264464 0.264464 Force max component initial, final = 0.154341 0.154341 Final line search alpha, max atom move = 1.2358e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 95.29 Neigh | 0.044546 | 0.044546 | 0.044546 | 0.0 | 2.87 Comm | 0.0023959 | 0.0023959 | 0.0023959 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02609 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68746 ave 68746 max 68746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68746 Ave neighs/atom = 592.638 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 -10.090987 -10.090987 42.489398 11.264239 60.848412 55.355543 -10.090987 0 25 -10.090987 -10.090987 42.489398 11.264239 60.848412 55.355543 -10.090987 0 Loop time of 1.53216 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 = -10.0909865804 -10.0909865804 -10.0909865804 Force two-norm initial, final = 0.271172 0.271172 Force max component initial, final = 0.15923 0.15923 Final line search alpha, max atom move = 1.19786e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4184 | 1.4184 | 1.4184 | 0.0 | 92.58 Neigh | 0.044589 | 0.044589 | 0.044589 | 0.0 | 2.91 Comm | 0.0023987 | 0.0023987 | 0.0023987 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.06666 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68746 ave 68746 max 68746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68746 Ave neighs/atom = 592.638 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 -10.090355 -10.090355 43.683626 9.8564092 62.70673 58.487738 -10.090355 0 26 -10.090355 -10.090355 43.683626 9.8564092 62.70673 58.487738 -10.090355 0 Loop time of 1.51189 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 = -10.0903554491 -10.0903554491 -10.0903554491 Force two-norm initial, final = 0.27823 0.27823 Force max component initial, final = 0.164092 0.164092 Final line search alpha, max atom move = 1.16236e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 96.78 Neigh | 0.003835 | 0.003835 | 0.003835 | 0.0 | 0.25 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.005543 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26 -10.089707 -10.089707 44.910539 8.4748979 64.552734 61.703987 -10.089707 0 27 -10.089707 -10.089707 44.910539 8.4748979 64.552734 61.703987 -10.089707 0 Loop time of 1.5111 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 = -10.0897071926 -10.0897071926 -10.0897071926 Force two-norm initial, final = 0.285606 0.285606 Force max component initial, final = 0.168923 0.168923 Final line search alpha, max atom move = 1.12912e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4791 | 1.4791 | 1.4791 | 0.0 | 97.88 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.25 Comm | 0.0024042 | 0.0024042 | 0.0024042 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.0258 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27 -10.089045 -10.089045 46.164927 7.1203914 66.383696 64.990694 -10.089045 0 28 -10.089045 -10.089045 46.164927 7.1203914 66.383696 64.990694 -10.089045 0 Loop time of 1.5305 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 = -10.0890445642 -10.0890445642 -10.0890445642 Force two-norm initial, final = 0.293267 0.293267 Force max component initial, final = 0.173714 0.173714 Final line search alpha, max atom move = 1.09798e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 94.17 Neigh | 0.04063 | 0.04063 | 0.04063 | 0.0 | 2.65 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28 -10.08837 -10.08837 47.44164 5.793615 68.196853 68.334453 -10.08837 0 29 -10.08837 -10.08837 47.44164 5.793615 68.196853 68.334453 -10.08837 0 Loop time of 1.52787 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 = -10.0883702811 -10.0883702811 -10.0883702811 Force two-norm initial, final = 0.301177 0.301177 Force max component initial, final = 0.178819 0.178819 Final line search alpha, max atom move = 1.06664e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 95.23 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.24 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29 -10.087687 -10.087687 48.735599 4.4953335 69.989414 71.722048 -10.087687 0 30 -10.087687 -10.087687 48.735599 4.4953335 69.989414 71.722048 -10.087687 0 Loop time of 1.52753 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 = -10.0876870213 -10.0876870213 -10.0876870213 Force two-norm initial, final = 0.309301 0.309301 Force max component initial, final = 0.187684 0.187684 Final line search alpha, max atom move = 1.01626e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 95.49 Neigh | 0.0037363 | 0.0037363 | 0.0037363 | 0.0 | 0.24 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Other | | 0.04223 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30 -10.086997 -10.086997 50.041798 3.2263505 71.758567 75.140476 -10.086997 0 31 -10.086997 -10.086997 50.041798 3.2263505 71.758567 75.140476 -10.086997 0 Loop time of 1.51087 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 = -10.0869974215 -10.0869974215 -10.0869974215 Force two-norm initial, final = 0.317601 0.317601 Force max component initial, final = 0.196629 0.196629 Final line search alpha, max atom move = 9.70022e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 94.38 Neigh | 0.00371 | 0.00371 | 0.00371 | 0.0 | 0.25 Comm | 0.022741 | 0.022741 | 0.022741 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Other | | 0.05836 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31 -10.086304 -10.086304 51.355313 1.9875072 73.501484 78.576948 -10.086304 0 32 -10.086304 -10.086304 51.355313 1.9875072 73.501484 78.576948 -10.086304 0 Loop time of 1.52677 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 = -10.0863040737 -10.0863040737 -10.0863040737 Force two-norm initial, final = 0.326039 0.326039 Force max component initial, final = 0.205622 0.205622 Final line search alpha, max atom move = 9.276e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4378 | 1.4378 | 1.4378 | 0.0 | 94.18 Neigh | 0.024152 | 0.024152 | 0.024152 | 0.0 | 1.58 Comm | 0.04317 | 0.04317 | 0.04317 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.02156 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32 -10.08561 -10.08561 52.671308 0.77968042 75.215331 82.018913 -10.08561 0 33 -10.08561 -10.08561 52.671308 0.77968042 75.215331 82.018913 -10.08561 0 Loop time of 1.51441 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 = -10.0856095226 -10.0856095226 -10.0856095226 Force two-norm initial, final = 0.334579 0.334579 Force max component initial, final = 0.214629 0.214629 Final line search alpha, max atom move = 8.88672e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4252 | 1.4252 | 1.4252 | 0.0 | 94.11 Neigh | 0.0037942 | 0.0037942 | 0.0037942 | 0.0 | 0.25 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Other | | 0.06255 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33 -10.084916 -10.084916 53.985039 -0.39621956 76.897277 85.454061 -10.084916 0 34 -10.084916 -10.084916 53.985039 -0.39621956 76.897277 85.454061 -10.084916 0 Loop time of 1.50817 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 = -10.0849162621 -10.0849162621 -10.0849162621 Force two-norm initial, final = 0.343182 0.343182 Force max component initial, final = 0.223618 0.223618 Final line search alpha, max atom move = 8.52949e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 96.53 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.25 Comm | 0.022837 | 0.022837 | 0.022837 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34 -10.084227 -10.084227 55.291863 -1.5392521 78.544495 88.870347 -10.084227 0 35 -10.084227 -10.084227 55.291863 -1.5392521 78.544495 88.870347 -10.084227 0 Loop time of 1.52566 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 = -10.0842267328 -10.0842267328 -10.0842267328 Force two-norm initial, final = 0.35181 0.35181 Force max component initial, final = 0.232558 0.232558 Final line search alpha, max atom move = 8.2016e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 94.41 Neigh | 0.040651 | 0.040651 | 0.040651 | 0.0 | 2.66 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.02179 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35 -10.083573 -10.083573 56.56455 -2.6924258 80.154178 92.231899 -10.083573 0 36 -10.083573 -10.083573 56.56455 -2.6924258 80.154178 92.231899 -10.083573 0 Loop time of 1.53224 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 = -10.0835730122 -10.0835730122 -10.0835730122 Force two-norm initial, final = 0.360388 0.360388 Force max component initial, final = 0.241355 0.241355 Final line search alpha, max atom move = 7.90268e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 96.56 Neigh | 0.024194 | 0.024194 | 0.024194 | 0.0 | 1.58 Comm | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36 -10.082928 -10.082928 57.82111 -3.811181 81.723542 95.55097 -10.082928 0 37 -10.082928 -10.082928 57.82111 -3.811181 81.723542 95.55097 -10.082928 0 Loop time of 1.52848 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 = -10.0829280675 -10.0829280675 -10.0829280675 Force two-norm initial, final = 0.368918 0.368918 Force max component initial, final = 0.25004 0.25004 Final line search alpha, max atom move = 7.62817e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4184 | 1.4184 | 1.4184 | 0.0 | 92.80 Neigh | 0.044725 | 0.044725 | 0.044725 | 0.0 | 2.93 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.04242 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37 -10.082264 -10.082264 59.080134 -4.8502057 83.249836 98.84077 -10.082264 0 38 -10.082264 -10.082264 59.080134 -4.8502057 83.249836 98.84077 -10.082264 0 Loop time of 1.51269 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 = -10.082264197 -10.082264197 -10.082264197 Force two-norm initial, final = 0.377405 0.377405 Force max component initial, final = 0.258649 0.258649 Final line search alpha, max atom move = 7.37428e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 96.54 Neigh | 0.0036778 | 0.0036778 | 0.0036778 | 0.0 | 0.24 Comm | 0.0023763 | 0.0023763 | 0.0023763 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68618 Ave neighs/atom = 591.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38 -10.081613 -10.081613 60.314798 -5.8523734 84.73035 102.06642 -10.081613 0 39 -10.081613 -10.081613 60.314798 -5.8523734 84.73035 102.06642 -10.081613 0 Loop time of 1.5293 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 = -10.0816132239 -10.0816132239 -10.0816132239 Force two-norm initial, final = 0.385776 0.385776 Force max component initial, final = 0.26709 0.26709 Final line search alpha, max atom move = 7.14123e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4074 | 1.4074 | 1.4074 | 0.0 | 92.03 Neigh | 0.040478 | 0.040478 | 0.040478 | 0.0 | 2.65 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.06262 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39 -10.080977 -10.080977 61.521053 -6.8166509 86.162423 105.21739 -10.080977 0 40 -10.080977 -10.080977 61.521053 -6.8166509 86.162423 105.21739 -10.080977 0 Loop time of 1.53196 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 = -10.0809772737 -10.0809772737 -10.0809772737 Force two-norm initial, final = 0.393995 0.393995 Force max component initial, final = 0.275335 0.275335 Final line search alpha, max atom move = 6.92737e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.4795 | 1.4795 | 0.0 | 96.58 Neigh | 0.044482 | 0.044482 | 0.044482 | 0.0 | 2.90 Comm | 0.0024405 | 0.0024405 | 0.0024405 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.005452 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40 -10.080398 -10.080398 62.664729 -7.781162 87.495402 108.27995 -10.080398 0 41 -10.080398 -10.080398 62.664729 -7.781162 87.495402 108.27995 -10.080398 0 Loop time of 1.53358 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 = -10.0803979958 -10.0803979958 -10.0803979958 Force two-norm initial, final = 0.401959 0.401959 Force max component initial, final = 0.28335 0.28335 Final line search alpha, max atom move = 6.73143e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 95.52 Neigh | 0.003767 | 0.003767 | 0.003767 | 0.0 | 0.25 Comm | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Other | | 0.06252 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41 -10.079798 -10.079798 63.802411 -8.6666702 88.822489 111.25141 -10.079798 0 42 -10.079798 -10.079798 63.802411 -8.6666702 88.822489 111.25141 -10.079798 0 Loop time of 1.50679 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 = -10.0797983925 -10.0797983925 -10.0797983925 Force two-norm initial, final = 0.409781 0.409781 Force max component initial, final = 0.291125 0.291125 Final line search alpha, max atom move = 6.55164e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4748 | 1.4748 | 1.4748 | 0.0 | 97.88 Neigh | 0.0037811 | 0.0037811 | 0.0037811 | 0.0 | 0.25 Comm | 0.0023394 | 0.0023394 | 0.0023394 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42 -10.07922 -10.07922 64.900387 -9.5111866 90.093522 114.11883 -10.07922 0 43 -10.07922 -10.07922 64.900387 -9.5111866 90.093522 114.11883 -10.07922 0 Loop time of 1.53342 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 = -10.0792197405 -10.0792197405 -10.0792197405 Force two-norm initial, final = 0.417359 0.417359 Force max component initial, final = 0.298629 0.298629 Final line search alpha, max atom move = 6.38702e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 95.51 Neigh | 0.0037858 | 0.0037858 | 0.0037858 | 0.0 | 0.25 Comm | 0.0024474 | 0.0024474 | 0.0024474 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Other | | 0.0626 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43 -10.078664 -10.078664 65.955198 -10.313695 91.306119 116.87317 -10.078664 0 44 -10.078664 -10.078664 65.955198 -10.313695 91.306119 116.87317 -10.078664 0 Loop time of 1.51346 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 = -10.0786638558 -10.0786638558 -10.0786638558 Force two-norm initial, final = 0.424665 0.424665 Force max component initial, final = 0.305836 0.305836 Final line search alpha, max atom move = 6.2365e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 99.22 Neigh | 0.00386 | 0.00386 | 0.00386 | 0.0 | 0.26 Comm | 0.0024817 | 0.0024817 | 0.0024817 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.00547 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44 -10.078132 -10.078132 66.963545 -11.073199 92.457982 119.50585 -10.078132 0 45 -10.078132 -10.078132 66.963545 -11.073199 92.457982 119.50585 -10.078132 0 Loop time of 1.50897 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 = -10.078132469 -10.078132469 -10.078132469 Force two-norm initial, final = 0.43167 0.43167 Force max component initial, final = 0.312726 0.312726 Final line search alpha, max atom move = 6.09911e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 96.52 Neigh | 0.0038638 | 0.0038638 | 0.0038638 | 0.0 | 0.26 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45 -10.077548 -10.077548 67.982501 -11.721588 93.546912 122.12218 -10.077548 0 46 -10.077548 -10.077548 67.982501 -11.721588 93.546912 122.12218 -10.077548 0 Loop time of 1.53221 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 = -10.0775484431 -10.0775484431 -10.0775484431 Force two-norm initial, final = 0.438554 0.438554 Force max component initial, final = 0.319572 0.319572 Final line search alpha, max atom move = 5.96844e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4021 | 1.4021 | 1.4021 | 0.0 | 91.51 Neigh | 0.044711 | 0.044711 | 0.044711 | 0.0 | 2.92 Comm | 0.0023685 | 0.0023685 | 0.0023685 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Other | | 0.08295 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46 -10.077071 -10.077071 68.888394 -12.392344 94.570815 124.48671 -10.077071 0 47 -10.077071 -10.077071 68.888394 -12.392344 94.570815 124.48671 -10.077071 0 Loop time of 1.53405 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 = -10.077071292 -10.077071292 -10.077071292 Force two-norm initial, final = 0.444882 0.444882 Force max component initial, final = 0.32576 0.32576 Final line search alpha, max atom move = 5.85508e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4691 | 1.4691 | 1.4691 | 0.0 | 95.76 Neigh | 0.0037577 | 0.0037577 | 0.0037577 | 0.0 | 0.24 Comm | 0.0024648 | 0.0024648 | 0.0024648 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.05869 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47 -10.076623 -10.076623 69.738958 -13.017275 95.527705 126.70644 -10.076623 0 48 -10.076623 -10.076623 69.738958 -13.017275 95.527705 126.70644 -10.076623 0 Loop time of 1.53348 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 = -10.0766232899 -10.0766232899 -10.0766232899 Force two-norm initial, final = 0.450837 0.450837 Force max component initial, final = 0.331568 0.331568 Final line search alpha, max atom move = 5.7525e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4644 | 1.4644 | 1.4644 | 0.0 | 95.50 Neigh | 0.044577 | 0.044577 | 0.044577 | 0.0 | 2.91 Comm | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.02194 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48 -10.076206 -10.076206 70.531597 -13.595515 96.415715 128.77459 -10.076206 0 49 -10.076206 -10.076206 70.531597 -13.595515 96.415715 128.77459 -10.076206 0 Loop time of 1.52915 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 = -10.0762057987 -10.0762057987 -10.0762057987 Force two-norm initial, final = 0.456397 0.456397 Force max component initial, final = 0.33698 0.33698 Final line search alpha, max atom move = 5.66012e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 95.22 Neigh | 0.044731 | 0.044731 | 0.044731 | 0.0 | 2.93 Comm | 0.0023954 | 0.0023954 | 0.0023954 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49 -10.07582 -10.07582 71.263905 -14.126247 97.233102 130.68486 -10.07582 0 50 -10.07582 -10.07582 71.263905 -14.126247 97.233102 130.68486 -10.07582 0 Loop time of 1.52954 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 = -10.0758200816 -10.0758200816 -10.0758200816 Force two-norm initial, final = 0.461543 0.461543 Force max component initial, final = 0.341979 0.341979 Final line search alpha, max atom move = 5.57738e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 95.52 Neigh | 0.040351 | 0.040351 | 0.040351 | 0.0 | 2.64 Comm | 0.0023458 | 0.0023458 | 0.0023458 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9192 ave 9192 max 9192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 -10.075467 -10.075467 71.933667 -14.608705 97.978251 132.43145 -10.075467 0 51 -10.075467 -10.075467 71.933667 -14.608705 97.978251 132.43145 -10.075467 0 Loop time of 1.531 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 = -10.0754673006 -10.0754673006 -10.0754673006 Force two-norm initial, final = 0.466255 0.466255 Force max component initial, final = 0.34655 0.34655 Final line search alpha, max atom move = 5.50382e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 92.82 Neigh | 0.040537 | 0.040537 | 0.040537 | 0.0 | 2.65 Comm | 0.0024512 | 0.0024512 | 0.0024512 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Other | | 0.06686 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9214 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -10.075149 -10.075149 72.538865 -15.042181 98.649684 134.00909 -10.075149 0 52 -10.075149 -10.075149 72.538865 -15.042181 98.649684 134.00909 -10.075149 0 Loop time of 1.53285 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 = -10.0751485144 -10.0751485144 -10.0751485144 Force two-norm initial, final = 0.470519 0.470519 Force max component initial, final = 0.350678 0.350678 Final line search alpha, max atom move = 5.43903e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4433 | 1.4433 | 1.4433 | 0.0 | 94.16 Neigh | 0.040664 | 0.040664 | 0.040664 | 0.0 | 2.65 Comm | 0.0024929 | 0.0024929 | 0.0024929 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.04634 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68646 ave 68646 max 68646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68646 Ave neighs/atom = 591.776 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 -10.074865 -10.074865 73.077684 -15.426027 99.246064 135.41302 -10.074865 0 53 -10.074865 -10.074865 73.077684 -15.426027 99.246064 135.41302 -10.074865 0 Loop time of 1.53302 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 = -10.0748646764 -10.0748646764 -10.0748646764 Force two-norm initial, final = 0.474319 0.474319 Force max component initial, final = 0.354352 0.354352 Final line search alpha, max atom move = 5.38264e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4639 | 1.4639 | 1.4639 | 0.0 | 95.49 Neigh | 0.044718 | 0.044718 | 0.044718 | 0.0 | 2.92 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005562 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68678 ave 68678 max 68678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68678 Ave neighs/atom = 592.052 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 -10.074617 -10.074617 73.548511 -15.759662 99.766196 136.639 -10.074617 0 54 -10.074617 -10.074617 73.548511 -15.759662 99.766196 136.639 -10.074617 0 Loop time of 1.5297 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 = -10.0746166327 -10.0746166327 -10.0746166327 Force two-norm initial, final = 0.477641 0.477641 Force max component initial, final = 0.35756 0.35756 Final line search alpha, max atom move = 5.33434e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 92.83 Neigh | 0.040684 | 0.040684 | 0.040684 | 0.0 | 2.66 Comm | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Other | | 0.06651 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68678 ave 68678 max 68678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68678 Ave neighs/atom = 592.052 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 -10.074445 -10.074445 73.919574 -16.119323 100.20904 137.66901 -10.074445 0 55 -10.074445 -10.074445 73.919574 -16.119323 100.20904 137.66901 -10.074445 0 Loop time of 1.53156 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 = -10.074444857 -10.074444857 -10.074444857 Force two-norm initial, final = 0.480464 0.480464 Force max component initial, final = 0.360255 0.360255 Final line search alpha, max atom move = 5.29443e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4463 | 1.4463 | 1.4463 | 0.0 | 94.43 Neigh | 0.0037649 | 0.0037649 | 0.0037649 | 0.0 | 0.25 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.06266 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68678 ave 68678 max 68678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68678 Ave neighs/atom = 592.052 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55 -10.074271 -10.074271 74.250175 -16.351632 100.5737 138.52846 -10.074271 0 56 -10.074271 -10.074271 74.250175 -16.351632 100.5737 138.52846 -10.074271 0 Loop time of 1.53341 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 = -10.0742708114 -10.0742708114 -10.0742708114 Force two-norm initial, final = 0.482799 0.482799 Force max component initial, final = 0.362505 0.362505 Final line search alpha, max atom move = 5.26159e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 95.51 Neigh | 0.040439 | 0.040439 | 0.040439 | 0.0 | 2.64 Comm | 0.0024698 | 0.0024698 | 0.0024698 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 -10.074134 -10.074134 74.5092 -16.53242 100.85944 139.20058 -10.074134 0 57 -10.074134 -10.074134 74.5092 -16.53242 100.85944 139.20058 -10.074134 0 Loop time of 1.53825 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 = -10.0741344426 -10.0741344426 -10.0741344426 Force two-norm initial, final = 0.484627 0.484627 Force max component initial, final = 0.364263 0.364263 Final line search alpha, max atom move = 5.23618e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 95.24 Neigh | 0.044652 | 0.044652 | 0.044652 | 0.0 | 2.90 Comm | 0.0025353 | 0.0025353 | 0.0025353 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57 -10.074036 -10.074036 74.695879 -16.661404 101.0657 139.68334 -10.074036 0 58 -10.074036 -10.074036 74.695879 -16.661404 101.0657 139.68334 -10.074036 0 Loop time of 1.53365 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 = -10.0740361533 -10.0740361533 -10.0740361533 Force two-norm initial, final = 0.485943 0.485943 Force max component initial, final = 0.365527 0.365527 Final line search alpha, max atom move = 5.21808e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 95.51 Neigh | 0.044636 | 0.044636 | 0.044636 | 0.0 | 2.91 Comm | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.02176 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 -10.073976 -10.073976 74.80966 -16.738377 101.19205 139.97531 -10.073976 0 59 -10.073976 -10.073976 74.80966 -16.738377 101.19205 139.97531 -10.073976 0 Loop time of 1.53517 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 = -10.0739762332 -10.0739762332 -10.0739762332 Force two-norm initial, final = 0.486741 0.486741 Force max component initial, final = 0.366291 0.366291 Final line search alpha, max atom move = 5.2072e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 95.24 Neigh | 0.044643 | 0.044643 | 0.044643 | 0.0 | 2.91 Comm | 0.0024605 | 0.0024605 | 0.0024605 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 60 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 Loop time of 1.51403 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 = -10.0739548576 -10.0739548576 -10.0739548576 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20347e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 95.16 Neigh | 0.0040169 | 0.0040169 | 0.0040169 | 0.0 | 0.27 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 -10.073972 -10.073972 74.817403 -16.735885 101.20418 139.98392 -10.073972 0 61 -10.073972 -10.073972 74.817403 -16.735885 101.20418 139.98392 -10.073972 0 Loop time of 1.53565 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 = -10.0739720878 -10.0739720878 -10.0739720878 Force two-norm initial, final = 0.486776 0.486776 Force max component initial, final = 0.366313 0.366313 Final line search alpha, max atom move = 5.20688e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5033 | 1.5033 | 1.5033 | 0.0 | 97.89 Neigh | 0.0038471 | 0.0038471 | 0.0038471 | 0.0 | 0.25 Comm | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 -10.074028 -10.074028 74.711346 -16.65642 101.08994 139.70051 -10.074028 0 62 -10.074028 -10.074028 74.711346 -16.65642 101.08994 139.70051 -10.074028 0 Loop time of 1.53354 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 = -10.0740278705 -10.0740278705 -10.0740278705 Force two-norm initial, final = 0.486012 0.486012 Force max component initial, final = 0.365572 0.365572 Final line search alpha, max atom move = 5.21744e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5013 | 1.5013 | 1.5013 | 0.0 | 97.90 Neigh | 0.024067 | 0.024067 | 0.024067 | 0.0 | 1.57 Comm | 0.002492 | 0.002492 | 0.002492 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.005574 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 -10.074241 -10.074241 74.441532 -16.684911 100.87975 139.12976 -10.074241 0 63 -10.074241 -10.074241 74.441532 -16.684911 100.87975 139.12976 -10.074241 0 Loop time of 1.53031 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 = -10.0742408842 -10.0742408842 -10.0742408842 Force two-norm initial, final = 0.484555 0.484555 Force max component initial, final = 0.364078 0.364078 Final line search alpha, max atom move = 5.23885e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 95.75 Neigh | 0.040647 | 0.040647 | 0.040647 | 0.0 | 2.66 Comm | 0.0024188 | 0.0024188 | 0.0024188 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.00 Other | | 0.02187 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 -10.074374 -10.074374 74.189552 -16.502423 100.6059 138.46518 -10.074374 0 64 -10.074374 -10.074374 74.189552 -16.502423 100.6059 138.46518 -10.074374 0 Loop time of 1.55137 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 = -10.0743739228 -10.0743739228 -10.0743739228 Force two-norm initial, final = 0.48276 0.48276 Force max component initial, final = 0.362339 0.362339 Final line search alpha, max atom move = 5.26399e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 95.28 Neigh | 0.044715 | 0.044715 | 0.044715 | 0.0 | 2.88 Comm | 0.022857 | 0.022857 | 0.022857 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.005662 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 -10.074545 -10.074545 73.865917 -16.268421 100.25307 137.6131 -10.074545 0 65 -10.074545 -10.074545 73.865917 -16.268421 100.25307 137.6131 -10.074545 0 Loop time of 1.5293 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 = -10.0745446747 -10.0745446747 -10.0745446747 Force two-norm initial, final = 0.480457 0.480457 Force max component initial, final = 0.360109 0.360109 Final line search alpha, max atom move = 5.29658e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 97.90 Neigh | 0.0038111 | 0.0038111 | 0.0038111 | 0.0 | 0.25 Comm | 0.002408 | 0.002408 | 0.002408 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68646 ave 68646 max 68646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68646 Ave neighs/atom = 591.776 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 -10.074871 -10.074871 73.380862 -16.015078 99.677954 136.47971 -10.074871 0 66 -10.074871 -10.074871 73.380862 -16.015078 99.677954 136.47971 -10.074871 0 Loop time of 1.52939 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 = -10.074871358 -10.074871358 -10.074871358 Force two-norm initial, final = 0.477266 0.477266 Force max component initial, final = 0.357143 0.357143 Final line search alpha, max atom move = 5.34057e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 95.22 Neigh | 0.0039902 | 0.0039902 | 0.0039902 | 0.0 | 0.26 Comm | 0.0024652 | 0.0024652 | 0.0024652 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.06663 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68686 ave 68686 max 68686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68686 Ave neighs/atom = 592.121 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 -10.075077 -10.075077 72.946938 -15.624055 99.19021 135.27466 -10.075077 0 67 -10.075077 -10.075077 72.946938 -15.624055 99.19021 135.27466 -10.075077 0 Loop time of 1.53298 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 = -10.0750767563 -10.0750767563 -10.0750767563 Force two-norm initial, final = 0.47402 0.47402 Force max component initial, final = 0.35399 0.35399 Final line search alpha, max atom move = 5.38814e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4842 | 1.4842 | 1.4842 | 0.0 | 96.82 Neigh | 0.024247 | 0.024247 | 0.024247 | 0.0 | 1.58 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Other | | 0.005597 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9269 ave 9269 max 9269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68726 ave 68726 max 68726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68726 Ave neighs/atom = 592.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -10.075398 -10.075398 72.383967 -15.269642 98.558977 133.86257 -10.075398 0 68 -10.075398 -10.075398 72.383967 -15.269642 98.558977 133.86257 -10.075398 0 Loop time of 1.52834 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 = -10.0753977304 -10.0753977304 -10.0753977304 Force two-norm initial, final = 0.470161 0.470161 Force max component initial, final = 0.350295 0.350295 Final line search alpha, max atom move = 5.44498e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 95.50 Neigh | 0.04051 | 0.04051 | 0.04051 | 0.0 | 2.65 Comm | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68726 ave 68726 max 68726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68726 Ave neighs/atom = 592.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -10.075714 -10.075714 71.784467 -14.834703 97.897545 132.29056 -10.075714 0 69 -10.075714 -10.075714 71.784467 -14.834703 97.897545 132.29056 -10.075714 0 Loop time of 1.53332 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 = -10.075714462 -10.075714462 -10.075714462 Force two-norm initial, final = 0.465923 0.465923 Force max component initial, final = 0.346181 0.346181 Final line search alpha, max atom move = 5.50969e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3992 | 1.3992 | 1.3992 | 0.0 | 91.25 Neigh | 0.044583 | 0.044583 | 0.044583 | 0.0 | 2.91 Comm | 0.043247 | 0.043247 | 0.043247 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68662 ave 68662 max 68662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68662 Ave neighs/atom = 591.914 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -10.076065 -10.076065 71.120236 -14.350796 97.162261 130.54924 -10.076065 0 70 -10.076065 -10.076065 71.120236 -14.350796 97.162261 130.54924 -10.076065 0 Loop time of 1.52772 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 = -10.0760652644 -10.0760652644 -10.0760652644 Force two-norm initial, final = 0.461235 0.461235 Force max component initial, final = 0.341624 0.341624 Final line search alpha, max atom move = 5.58318e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 96.57 Neigh | 0.044704 | 0.044704 | 0.044704 | 0.0 | 2.93 Comm | 0.0023375 | 0.0023375 | 0.0023375 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.005316 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68662 ave 68662 max 68662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68662 Ave neighs/atom = 591.914 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -10.076449 -10.076449 70.393275 -13.81863 96.354591 128.64386 -10.076449 0 71 -10.076449 -10.076449 70.393275 -13.81863 96.354591 128.64386 -10.076449 0 Loop time of 1.53365 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 = -10.0764490861 -10.0764490861 -10.0764490861 Force two-norm initial, final = 0.456112 0.456112 Force max component initial, final = 0.336638 0.336638 Final line search alpha, max atom move = 5.66587e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4442 | 1.4442 | 1.4442 | 0.0 | 94.17 Neigh | 0.04076 | 0.04076 | 0.04076 | 0.0 | 2.66 Comm | 0.0024178 | 0.0024178 | 0.0024178 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 -10.076865 -10.076865 69.60578 -13.238974 95.476136 126.58018 -10.076865 0 72 -10.076865 -10.076865 69.60578 -13.238974 95.476136 126.58018 -10.076865 0 Loop time of 1.52937 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 = -10.0768647722 -10.0768647722 -10.0768647722 Force two-norm initial, final = 0.450575 0.450575 Force max component initial, final = 0.331238 0.331238 Final line search alpha, max atom move = 5.75824e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 96.82 Neigh | 0.040502 | 0.040502 | 0.040502 | 0.0 | 2.65 Comm | 0.002434 | 0.002434 | 0.002434 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Other | | 0.0056 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 -10.077193 -10.077193 68.850365 -12.473347 94.564369 124.46007 -10.077193 0 73 -10.077193 -10.077193 68.850365 -12.473347 94.564369 124.46007 -10.077193 0 Loop time of 1.52923 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 = -10.0771930042 -10.0771930042 -10.0771930042 Force two-norm initial, final = 0.44485 0.44485 Force max component initial, final = 0.32569 0.32569 Final line search alpha, max atom move = 5.85633e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 94.15 Neigh | 0.0039742 | 0.0039742 | 0.0039742 | 0.0 | 0.26 Comm | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Other | | 0.08312 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73 -10.077669 -10.077669 67.948623 -11.801793 93.549376 122.09829 -10.077669 0 74 -10.077669 -10.077669 67.948623 -11.801793 93.549376 122.09829 -10.077669 0 Loop time of 1.509 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 = -10.0776692598 -10.0776692598 -10.0776692598 Force two-norm initial, final = 0.438541 0.438541 Force max component initial, final = 0.31951 0.31951 Final line search alpha, max atom move = 5.96961e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 97.88 Neigh | 0.003726 | 0.003726 | 0.003726 | 0.0 | 0.25 Comm | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68638 ave 68638 max 68638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68638 Ave neighs/atom = 591.707 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74 -10.078213 -10.078213 66.96386 -11.118973 92.469161 119.54139 -10.078213 0 75 -10.078213 -10.078213 66.96386 -11.118973 92.469161 119.54139 -10.078213 0 Loop time of 1.51543 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 = -10.0782128637 -10.0782128637 -10.0782128637 Force two-norm initial, final = 0.431777 0.431777 Force max component initial, final = 0.312819 0.312819 Final line search alpha, max atom move = 6.0973e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4833 | 1.4833 | 1.4833 | 0.0 | 97.88 Neigh | 0.0039122 | 0.0039122 | 0.0039122 | 0.0 | 0.26 Comm | 0.0023522 | 0.0023522 | 0.0023522 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75 -10.078783 -10.078783 65.929 -10.392321 91.325808 116.85351 -10.078783 0 76 -10.078783 -10.078783 65.929 -10.392321 91.325808 116.85351 -10.078783 0 Loop time of 1.55631 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 = -10.0787830365 -10.0787830365 -10.0787830365 Force two-norm initial, final = 0.424685 0.424685 Force max component initial, final = 0.305785 0.305785 Final line search alpha, max atom move = 6.23755e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4462 | 1.4462 | 1.4462 | 0.0 | 92.93 Neigh | 0.044793 | 0.044793 | 0.044793 | 0.0 | 2.88 Comm | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Other | | 0.06273 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76 -10.079338 -10.079338 64.877559 -9.5891014 90.121508 114.10027 -10.079338 0 77 -10.079338 -10.079338 64.877559 -9.5891014 90.121508 114.10027 -10.079338 0 Loop time of 1.5298 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 = -10.0793383616 -10.0793383616 -10.0793383616 Force two-norm initial, final = 0.417394 0.417394 Force max component initial, final = 0.29858 0.29858 Final line search alpha, max atom move = 6.38806e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 96.55 Neigh | 0.044722 | 0.044722 | 0.044722 | 0.0 | 2.92 Comm | 0.0024674 | 0.0024674 | 0.0024674 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Other | | 0.005545 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77 -10.079996 -10.079996 63.722067 -8.886389 88.84785 111.20474 -10.079996 0 78 -10.079996 -10.079996 63.722067 -8.886389 88.84785 111.20474 -10.079996 0 Loop time of 1.55143 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 = -10.0799958728 -10.0799958728 -10.0799958728 Force two-norm initial, final = 0.409779 0.409779 Force max component initial, final = 0.291003 0.291003 Final line search alpha, max atom move = 6.55439e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4828 | 1.4828 | 1.4828 | 0.0 | 95.58 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 0.24 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.02574 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78 -10.080596 -10.080596 62.58671 -8.001214 87.528496 108.23285 -10.080596 0 79 -10.080596 -10.080596 62.58671 -8.001214 87.528496 108.23285 -10.080596 0 Loop time of 1.55643 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 = -10.0805957633 -10.0805957633 -10.0805957633 Force two-norm initial, final = 0.401966 0.401966 Force max component initial, final = 0.283226 0.283226 Final line search alpha, max atom move = 6.73436e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5081 | 1.5081 | 1.5081 | 0.0 | 96.89 Neigh | 0.0038307 | 0.0038307 | 0.0038307 | 0.0 | 0.25 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.02586 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79 -10.081175 -10.081175 61.445054 -7.0370785 86.203039 105.1692 -10.081175 0 80 -10.081175 -10.081175 61.445054 -7.0370785 86.203039 105.1692 -10.081175 0 Loop time of 1.55244 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 = -10.081175449 -10.081175449 -10.081175449 Force two-norm initial, final = 0.39401 0.39401 Force max component initial, final = 0.275209 0.275209 Final line search alpha, max atom move = 6.93054e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4791 | 1.4791 | 1.4791 | 0.0 | 95.28 Neigh | 0.003891 | 0.003891 | 0.003891 | 0.0 | 0.25 Comm | 0.02288 | 0.02288 | 0.02288 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.04648 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68646 ave 68646 max 68646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68646 Ave neighs/atom = 591.776 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80 -10.081812 -10.081812 60.240471 -6.0732464 84.778208 102.01645 -10.081812 0 81 -10.081812 -10.081812 60.240471 -6.0732464 84.778208 102.01645 -10.081812 0 Loop time of 1.55101 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 = -10.0818119729 -10.0818119729 -10.0818119729 Force two-norm initial, final = 0.385796 0.385796 Force max component initial, final = 0.266959 0.266959 Final line search alpha, max atom move = 7.14472e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 93.96 Neigh | 0.04471 | 0.04471 | 0.04471 | 0.0 | 2.88 Comm | 0.0024929 | 0.0024929 | 0.0024929 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.04636 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81 -10.082464 -10.082464 59.007135 -5.0715883 83.304681 98.788313 -10.082464 0 82 -10.082464 -10.082464 59.007135 -5.0715883 83.304681 98.788313 -10.082464 0 Loop time of 1.53911 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 = -10.0824636704 -10.0824636704 -10.0824636704 Force two-norm initial, final = 0.37743 0.37743 Force max component initial, final = 0.258512 0.258512 Final line search alpha, max atom move = 7.37819e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.454 | 1.454 | 1.454 | 0.0 | 94.47 Neigh | 0.024163 | 0.024163 | 0.024163 | 0.0 | 1.57 Comm | 0.022847 | 0.022847 | 0.022847 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.03805 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82 -10.083188 -10.083188 57.703727 -4.0710522 81.735111 95.447123 -10.083188 0 83 -10.083188 -10.083188 57.703727 -4.0710522 81.735111 95.447123 -10.083188 0 Loop time of 1.53419 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 = -10.0831877735 -10.0831877735 -10.0831877735 Force two-norm initial, final = 0.368785 0.368785 Force max component initial, final = 0.249768 0.249768 Final line search alpha, max atom move = 7.63647e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4001 | 1.4001 | 1.4001 | 0.0 | 91.26 Neigh | 0.044629 | 0.044629 | 0.044629 | 0.0 | 2.91 Comm | 0.043151 | 0.043151 | 0.043151 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.04628 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83 -10.083923 -10.083923 56.379437 -3.0347969 80.12171 92.051397 -10.083923 0 84 -10.083923 -10.083923 56.379437 -3.0347969 80.12171 92.051397 -10.083923 0 Loop time of 1.52909 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 = -10.0839231812 -10.0839231812 -10.0839231812 Force two-norm initial, final = 0.360055 0.360055 Force max component initial, final = 0.240882 0.240882 Final line search alpha, max atom move = 7.91818e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4155 | 1.4155 | 1.4155 | 0.0 | 92.57 Neigh | 0.044682 | 0.044682 | 0.044682 | 0.0 | 2.92 Comm | 0.063522 | 0.063522 | 0.063522 | 0.0 | 4.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.005354 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84 -10.084608 -10.084608 55.084187 -1.925897 78.517622 88.660835 -10.084608 0 85 -10.084608 -10.084608 55.084187 -1.925897 78.517622 88.660835 -10.084608 0 Loop time of 1.54958 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 = -10.0846079304 -10.0846079304 -10.0846079304 Force two-norm initial, final = 0.351434 0.351434 Force max component initial, final = 0.23201 0.23201 Final line search alpha, max atom move = 8.22098e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 92.94 Neigh | 0.024191 | 0.024191 | 0.024191 | 0.0 | 1.56 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.06239 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85 -10.085299 -10.085299 53.777101 -0.78325121 76.875722 85.238832 -10.085299 0 86 -10.085299 -10.085299 53.777101 -0.78325121 76.875722 85.238832 -10.085299 0 Loop time of 1.53521 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 = -10.0852989681 -10.0852989681 -10.0852989681 Force two-norm initial, final = 0.3428 0.3428 Force max component initial, final = 0.223055 0.223055 Final line search alpha, max atom move = 8.55102e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5231 | 1.5231 | 1.5231 | 0.0 | 99.21 Neigh | 0.003896 | 0.003896 | 0.003896 | 0.0 | 0.25 Comm | 0.0025294 | 0.0025294 | 0.0025294 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Other | | 0.005574 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86 -10.085994 -10.085994 52.462708 0.39216652 75.198816 81.79714 -10.085994 0 87 -10.085994 -10.085994 52.462708 0.39216652 75.198816 81.79714 -10.085994 0 Loop time of 1.52488 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 = -10.0859939144 -10.0859939144 -10.0859939144 Force two-norm initial, final = 0.33419 0.33419 Force max component initial, final = 0.214049 0.214049 Final line search alpha, max atom move = 8.91082e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 96.83 Neigh | 0.0038941 | 0.0038941 | 0.0038941 | 0.0 | 0.26 Comm | 0.039023 | 0.039023 | 0.039023 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.005383 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87 -10.08669 -10.08669 51.145642 1.5994092 73.489727 78.347789 -10.08669 0 88 -10.08669 -10.08669 51.145642 1.5994092 73.489727 78.347789 -10.08669 0 Loop time of 1.52599 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 = -10.0866903327 -10.0866903327 -10.0866903327 Force two-norm initial, final = 0.325641 0.325641 Force max component initial, final = 0.205022 0.205022 Final line search alpha, max atom move = 9.30313e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4126 | 1.4126 | 1.4126 | 0.0 | 92.57 Neigh | 0.044453 | 0.044453 | 0.044453 | 0.0 | 2.91 Comm | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Other | | 0.06655 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88 -10.087386 -10.087386 49.830639 2.8375602 71.751287 74.90307 -10.087386 0 89 -10.087386 -10.087386 49.830639 2.8375602 71.751287 74.90307 -10.087386 0 Loop time of 1.52066 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 = -10.0873857324 -10.0873857324 -10.0873857324 Force two-norm initial, final = 0.317191 0.317191 Force max component initial, final = 0.196008 0.196008 Final line search alpha, max atom move = 9.73097e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 93.88 Neigh | 0.044535 | 0.044535 | 0.044535 | 0.0 | 2.93 Comm | 0.002342 | 0.002342 | 0.002342 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.04614 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89 -10.088078 -10.088078 48.522527 4.1057363 69.986327 71.475519 -10.088078 0 90 -10.088078 -10.088078 48.522527 4.1057363 69.986327 71.475519 -10.088078 0 Loop time of 1.52924 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 = -10.0880775724 -10.0880775724 -10.0880775724 Force two-norm initial, final = 0.308879 0.308879 Force max component initial, final = 0.187039 0.187039 Final line search alpha, max atom move = 1.01976e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 94.15 Neigh | 0.003948 | 0.003948 | 0.003948 | 0.0 | 0.26 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.00 Other | | 0.06253 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -10.088763 -10.088763 47.226224 5.4030901 68.197676 68.077907 -10.088763 0 91 -10.088763 -10.088763 47.226224 5.4030901 68.197676 68.077907 -10.088763 0 Loop time of 1.52922 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 = -10.0887632636 -10.0887632636 -10.0887632636 Force two-norm initial, final = 0.30074 0.30074 Force max component initial, final = 0.178461 0.178461 Final line search alpha, max atom move = 1.06877e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 96.82 Neigh | 0.040621 | 0.040621 | 0.040621 | 0.0 | 2.66 Comm | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.005494 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 -10.08944 -10.08944 45.946729 6.7288122 66.388147 64.723226 -10.08944 0 92 -10.08944 -10.08944 45.946729 6.7288122 66.388147 64.723226 -10.08944 0 Loop time of 1.53011 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 = -10.0894401726 -10.0894401726 -10.0894401726 Force two-norm initial, final = 0.292814 0.292814 Force max component initial, final = 0.173726 0.173726 Final line search alpha, max atom move = 1.09791e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4572 | 1.4572 | 1.4572 | 0.0 | 95.24 Neigh | 0.0038862 | 0.0038862 | 0.0038862 | 0.0 | 0.25 Comm | 0.063646 | 0.063646 | 0.063646 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.00 Other | | 0.005332 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68698 ave 68698 max 68698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68698 Ave neighs/atom = 592.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92 -10.090106 -10.090106 44.689113 8.0821317 64.560532 61.424675 -10.090106 0 93 -10.090106 -10.090106 44.689113 8.0821317 64.560532 61.424675 -10.090106 0 Loop time of 1.51177 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 = -10.0901056239 -10.0901056239 -10.0901056239 Force two-norm initial, final = 0.285135 0.285135 Force max component initial, final = 0.168944 0.168944 Final line search alpha, max atom move = 1.12899e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 96.54 Neigh | 0.0037951 | 0.0037951 | 0.0037951 | 0.0 | 0.25 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Other | | 0.02575 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93 -10.090757 -10.090757 43.458522 9.462318 62.717596 58.19565 -10.090757 0 94 -10.090757 -10.090757 43.458522 9.462318 62.717596 58.19565 -10.090757 0 Loop time of 1.53295 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 = -10.090756903 -10.090756903 -10.090756903 Force two-norm initial, final = 0.27774 0.27774 Force max component initial, final = 0.164121 0.164121 Final line search alpha, max atom move = 1.16216e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 94.17 Neigh | 0.044732 | 0.044732 | 0.044732 | 0.0 | 2.92 Comm | 0.0024414 | 0.0024414 | 0.0024414 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Other | | 0.04217 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94 -10.091391 -10.091391 42.26016 10.86868 60.86207 55.049731 -10.091391 0 95 -10.091391 -10.091391 42.26016 10.86868 60.86207 55.049731 -10.091391 0 Loop time of 1.5294 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 = -10.0913912593 -10.0913912593 -10.0913912593 Force two-norm initial, final = 0.270662 0.270662 Force max component initial, final = 0.159265 0.159265 Final line search alpha, max atom move = 1.19759e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 94.14 Neigh | 0.040614 | 0.040614 | 0.040614 | 0.0 | 2.66 Comm | 0.0024731 | 0.0024731 | 0.0024731 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.04642 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95 -10.092006 -10.092006 41.099294 12.300566 58.996643 52.000673 -10.092006 0 96 -10.092006 -10.092006 41.099294 12.300566 58.996643 52.000673 -10.092006 0 Loop time of 1.5553 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 = -10.0920059083 -10.0920059083 -10.0920059083 Force two-norm initial, final = 0.263932 0.263932 Force max component initial, final = 0.154384 0.154384 Final line search alpha, max atom move = 1.23546e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.523 | 1.523 | 1.523 | 0.0 | 97.92 Neigh | 0.0038548 | 0.0038548 | 0.0038548 | 0.0 | 0.25 Comm | 0.0024774 | 0.0024774 | 0.0024774 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68666 Ave neighs/atom = 591.948 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 -10.092598 -10.092598 39.981239 13.757362 57.123958 49.062397 -10.092598 0 97 -10.092598 -10.092598 39.981239 13.757362 57.123958 49.062397 -10.092598 0 Loop time of 1.53041 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 = -10.0925980347 -10.0925980347 -10.0925980347 Force two-norm initial, final = 0.257581 0.257581 Force max component initial, final = 0.149483 0.149483 Final line search alpha, max atom move = 1.27596e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 96.55 Neigh | 0.044858 | 0.044858 | 0.044858 | 0.0 | 2.93 Comm | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.005472 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97 -10.093165 -10.093165 38.911358 15.238491 55.246605 46.248978 -10.093165 0 98 -10.093165 -10.093165 38.911358 15.238491 55.246605 46.248978 -10.093165 0 Loop time of 1.55226 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 = -10.0931647946 -10.0931647946 -10.0931647946 Force two-norm initial, final = 0.251633 0.251633 Force max component initial, final = 0.144571 0.144571 Final line search alpha, max atom move = 1.31932e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 92.91 Neigh | 0.040787 | 0.040787 | 0.040787 | 0.0 | 2.63 Comm | 0.022869 | 0.022869 | 0.022869 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Other | | 0.04638 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98 -10.093703 -10.093703 37.895055 16.743408 53.367117 43.574639 -10.093703 0 99 -10.093703 -10.093703 37.895055 16.743408 53.367117 43.574639 -10.093703 0 Loop time of 1.52957 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 = -10.0937033176 -10.0937033176 -10.0937033176 Force two-norm initial, final = 0.246113 0.246113 Force max component initial, final = 0.139652 0.139652 Final line search alpha, max atom move = 1.36578e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 97.88 Neigh | 0.0038869 | 0.0038869 | 0.0038869 | 0.0 | 0.25 Comm | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 -10.094211 -10.094211 36.937769 18.2716 51.487963 41.053745 -10.094211 0 100 -10.094211 -10.094211 36.937769 18.2716 51.487963 41.053745 -10.094211 0 Loop time of 1.53119 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 = -10.0942107099 -10.0942107099 -10.0942107099 Force two-norm initial, final = 0.24104 0.24104 Force max component initial, final = 0.134735 0.134735 Final line search alpha, max atom move = 1.41563e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4826 | 1.4826 | 1.4826 | 0.0 | 96.83 Neigh | 0.024222 | 0.024222 | 0.024222 | 0.0 | 1.58 Comm | 0.00246 | 0.00246 | 0.00246 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.02181 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -10.094684 -10.094684 36.044971 19.82258 49.611545 38.700789 -10.094684 0 101 -10.094684 -10.094684 36.044971 19.82258 49.611545 38.700789 -10.094684 0 Loop time of 1.51236 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 = -10.0946840559 -10.0946840559 -10.0946840559 Force two-norm initial, final = 0.236431 0.236431 Force max component initial, final = 0.129825 0.129825 Final line search alpha, max atom move = 1.46917e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.464 | 1.464 | 1.464 | 0.0 | 96.80 Neigh | 0.0039101 | 0.0039101 | 0.0039101 | 0.0 | 0.26 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.02163 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101 -10.09512 -10.09512 35.222157 21.395881 47.740194 36.530395 -10.09512 0 102 -10.09512 -10.09512 35.222157 21.395881 47.740194 36.530395 -10.09512 0 Loop time of 1.5299 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 = -10.0951204208 -10.0951204208 -10.0951204208 Force two-norm initial, final = 0.232297 0.232297 Force max component initial, final = 0.124928 0.124928 Final line search alpha, max atom move = 1.52676e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4775 | 1.4775 | 1.4775 | 0.0 | 96.57 Neigh | 0.0038681 | 0.0038681 | 0.0038681 | 0.0 | 0.25 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9221 ave 9221 max 9221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102 -10.095517 -10.095517 34.474841 22.991057 45.876163 34.557302 -10.095517 0 103 -10.095517 -10.095517 34.474841 22.991057 45.876163 34.557302 -10.095517 0 Loop time of 1.53219 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 = -10.0955168523 -10.0955168523 -10.0955168523 Force two-norm initial, final = 0.228648 0.228648 Force max component initial, final = 0.12005 0.12005 Final line search alpha, max atom move = 1.5888e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 91.49 Neigh | 0.024325 | 0.024325 | 0.024325 | 0.0 | 1.59 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.0831 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103 -10.095791 -10.095791 33.868943 24.608356 44.088168 32.910306 -10.095791 0 104 -10.095791 -10.095791 33.868943 24.608356 44.088168 32.910306 -10.095791 0 Loop time of 1.53189 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 = -10.095791361 -10.095791361 -10.095791361 Force two-norm initial, final = 0.225692 0.225692 Force max component initial, final = 0.115371 0.115371 Final line search alpha, max atom move = 1.65323e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4222 | 1.4222 | 1.4222 | 0.0 | 92.84 Neigh | 0.044568 | 0.044568 | 0.044568 | 0.0 | 2.91 Comm | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.00 Other | | 0.0626 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 -10.09602 -10.09602 33.349568 26.246708 42.311688 31.490308 -10.09602 0 105 -10.09602 -10.09602 33.349568 26.246708 42.311688 31.490308 -10.09602 0 Loop time of 1.50948 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 = -10.0960200533 -10.0960200533 -10.0960200533 Force two-norm initial, final = 0.223215 0.223215 Force max component initial, final = 0.110722 0.110722 Final line search alpha, max atom move = 1.72264e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 95.16 Neigh | 0.024185 | 0.024185 | 0.024185 | 0.0 | 1.60 Comm | 0.043222 | 0.043222 | 0.043222 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.005533 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105 -10.096279 -10.096279 32.861908 27.904954 40.482242 30.198528 -10.096279 0 106 -10.096279 -10.096279 32.861908 27.904954 40.482242 30.198528 -10.096279 0 Loop time of 1.52576 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 = -10.0962789147 -10.0962789147 -10.0962789147 Force two-norm initial, final = 0.22103 0.22103 Force max component initial, final = 0.105935 0.105935 Final line search alpha, max atom move = 1.80049e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4528 | 1.4528 | 1.4528 | 0.0 | 95.22 Neigh | 0.0039439 | 0.0039439 | 0.0039439 | 0.0 | 0.26 Comm | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.0666 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106 -10.096486 -10.096486 32.471914 29.583325 38.66831 29.164107 -10.096486 0 107 -10.096486 -10.096486 32.471914 29.583325 38.66831 29.164107 -10.096486 0 Loop time of 1.53069 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 = -10.0964859048 -10.0964859048 -10.0964859048 Force two-norm initial, final = 0.21934 0.21934 Force max component initial, final = 0.101188 0.101188 Final line search alpha, max atom move = 1.88495e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 95.23 Neigh | 0.044537 | 0.044537 | 0.044537 | 0.0 | 2.91 Comm | 0.0024524 | 0.0024524 | 0.0024524 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107 -10.096678 -10.096678 32.154932 31.279509 36.786539 28.398749 -10.096678 0 108 -10.096678 -10.096678 32.154932 31.279509 36.786539 28.398749 -10.096678 0 Loop time of 1.53602 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 = -10.0966775314 -10.0966775314 -10.0966775314 Force two-norm initial, final = 0.218042 0.218042 Force max component initial, final = 0.0962639 0.0962639 Final line search alpha, max atom move = 1.98138e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 91.78 Neigh | 0.044764 | 0.044764 | 0.044764 | 0.0 | 2.91 Comm | 0.022869 | 0.022869 | 0.022869 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.05855 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108 -10.096772 -10.096772 31.976857 32.996748 35.008898 27.924925 -10.096772 0 109 -10.096772 -10.096772 31.976857 32.996748 35.008898 27.924925 -10.096772 0 Loop time of 1.50732 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 = -10.0967717984 -10.0967717984 -10.0967717984 Force two-norm initial, final = 0.217351 0.217351 Force max component initial, final = 0.0916121 0.0916121 Final line search alpha, max atom move = 2.08198e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4952 | 1.4952 | 1.4952 | 0.0 | 99.20 Neigh | 0.0039051 | 0.0039051 | 0.0039051 | 0.0 | 0.26 Comm | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.005614 | | | 0.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68698 ave 68698 max 68698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68698 Ave neighs/atom = 592.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109 -10.096707 -10.096707 31.988134 34.721793 33.266373 27.976236 -10.096707 0 110 -10.096707 -10.096707 31.988134 34.721793 33.266373 27.976236 -10.096707 0 Loop time of 1.524 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 = -10.0967069032 -10.0967069032 -10.0967069032 Force two-norm initial, final = 0.217362 0.217362 Force max component initial, final = 0.0908608 0.0908608 Final line search alpha, max atom move = 2.0992e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 95.75 Neigh | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 0.25 Comm | 0.018756 | 0.018756 | 0.018756 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.04212 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110 -10.096659 -10.096659 32.056665 33.102605 35.042707 28.024683 -10.096659 0 111 -10.096659 -10.096659 32.056665 33.102605 35.042707 28.024683 -10.096659 0 Loop time of 1.55021 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 = -10.0966590666 -10.0966590666 -10.0966590666 Force two-norm initial, final = 0.217586 0.217586 Force max component initial, final = 0.0917006 0.0917006 Final line search alpha, max atom move = 2.07997e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4772 | 1.4772 | 1.4772 | 0.0 | 95.29 Neigh | 0.0038431 | 0.0038431 | 0.0038431 | 0.0 | 0.25 Comm | 0.022837 | 0.022837 | 0.022837 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020479 | 0.020479 | 0.020479 | 0.0 | 1.32 Other | | 0.02589 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68714 ave 68714 max 68714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68714 Ave neighs/atom = 592.362 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111 -10.09665 -10.09665 32.163884 31.329453 36.805098 28.357103 -10.09665 0 112 -10.09665 -10.09665 32.163884 31.329453 36.805098 28.357103 -10.09665 0 Loop time of 1.52429 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 = -10.0966496162 -10.0966496162 -10.0966496162 Force two-norm initial, final = 0.218075 0.218075 Force max component initial, final = 0.0963124 0.0963124 Final line search alpha, max atom move = 1.98038e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 95.23 Neigh | 0.0037999 | 0.0037999 | 0.0037999 | 0.0 | 0.25 Comm | 0.0023615 | 0.0023615 | 0.0023615 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.0665 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112 -10.096464 -10.096464 32.47084 29.630647 38.685762 29.096111 -10.096464 0 113 -10.096464 -10.096464 32.47084 29.630647 38.685762 29.096111 -10.096464 0 Loop time of 1.52853 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 = -10.0964636019 -10.0964636019 -10.0964636019 Force two-norm initial, final = 0.219343 0.219343 Force max component initial, final = 0.101234 0.101234 Final line search alpha, max atom move = 1.8841e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5169 | 1.5169 | 1.5169 | 0.0 | 99.24 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.25 Comm | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.005395 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113 -10.096262 -10.096262 32.851297 27.949712 40.498758 30.105422 -10.096262 0 114 -10.096262 -10.096262 32.851297 27.949712 40.498758 30.105422 -10.096262 0 Loop time of 1.55159 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 = -10.0962619808 -10.0962619808 -10.0962619808 Force two-norm initial, final = 0.221002 0.221002 Force max component initial, final = 0.105978 0.105978 Final line search alpha, max atom move = 1.79976e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4663 | 1.4663 | 1.4663 | 0.0 | 94.50 Neigh | 0.040593 | 0.040593 | 0.040593 | 0.0 | 2.62 Comm | 0.039111 | 0.039111 | 0.039111 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.005542 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114 -10.096008 -10.096008 33.329914 26.288957 42.327459 31.373324 -10.096008 0 115 -10.096008 -10.096008 33.329914 26.288957 42.327459 31.373324 -10.096008 0 Loop time of 1.55717 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 = -10.0960082419 -10.0960082419 -10.0960082419 Force two-norm initial, final = 0.223157 0.223157 Force max component initial, final = 0.110763 0.110763 Final line search alpha, max atom move = 1.722e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 92.67 Neigh | 0.044776 | 0.044776 | 0.044776 | 0.0 | 2.88 Comm | 0.043252 | 0.043252 | 0.043252 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Other | | 0.02608 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115 -10.095715 -10.095715 33.893592 24.64844 44.169953 32.862383 -10.095715 0 116 -10.095715 -10.095715 33.893592 24.64844 44.169953 32.862383 -10.095715 0 Loop time of 1.53015 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 = -10.0957152644 -10.0957152644 -10.0957152644 Force two-norm initial, final = 0.225783 0.225783 Force max component initial, final = 0.115585 0.115585 Final line search alpha, max atom move = 1.65017e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 99.23 Neigh | 0.003835 | 0.003835 | 0.003835 | 0.0 | 0.25 Comm | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Other | | 0.005439 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116 -10.095416 -10.095416 34.514116 23.028668 45.990952 34.522727 -10.095416 0 117 -10.095416 -10.095416 34.514116 23.028668 45.990952 34.522727 -10.095416 0 Loop time of 1.57713 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 = -10.0954157062 -10.0954157062 -10.0954157062 Force two-norm initial, final = 0.228795 0.228795 Force max component initial, final = 0.12035 0.12035 Final line search alpha, max atom move = 1.58483e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 94.07 Neigh | 0.044707 | 0.044707 | 0.044707 | 0.0 | 2.83 Comm | 0.002435 | 0.002435 | 0.002435 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.04632 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117 -10.095024 -10.095024 35.253896 21.431138 47.854924 36.475626 -10.095024 0 118 -10.095024 -10.095024 35.253896 21.431138 47.854924 36.475626 -10.095024 0 Loop time of 1.53163 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 = -10.0950236261 -10.0950236261 -10.0950236261 Force two-norm initial, final = 0.232421 0.232421 Force max component initial, final = 0.125228 0.125228 Final line search alpha, max atom move = 1.5231e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 96.84 Neigh | 0.040527 | 0.040527 | 0.040527 | 0.0 | 2.65 Comm | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.005443 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118 -10.094591 -10.094591 36.069665 19.855544 49.726435 38.627016 -10.094591 0 119 -10.094591 -10.094591 36.069665 19.855544 49.726435 38.627016 -10.094591 0 Loop time of 1.53536 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 = -10.0945913715 -10.0945913715 -10.0945913715 Force two-norm initial, final = 0.236531 0.236531 Force max component initial, final = 0.130125 0.130125 Final line search alpha, max atom move = 1.46578e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4621 | 1.4621 | 1.4621 | 0.0 | 95.23 Neigh | 0.0040159 | 0.0040159 | 0.0040159 | 0.0 | 0.26 Comm | 0.0024605 | 0.0024605 | 0.0024605 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.06668 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119 -10.094122 -10.094122 36.955906 18.302334 51.603238 40.962146 -10.094122 0 120 -10.094122 -10.094122 36.955906 18.302334 51.603238 40.962146 -10.094122 0 Loop time of 1.53621 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 = -10.0941218963 -10.0941218963 -10.0941218963 Force two-norm initial, final = 0.241116 0.241116 Force max component initial, final = 0.135037 0.135037 Final line search alpha, max atom move = 1.41247e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 95.25 Neigh | 0.003921 | 0.003921 | 0.003921 | 0.0 | 0.26 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120 -10.093618 -10.093618 37.907121 16.771972 53.483009 43.466383 -10.093618 0 121 -10.093618 -10.093618 37.907121 16.771972 53.483009 43.466383 -10.093618 0 Loop time of 1.55189 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 = -10.0936181369 -10.0936181369 -10.0936181369 Force two-norm initial, final = 0.246165 0.246165 Force max component initial, final = 0.139956 0.139956 Final line search alpha, max atom move = 1.36282e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 92.67 Neigh | 0.024367 | 0.024367 | 0.024367 | 0.0 | 1.57 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.06657 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121 -10.093083 -10.093083 38.917839 15.264944 55.363352 46.12522 -10.093083 0 122 -10.093083 -10.093083 38.917839 15.264944 55.363352 46.12522 -10.093083 0 Loop time of 1.53024 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 = -10.0930830106 -10.0930830106 -10.0930830106 Force two-norm initial, final = 0.251661 0.251661 Force max component initial, final = 0.144876 0.144876 Final line search alpha, max atom move = 1.31654e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 96.56 Neigh | 0.0449 | 0.0449 | 0.0449 | 0.0 | 2.93 Comm | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.00 Other | | 0.005352 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 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 : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122 -10.092519 -10.092519 39.982615 13.781759 57.241803 48.924282 -10.092519 0 123 -10.092519 -10.092519 39.982615 13.781759 57.241803 48.924282 -10.092519 0 Loop time of 1.55747 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 = -10.0925194134 -10.0925194134 -10.0925194134 Force two-norm initial, final = 0.257585 0.257585 Force max component initial, final = 0.149792 0.149792 Final line search alpha, max atom move = 1.27333e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4681 | 1.4681 | 1.4681 | 0.0 | 94.26 Neigh | 0.044668 | 0.044668 | 0.044668 | 0.0 | 2.87 Comm | 0.018687 | 0.018687 | 0.018687 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02595 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68710 ave 68710 max 68710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68710 Ave neighs/atom = 592.328 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 : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123 -10.09193 -10.09193 41.096043 12.32296 59.115835 51.849334 -10.09193 0 124 -10.09193 -10.09193 41.096043 12.32296 59.115835 51.849334 -10.09193 0 Loop time of 1.55666 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 = -10.0919302176 -10.0919302176 -10.0919302176 Force two-norm initial, final = 0.263913 0.263913 Force max component initial, final = 0.154696 0.154696 Final line search alpha, max atom move = 1.23297e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 95.31 Neigh | 0.044546 | 0.044546 | 0.044546 | 0.0 | 2.86 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Other | | 0.005533 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68714 ave 68714 max 68714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68714 Ave neighs/atom = 592.362 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124 -10.091318 -10.091318 42.252756 10.889121 60.982861 54.886286 -10.091318 0 125 -10.091318 -10.091318 42.252756 10.889121 60.982861 54.886286 -10.091318 0 Loop time of 1.55224 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 = -10.0913182693 -10.0913182693 -10.0913182693 Force two-norm initial, final = 0.270621 0.270621 Force max component initial, final = 0.159581 0.159581 Final line search alpha, max atom move = 1.19522e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4713 | 1.4713 | 1.4713 | 0.0 | 94.79 Neigh | 0.020091 | 0.020091 | 0.020091 | 0.0 | 1.29 Comm | 0.039066 | 0.039066 | 0.039066 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.02172 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68746 ave 68746 max 68746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68746 Ave neighs/atom = 592.638 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125 -10.090686 -10.090686 43.447434 9.4808511 62.840244 58.021207 -10.090686 0 126 -10.090686 -10.090686 43.447434 9.4808511 62.840244 58.021207 -10.090686 0 Loop time of 1.55374 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 = -10.0906863864 -10.0906863864 -10.0906863864 Force two-norm initial, final = 0.277678 0.277678 Force max component initial, final = 0.164442 0.164442 Final line search alpha, max atom move = 1.15989e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 95.58 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 2.61 Comm | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126 -10.090037 -10.090037 44.674807 8.0987982 64.685296 61.240327 -10.090037 0 127 -10.090037 -10.090037 44.674807 8.0987982 64.685296 61.240327 -10.090037 0 Loop time of 1.53272 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 = -10.090037356 -10.090037356 -10.090037356 Force two-norm initial, final = 0.285053 0.285053 Force max component initial, final = 0.16927 0.16927 Final line search alpha, max atom move = 1.12681e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 96.57 Neigh | 0.044662 | 0.044662 | 0.044662 | 0.0 | 2.91 Comm | 0.0023766 | 0.0023766 | 0.0023766 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.00543 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127 -10.089334 -10.089334 45.959799 6.8007671 66.516618 64.562012 -10.089334 0 128 -10.089334 -10.089334 45.959799 6.8007671 66.516618 64.562012 -10.089334 0 Loop time of 1.55324 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 = -10.0893344964 -10.0893344964 -10.0893344964 Force two-norm initial, final = 0.292773 0.292773 Force max component initial, final = 0.174062 0.174062 Final line search alpha, max atom move = 1.09579e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5207 | 1.5207 | 1.5207 | 0.0 | 97.91 Neigh | 0.0041871 | 0.0041871 | 0.0041871 | 0.0 | 0.27 Comm | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.02582 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128 -10.08862 -10.08862 47.26679 5.5298526 68.330101 67.940416 -10.08862 0 129 -10.08862 -10.08862 47.26679 5.5298526 68.330101 67.940416 -10.08862 0 Loop time of 1.55261 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 = -10.0886203997 -10.0886203997 -10.0886203997 Force two-norm initial, final = 0.30074 0.30074 Force max component initial, final = 0.178808 0.178808 Final line search alpha, max atom move = 1.0667e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 95.29 Neigh | 0.024252 | 0.024252 | 0.024252 | 0.0 | 1.56 Comm | 0.022908 | 0.022908 | 0.022908 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.02596 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68714 ave 68714 max 68714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68714 Ave neighs/atom = 592.362 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 : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129 -10.087937 -10.087937 48.560836 4.2301189 70.121642 71.330747 -10.087937 0 130 -10.087937 -10.087937 48.560836 4.2301189 70.121642 71.330747 -10.087937 0 Loop time of 1.53262 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 = -10.0879368223 -10.0879368223 -10.0879368223 Force two-norm initial, final = 0.308862 0.308862 Force max component initial, final = 0.18666 0.18666 Final line search alpha, max atom move = 1.02183e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4843 | 1.4843 | 1.4843 | 0.0 | 96.85 Neigh | 0.0037961 | 0.0037961 | 0.0037961 | 0.0 | 0.25 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.0217 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68714 ave 68714 max 68714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68714 Ave neighs/atom = 592.362 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130 -10.087247 -10.087247 49.867134 2.9595889 71.88976 74.752052 -10.087247 0 131 -10.087247 -10.087247 49.867134 2.9595889 71.88976 74.752052 -10.087247 0 Loop time of 1.53198 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 = -10.0872468803 -10.0872468803 -10.0872468803 Force two-norm initial, final = 0.31716 0.31716 Force max component initial, final = 0.195613 0.195613 Final line search alpha, max atom move = 9.75063e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 96.58 Neigh | 0.044632 | 0.044632 | 0.044632 | 0.0 | 2.91 Comm | 0.0023012 | 0.0023012 | 0.0023012 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.005348 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68714 ave 68714 max 68714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68714 Ave neighs/atom = 592.362 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131 -10.086553 -10.086553 51.180759 1.7191051 73.631629 78.191543 -10.086553 0 132 -10.086553 -10.086553 51.180759 1.7191051 73.631629 78.191543 -10.086553 0 Loop time of 1.55342 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 = -10.0865531664 -10.0865531664 -10.0865531664 Force two-norm initial, final = 0.325597 0.325597 Force max component initial, final = 0.204613 0.204613 Final line search alpha, max atom move = 9.32172e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4806 | 1.4806 | 1.4806 | 0.0 | 95.31 Neigh | 0.003792 | 0.003792 | 0.003792 | 0.0 | 0.24 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Other | | 0.04622 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68714 ave 68714 max 68714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68714 Ave neighs/atom = 592.362 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 : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132 -10.085858 -10.085858 52.496875 0.50954592 75.344416 81.636662 -10.085858 0 133 -10.085858 -10.085858 52.496875 0.50954592 75.344416 81.636662 -10.085858 0 Loop time of 1.55347 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 = -10.0858582257 -10.0858582257 -10.0858582257 Force two-norm initial, final = 0.334135 0.334135 Force max component initial, final = 0.213629 0.213629 Final line search alpha, max atom move = 8.92833e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 95.29 Neigh | 0.024309 | 0.024309 | 0.024309 | 0.0 | 1.56 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.00 Other | | 0.02583 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68714 ave 68714 max 68714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68714 Ave neighs/atom = 592.362 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 : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 -10.085165 -10.085165 53.810737 -0.66817665 77.025288 85.075099 -10.085165 0 134 -10.085165 -10.085165 53.810737 -0.66817665 77.025288 85.075099 -10.085165 0 Loop time of 1.53791 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 = -10.0851645529 -10.0851645529 -10.0851645529 Force two-norm initial, final = 0.342738 0.342738 Force max component initial, final = 0.222627 0.222627 Final line search alpha, max atom move = 8.56748e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5057 | 1.5057 | 1.5057 | 0.0 | 97.90 Neigh | 0.0038648 | 0.0038648 | 0.0038648 | 0.0 | 0.25 Comm | 0.0024505 | 0.0024505 | 0.0024505 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68722 ave 68722 max 68722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68722 Ave neighs/atom = 592.431 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 : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -10.084475 -10.084475 55.117702 -1.8131201 78.67142 88.494804 -10.084475 0 135 -10.084475 -10.084475 55.117702 -1.8131201 78.67142 88.494804 -10.084475 0 Loop time of 1.533 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 = -10.0844745892 -10.0844745892 -10.0844745892 Force two-norm initial, final = 0.351367 0.351367 Force max component initial, final = 0.231575 0.231575 Final line search alpha, max atom move = 8.23641e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 95.52 Neigh | 0.0037718 | 0.0037718 | 0.0037718 | 0.0 | 0.25 Comm | 0.039127 | 0.039127 | 0.039127 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.0257 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135 -10.083801 -10.083801 56.405667 -2.9389736 80.280006 91.875969 -10.083801 0 136 -10.083801 -10.083801 56.405667 -2.9389736 80.280006 91.875969 -10.083801 0 Loop time of 1.55433 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 = -10.0838006171 -10.0838006171 -10.0838006171 Force two-norm initial, final = 0.359972 0.359972 Force max component initial, final = 0.240423 0.240423 Final line search alpha, max atom move = 7.9333e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.506 | 1.506 | 1.506 | 0.0 | 96.89 Neigh | 0.0039029 | 0.0039029 | 0.0039029 | 0.0 | 0.25 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.02159 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136 -10.083135 -10.083135 57.677686 -4.0302211 81.848261 95.215018 -10.083135 0 137 -10.083135 -10.083135 57.677686 -4.0302211 81.848261 95.215018 -10.083135 0 Loop time of 1.55144 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 = -10.0831351755 -10.0831351755 -10.0831351755 Force two-norm initial, final = 0.36853 0.36853 Force max component initial, final = 0.249161 0.249161 Final line search alpha, max atom move = 7.65509e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4621 | 1.4621 | 1.4621 | 0.0 | 94.24 Neigh | 0.0242 | 0.0242 | 0.0242 | 0.0 | 1.56 Comm | 0.0024681 | 0.0024681 | 0.0024681 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Other | | 0.0626 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68722 ave 68722 max 68722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68722 Ave neighs/atom = 592.431 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 -10.082471 -10.082471 58.937084 -5.0710833 83.373436 98.508901 -10.082471 0 138 -10.082471 -10.082471 58.937084 -5.0710833 83.373436 98.508901 -10.082471 0 Loop time of 1.55608 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 = -10.0824705388 -10.0824705388 -10.0824705388 Force two-norm initial, final = 0.37702 0.37702 Force max component initial, final = 0.25778 0.25778 Final line search alpha, max atom move = 7.39912e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4834 | 1.4834 | 1.4834 | 0.0 | 95.33 Neigh | 0.024106 | 0.024106 | 0.024106 | 0.0 | 1.55 Comm | 0.0023756 | 0.0023756 | 0.0023756 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.00 Other | | 0.04616 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 -10.081819 -10.081819 60.172133 -6.0751664 84.85282 101.73875 -10.081819 0 139 -10.081819 -10.081819 60.172133 -6.0751664 84.85282 101.73875 -10.081819 0 Loop time of 1.53706 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 = -10.0818187785 -10.0818187785 -10.0818187785 Force two-norm initial, final = 0.385393 0.385393 Force max component initial, final = 0.266232 0.266232 Final line search alpha, max atom move = 7.16423e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5254 | 1.5254 | 1.5254 | 0.0 | 99.24 Neigh | 0.0037899 | 0.0037899 | 0.0037899 | 0.0 | 0.25 Comm | 0.0024202 | 0.0024202 | 0.0024202 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.005364 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68682 ave 68682 max 68682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68682 Ave neighs/atom = 592.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 -10.081182 -10.081182 61.378783 -7.0414346 86.283751 104.89403 -10.081182 0 140 -10.081182 -10.081182 61.378783 -7.0414346 86.283751 104.89403 -10.081182 0 Loop time of 1.53725 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 = -10.081182021 -10.081182021 -10.081182021 Force two-norm initial, final = 0.393616 0.393616 Force max component initial, final = 0.274489 0.274489 Final line search alpha, max atom move = 6.94872e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5051 | 1.5051 | 1.5051 | 0.0 | 97.91 Neigh | 0.003782 | 0.003782 | 0.003782 | 0.0 | 0.25 Comm | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.02597 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68710 ave 68710 max 68710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68710 Ave neighs/atom = 592.328 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140 -10.080602 -10.080602 62.522863 -8.0080089 87.61558 107.96102 -10.080602 0 141 -10.080602 -10.080602 62.522863 -8.0080089 87.61558 107.96102 -10.080602 0 Loop time of 1.55688 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 = -10.0806019165 -10.0806019165 -10.0806019165 Force two-norm initial, final = 0.401583 0.401583 Force max component initial, final = 0.282515 0.282515 Final line search alpha, max atom move = 6.75132e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 92.69 Neigh | 0.044662 | 0.044662 | 0.044662 | 0.0 | 2.87 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68710 ave 68710 max 68710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68710 Ave neighs/atom = 592.328 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141 -10.080001 -10.080001 63.660956 -8.8956501 88.941508 110.93701 -10.080001 0 142 -10.080001 -10.080001 63.660956 -8.8956501 88.941508 110.93701 -10.080001 0 Loop time of 1.55212 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 = -10.0800014682 -10.0800014682 -10.0800014682 Force two-norm initial, final = 0.40941 0.40941 Force max component initial, final = 0.290303 0.290303 Final line search alpha, max atom move = 6.57021e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4793 | 1.4793 | 1.4793 | 0.0 | 95.31 Neigh | 0.044635 | 0.044635 | 0.044635 | 0.0 | 2.88 Comm | 0.002352 | 0.002352 | 0.002352 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.02577 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68702 ave 68702 max 68702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68702 Ave neighs/atom = 592.259 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 : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142 -10.079383 -10.079383 64.789467 -9.6715194 90.216677 113.82324 -10.079383 0 143 -10.079383 -10.079383 64.789467 -9.6715194 90.216677 113.82324 -10.079383 0 Loop time of 1.55358 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 = -10.079382547 -10.079382547 -10.079382547 Force two-norm initial, final = 0.417017 0.417017 Force max component initial, final = 0.297855 0.297855 Final line search alpha, max atom move = 6.40361e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 95.29 Neigh | 0.044702 | 0.044702 | 0.044702 | 0.0 | 2.88 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Other | | 0.005599 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68702 ave 68702 max 68702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68702 Ave neighs/atom = 592.259 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 : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143 -10.078826 -10.078826 65.844483 -10.476768 91.428044 116.58217 -10.078826 0 144 -10.078826 -10.078826 65.844483 -10.476768 91.428044 116.58217 -10.078826 0 Loop time of 1.55381 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 = -10.0788260751 -10.0788260751 -10.0788260751 Force two-norm initial, final = 0.424327 0.424327 Force max component initial, final = 0.305075 0.305075 Final line search alpha, max atom move = 6.25207e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4846 | 1.4846 | 1.4846 | 0.0 | 95.55 Neigh | 0.040784 | 0.040784 | 0.040784 | 0.0 | 2.62 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Other | | 0.005548 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68702 ave 68702 max 68702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68702 Ave neighs/atom = 592.259 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144 -10.078294 -10.078294 66.853044 -11.23907 92.57867 119.21953 -10.078294 0 145 -10.078294 -10.078294 66.853044 -11.23907 92.57867 119.21953 -10.078294 0 Loop time of 1.55385 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 = -10.0782940834 -10.0782940834 -10.0782940834 Force two-norm initial, final = 0.431338 0.431338 Force max component initial, final = 0.311976 0.311976 Final line search alpha, max atom move = 6.11376e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5053 | 1.5053 | 1.5053 | 0.0 | 96.88 Neigh | 0.040565 | 0.040565 | 0.040565 | 0.0 | 2.61 Comm | 0.0024278 | 0.0024278 | 0.0024278 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Other | | 0.005473 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68702 ave 68702 max 68702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68702 Ave neighs/atom = 592.259 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 : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145 -10.077769 -10.077769 67.827069 -11.940663 93.666357 121.75551 -10.077769 0 146 -10.077769 -10.077769 67.827069 -11.940663 93.666357 121.75551 -10.077769 0 Loop time of 1.55265 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 = -10.0777685206 -10.0777685206 -10.0777685206 Force two-norm initial, final = 0.438074 0.438074 Force max component initial, final = 0.318613 0.318613 Final line search alpha, max atom move = 5.98642e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 94.00 Neigh | 0.044542 | 0.044542 | 0.044542 | 0.0 | 2.87 Comm | 0.0023346 | 0.0023346 | 0.0023346 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Other | | 0.04617 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68702 ave 68702 max 68702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68702 Ave neighs/atom = 592.259 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 : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146 -10.07729 -10.07729 68.733423 -12.61421 94.689008 124.12547 -10.07729 0 147 -10.07729 -10.07729 68.733423 -12.61421 94.689008 124.12547 -10.07729 0 Loop time of 1.55601 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 = -10.0772904302 -10.0772904302 -10.0772904302 Force two-norm initial, final = 0.444409 0.444409 Force max component initial, final = 0.324814 0.324814 Final line search alpha, max atom move = 5.87212e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5035 | 1.5035 | 1.5035 | 0.0 | 96.62 Neigh | 0.02423 | 0.02423 | 0.02423 | 0.0 | 1.56 Comm | 0.0023956 | 0.0023956 | 0.0023956 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68694 ave 68694 max 68694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68694 Ave neighs/atom = 592.19 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 : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147 -10.076841 -10.076841 69.584453 -13.241977 95.64464 126.3507 -10.076841 0 148 -10.076841 -10.076841 69.584453 -13.241977 95.64464 126.3507 -10.076841 0 Loop time of 1.55735 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 = -10.0768414755 -10.0768414755 -10.0768414755 Force two-norm initial, final = 0.450371 0.450371 Force max component initial, final = 0.330637 0.330637 Final line search alpha, max atom move = 5.7687e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4887 | 1.4887 | 1.4887 | 0.0 | 95.59 Neigh | 0.024196 | 0.024196 | 0.024196 | 0.0 | 1.55 Comm | 0.022716 | 0.022716 | 0.022716 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.02169 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68718 ave 68718 max 68718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68718 Ave neighs/atom = 592.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148 -10.076423 -10.076423 70.377565 -13.823097 96.531386 128.42441 -10.076423 0 149 -10.076423 -10.076423 70.377565 -13.823097 96.531386 128.42441 -10.076423 0 Loop time of 1.55199 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 = -10.0764230196 -10.0764230196 -10.0764230196 Force two-norm initial, final = 0.455939 0.455939 Force max component initial, final = 0.336064 0.336064 Final line search alpha, max atom move = 5.67555e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 96.62 Neigh | 0.024127 | 0.024127 | 0.024127 | 0.0 | 1.55 Comm | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68742 ave 68742 max 68742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68742 Ave neighs/atom = 592.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149 -10.076036 -10.076036 71.11035 -14.356749 97.347503 130.3403 -10.076036 0 150 -10.076036 -10.076036 71.11035 -14.356749 97.347503 130.3403 -10.076036 0 Loop time of 1.55885 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 = -10.0760363268 -10.0760363268 -10.0760363268 Force two-norm initial, final = 0.461093 0.461093 Force max component initial, final = 0.341078 0.341078 Final line search alpha, max atom move = 5.59213e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4696 | 1.4696 | 1.4696 | 0.0 | 94.27 Neigh | 0.044693 | 0.044693 | 0.044693 | 0.0 | 2.87 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.02584 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68758 ave 68758 max 68758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68758 Ave neighs/atom = 592.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150 -10.075683 -10.075683 71.780593 -14.842163 98.091376 132.09257 -10.075683 0 151 -10.075683 -10.075683 71.780593 -14.842163 98.091376 132.09257 -10.075683 0 Loop time of 1.5548 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 = -10.0756825601 -10.0756825601 -10.0756825601 Force two-norm initial, final = 0.465814 0.465814 Force max component initial, final = 0.345663 0.345663 Final line search alpha, max atom move = 5.51794e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 92.94 Neigh | 0.0038559 | 0.0038559 | 0.0038559 | 0.0 | 0.25 Comm | 0.022844 | 0.022844 | 0.022844 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.08308 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9213 ave 9213 max 9213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68758 ave 68758 max 68758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68758 Ave neighs/atom = 592.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151 -10.075402 -10.075402 72.356064 -15.315884 98.740219 133.64386 -10.075402 0 152 -10.075402 -10.075402 72.356064 -15.315884 98.740219 133.64386 -10.075402 0 Loop time of 1.55531 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 = -10.0754023155 -10.0754023155 -10.0754023155 Force two-norm initial, final = 0.470002 0.470002 Force max component initial, final = 0.349722 0.349722 Final line search alpha, max atom move = 5.45389e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 91.35 Neigh | 0.044837 | 0.044837 | 0.044837 | 0.0 | 2.88 Comm | 0.063653 | 0.063653 | 0.063653 | 0.0 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68766 ave 68766 max 68766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68766 Ave neighs/atom = 592.81 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 : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 -10.075118 -10.075118 72.895028 -15.697157 99.346938 135.0353 -10.075118 0 153 -10.075118 -10.075118 72.895028 -15.697157 99.346938 135.0353 -10.075118 0 Loop time of 1.53724 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 = -10.0751179262 -10.0751179262 -10.0751179262 Force two-norm initial, final = 0.473791 0.473791 Force max component initial, final = 0.353364 0.353364 Final line search alpha, max atom move = 5.3977e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 98.16 Neigh | 0.0039461 | 0.0039461 | 0.0039461 | 0.0 | 0.26 Comm | 0.0023963 | 0.0023963 | 0.0023963 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.02188 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68774 ave 68774 max 68774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68774 Ave neighs/atom = 592.879 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153 -10.074909 -10.074909 73.335486 -16.089484 99.843768 136.25217 -10.074909 0 154 -10.074909 -10.074909 73.335486 -16.089484 99.843768 136.25217 -10.074909 0 Loop time of 1.53737 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 = -10.0749092575 -10.0749092575 -10.0749092575 Force two-norm initial, final = 0.477074 0.477074 Force max component initial, final = 0.356548 0.356548 Final line search alpha, max atom move = 5.34949e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4889 | 1.4889 | 1.4889 | 0.0 | 96.85 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.25 Comm | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Other | | 0.04221 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68726 ave 68726 max 68726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68726 Ave neighs/atom = 592.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 -10.074718 -10.074718 73.721524 -16.414485 100.28456 137.29449 -10.074718 0 155 -10.074718 -10.074718 73.721524 -16.414485 100.28456 137.29449 -10.074718 0 Loop time of 1.555 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 = -10.0747175189 -10.0747175189 -10.0747175189 Force two-norm initial, final = 0.47991 0.47991 Force max component initial, final = 0.359275 0.359275 Final line search alpha, max atom move = 5.30888e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5229 | 1.5229 | 1.5229 | 0.0 | 97.93 Neigh | 0.0038972 | 0.0038972 | 0.0038972 | 0.0 | 0.25 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Other | | 0.005397 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68662 ave 68662 max 68662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68662 Ave neighs/atom = 591.914 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 : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155 -10.074543 -10.074543 74.052034 -16.650247 100.64717 138.15918 -10.074543 0 156 -10.074543 -10.074543 74.052034 -16.650247 100.64717 138.15918 -10.074543 0 Loop time of 1.55427 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 = -10.0745432235 -10.0745432235 -10.0745432235 Force two-norm initial, final = 0.482253 0.482253 Force max component initial, final = 0.361538 0.361538 Final line search alpha, max atom move = 5.27565e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4852 | 1.4852 | 1.4852 | 0.0 | 95.55 Neigh | 0.003855 | 0.003855 | 0.003855 | 0.0 | 0.25 Comm | 0.039202 | 0.039202 | 0.039202 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156 -10.074407 -10.074407 74.310967 -16.8345 100.93086 138.83654 -10.074407 0 157 -10.074407 -10.074407 74.310967 -16.8345 100.93086 138.83654 -10.074407 0 Loop time of 1.5538 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 = -10.0744066035 -10.0744066035 -10.0744066035 Force two-norm initial, final = 0.484089 0.484089 Force max component initial, final = 0.363311 0.363311 Final line search alpha, max atom move = 5.24991e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 93.98 Neigh | 0.044766 | 0.044766 | 0.044766 | 0.0 | 2.88 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157 -10.074308 -10.074308 74.497554 -16.966957 101.13505 139.32457 -10.074308 0 158 -10.074308 -10.074308 74.497554 -16.966957 101.13505 139.32457 -10.074308 0 Loop time of 1.55496 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 = -10.0743080632 -10.0743080632 -10.0743080632 Force two-norm initial, final = 0.485413 0.485413 Force max component initial, final = 0.364588 0.364588 Final line search alpha, max atom move = 5.23152e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 95.57 Neigh | 0.040553 | 0.040553 | 0.040553 | 0.0 | 2.61 Comm | 0.0024529 | 0.0024529 | 0.0024529 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158 -10.074248 -10.074248 74.61124 -17.047407 101.25933 139.6218 -10.074248 0 159 -10.074248 -10.074248 74.61124 -17.047407 101.25933 139.6218 -10.074248 0 Loop time of 1.55514 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 = -10.0742478932 -10.0742478932 -10.0742478932 Force two-norm initial, final = 0.486219 0.486219 Force max component initial, final = 0.365366 0.365366 Final line search alpha, max atom move = 5.22038e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4818 | 1.4818 | 1.4818 | 0.0 | 95.29 Neigh | 0.024441 | 0.024441 | 0.024441 | 0.0 | 1.57 Comm | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.00 Other | | 0.04642 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 160 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 Loop time of 1.55697 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 = -10.0742262704 -10.0742262704 -10.0742262704 Force two-norm initial, final = 0.486505 0.486505 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21644e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5249 | 1.5249 | 1.5249 | 0.0 | 97.94 Neigh | 0.0037949 | 0.0037949 | 0.0037949 | 0.0 | 0.24 Comm | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160 -10.074243 -10.074243 74.618787 -17.051863 101.26731 139.64091 -10.074243 0 161 -10.074243 -10.074243 74.618787 -17.051863 101.26731 139.64091 -10.074243 0 Loop time of 1.57562 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 = -10.0742432571 -10.0742432571 -10.0742432571 Force two-norm initial, final = 0.486271 0.486271 Force max component initial, final = 0.365416 0.365416 Final line search alpha, max atom move = 5.21967e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 91.74 Neigh | 0.02426 | 0.02426 | 0.02426 | 0.0 | 1.54 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Other | | 0.06674 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161 -10.074299 -10.074299 74.512627 -16.975861 101.15099 139.36275 -10.074299 0 162 -10.074299 -10.074299 74.512627 -16.975861 101.15099 139.36275 -10.074299 0 Loop time of 1.55827 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 = -10.0742988014 -10.0742988014 -10.0742988014 Force two-norm initial, final = 0.485516 0.485516 Force max component initial, final = 0.364688 0.364688 Final line search alpha, max atom move = 5.23009e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5465 | 1.5465 | 1.5465 | 0.0 | 99.25 Neigh | 0.00371 | 0.00371 | 0.00371 | 0.0 | 0.24 Comm | 0.0024688 | 0.0024688 | 0.0024688 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.005516 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -10.074432 -10.074432 74.303253 -16.901159 100.9494 138.86152 -10.074432 0 163 -10.074432 -10.074432 74.303253 -16.901159 100.9494 138.86152 -10.074432 0 Loop time of 1.55374 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 = -10.0744323524 -10.0744323524 -10.0744323524 Force two-norm initial, final = 0.484185 0.484185 Force max component initial, final = 0.363376 0.363376 Final line search alpha, max atom move = 5.24897e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5216 | 1.5216 | 1.5216 | 0.0 | 97.93 Neigh | 0.024309 | 0.024309 | 0.024309 | 0.0 | 1.56 Comm | 0.0023766 | 0.0023766 | 0.0023766 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Other | | 0.005425 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 -10.074565 -10.074565 74.051552 -16.72158 100.67355 138.20268 -10.074565 0 164 -10.074565 -10.074565 74.051552 -16.72158 100.67355 138.20268 -10.074565 0 Loop time of 1.55479 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 = -10.0745646548 -10.0745646548 -10.0745646548 Force two-norm initial, final = 0.482398 0.482398 Force max component initial, final = 0.361652 0.361652 Final line search alpha, max atom move = 5.27399e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 95.57 Neigh | 0.0038671 | 0.0038671 | 0.0038671 | 0.0 | 0.25 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.04209 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -10.074735 -10.074735 73.728192 -16.490463 100.31873 137.35631 -10.074735 0 165 -10.074735 -10.074735 73.728192 -16.490463 100.31873 137.35631 -10.074735 0 Loop time of 1.55476 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 = -10.0747346759 -10.0747346759 -10.0747346759 Force two-norm initial, final = 0.480105 0.480105 Force max component initial, final = 0.359437 0.359437 Final line search alpha, max atom move = 5.30649e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.465 | 1.465 | 1.465 | 0.0 | 94.22 Neigh | 0.020316 | 0.020316 | 0.020316 | 0.0 | 1.31 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Other | | 0.04646 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -10.074972 -10.074972 73.311434 -16.199714 99.837633 136.29638 -10.074972 0 166 -10.074972 -10.074972 73.311434 -16.199714 99.837633 136.29638 -10.074972 0 Loop time of 1.57587 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 = -10.0749716212 -10.0749716212 -10.0749716212 Force two-norm initial, final = 0.477185 0.477185 Force max component initial, final = 0.356664 0.356664 Final line search alpha, max atom move = 5.34775e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 91.45 Neigh | 0.024196 | 0.024196 | 0.024196 | 0.0 | 1.54 Comm | 0.043343 | 0.043343 | 0.043343 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Other | | 0.06708 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 -10.075186 -10.075186 72.870298 -15.820309 99.337617 135.09359 -10.075186 0 167 -10.075186 -10.075186 72.870298 -15.820309 99.337617 135.09359 -10.075186 0 Loop time of 1.55254 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 = -10.0751860908 -10.0751860908 -10.0751860908 Force two-norm initial, final = 0.473928 0.473928 Force max component initial, final = 0.353516 0.353516 Final line search alpha, max atom move = 5.39537e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 92.16 Neigh | 0.040676 | 0.040676 | 0.040676 | 0.0 | 2.62 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.00 Other | | 0.06244 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9279 ave 9279 max 9279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -10.075486 -10.075486 72.323022 -15.453161 98.727678 133.69455 -10.075486 0 168 -10.075486 -10.075486 72.323022 -15.453161 98.727678 133.69455 -10.075486 0 Loop time of 1.52868 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 = -10.0754861644 -10.0754861644 -10.0754861644 Force two-norm initial, final = 0.470124 0.470124 Force max component initial, final = 0.349855 0.349855 Final line search alpha, max atom move = 5.45183e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4152 | 1.4152 | 1.4152 | 0.0 | 92.58 Neigh | 0.044572 | 0.044572 | 0.044572 | 0.0 | 2.92 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Other | | 0.04613 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68630 ave 68630 max 68630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68630 Ave neighs/atom = 591.638 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -10.075723 -10.075723 71.784349 -14.946576 98.107401 132.19222 -10.075723 0 169 -10.075723 -10.075723 71.784349 -14.946576 98.107401 132.19222 -10.075723 0 Loop time of 1.5257 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 = -10.0757229406 -10.0757229406 -10.0757229406 Force two-norm initial, final = 0.466066 0.466066 Force max component initial, final = 0.345924 0.345924 Final line search alpha, max atom move = 5.51378e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 97.91 Neigh | 0.0038149 | 0.0038149 | 0.0038149 | 0.0 | 0.25 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.005315 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 -10.076073 -10.076073 71.120479 -14.465517 97.370619 130.45634 -10.076073 0 170 -10.076073 -10.076073 71.120479 -14.465517 97.370619 130.45634 -10.076073 0 Loop time of 1.57289 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 = -10.0760729152 -10.0760729152 -10.0760729152 Force two-norm initial, final = 0.461387 0.461387 Force max component initial, final = 0.341381 0.341381 Final line search alpha, max atom move = 5.58715e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 94.32 Neigh | 0.02431 | 0.02431 | 0.02431 | 0.0 | 1.55 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Other | | 0.0462 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 -10.076456 -10.076456 70.393874 -13.936154 96.561452 128.55632 -10.076456 0 171 -10.076456 -10.076456 70.393874 -13.936154 96.561452 128.55632 -10.076456 0 Loop time of 1.53655 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 = -10.076455919 -10.076455919 -10.076455919 Force two-norm initial, final = 0.456275 0.456275 Force max component initial, final = 0.336409 0.336409 Final line search alpha, max atom move = 5.66973e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4879 | 1.4879 | 1.4879 | 0.0 | 96.84 Neigh | 0.0038831 | 0.0038831 | 0.0038831 | 0.0 | 0.25 Comm | 0.0024705 | 0.0024705 | 0.0024705 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.04219 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68598 ave 68598 max 68598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68598 Ave neighs/atom = 591.362 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 : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 -10.076871 -10.076871 69.60673 -13.35925 95.681504 126.49794 -10.076871 0 172 -10.076871 -10.076871 69.60673 -13.35925 95.681504 126.49794 -10.076871 0 Loop time of 1.53639 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 = -10.076870798 -10.076870798 -10.076870798 Force two-norm initial, final = 0.450747 0.450747 Force max component initial, final = 0.331023 0.331023 Final line search alpha, max atom move = 5.76199e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 95.51 Neigh | 0.0037889 | 0.0037889 | 0.0037889 | 0.0 | 0.25 Comm | 0.059584 | 0.059584 | 0.059584 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.005485 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68598 ave 68598 max 68598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68598 Ave neighs/atom = 591.362 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -10.077277 -10.077277 68.791513 -12.68919 94.744417 124.31931 -10.077277 0 173 -10.077277 -10.077277 68.791513 -12.68919 94.744417 124.31931 -10.077277 0 Loop time of 1.55303 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 = -10.077276943 -10.077276943 -10.077276943 Force two-norm initial, final = 0.444892 0.444892 Force max component initial, final = 0.325322 0.325322 Final line search alpha, max atom move = 5.86296e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 92.94 Neigh | 0.040536 | 0.040536 | 0.040536 | 0.0 | 2.61 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68598 ave 68598 max 68598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68598 Ave neighs/atom = 591.362 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -10.077634 -10.077634 67.98096 -11.982889 93.791916 122.13385 -10.077634 0 174 -10.077634 -10.077634 67.98096 -11.982889 93.791916 122.13385 -10.077634 0 Loop time of 1.55693 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 = -10.0776335336 -10.0776335336 -10.0776335336 Force two-norm initial, final = 0.439004 0.439004 Force max component initial, final = 0.319603 0.319603 Final line search alpha, max atom move = 5.96787e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4474 | 1.4474 | 1.4474 | 0.0 | 92.96 Neigh | 0.044569 | 0.044569 | 0.044569 | 0.0 | 2.86 Comm | 0.05951 | 0.05951 | 0.05951 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.00544 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68606 ave 68606 max 68606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68606 Ave neighs/atom = 591.431 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -10.078147 -10.078147 67.019277 -11.276921 92.710142 119.62461 -10.078147 0 175 -10.078147 -10.078147 67.019277 -11.276921 92.710142 119.62461 -10.078147 0 Loop time of 1.558 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 = -10.0781466037 -10.0781466037 -10.0781466037 Force two-norm initial, final = 0.432324 0.432324 Force max component initial, final = 0.313036 0.313036 Final line search alpha, max atom move = 6.09306e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5052 | 1.5052 | 1.5052 | 0.0 | 96.61 Neigh | 0.04469 | 0.04469 | 0.04469 | 0.0 | 2.87 Comm | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Other | | 0.005549 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -10.078686 -10.078686 66.007669 -10.526972 91.565232 116.98475 -10.078686 0 176 -10.078686 -10.078686 66.007669 -10.526972 91.565232 116.98475 -10.078686 0 Loop time of 1.55339 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 = -10.0786860225 -10.0786860225 -10.0786860225 Force two-norm initial, final = 0.425315 0.425315 Force max component initial, final = 0.306128 0.306128 Final line search alpha, max atom move = 6.23055e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4844 | 1.4844 | 1.4844 | 0.0 | 95.56 Neigh | 0.020131 | 0.020131 | 0.020131 | 0.0 | 1.30 Comm | 0.043295 | 0.043295 | 0.043295 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005471 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -10.07924 -10.07924 64.956853 -9.7255871 90.359377 114.23677 -10.07924 0 177 -10.07924 -10.07924 64.956853 -9.7255871 90.359377 114.23677 -10.07924 0 Loop time of 1.55481 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 = -10.0792402093 -10.0792402093 -10.0792402093 Force two-norm initial, final = 0.41803 0.41803 Force max component initial, final = 0.298937 0.298937 Final line search alpha, max atom move = 6.38043e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 93.99 Neigh | 0.024471 | 0.024471 | 0.024471 | 0.0 | 1.57 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -10.079857 -10.079857 63.832275 -8.9534032 89.089516 111.36071 -10.079857 0 178 -10.079857 -10.079857 63.832275 -8.9534032 89.089516 111.36071 -10.079857 0 Loop time of 1.53852 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 = -10.0798569536 -10.0798569536 -10.0798569536 Force two-norm initial, final = 0.410446 0.410446 Force max component initial, final = 0.291411 0.291411 Final line search alpha, max atom move = 6.54521e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 99.24 Neigh | 0.0038328 | 0.0038328 | 0.0038328 | 0.0 | 0.25 Comm | 0.0023334 | 0.0023334 | 0.0023334 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Other | | 0.005393 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68590 ave 68590 max 68590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68590 Ave neighs/atom = 591.293 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 : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178 -10.080455 -10.080455 62.69775 -8.0694422 87.768668 108.39403 -10.080455 0 179 -10.080455 -10.080455 62.69775 -8.0694422 87.768668 108.39403 -10.080455 0 Loop time of 1.55358 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 = -10.0804554479 -10.0804554479 -10.0804554479 Force two-norm initial, final = 0.402639 0.402639 Force max component initial, final = 0.283648 0.283648 Final line search alpha, max atom move = 6.72435e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 95.29 Neigh | 0.0037899 | 0.0037899 | 0.0037899 | 0.0 | 0.24 Comm | 0.043315 | 0.043315 | 0.043315 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Other | | 0.026 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68606 ave 68606 max 68606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68606 Ave neighs/atom = 591.431 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 : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179 -10.081034 -10.081034 61.556918 -7.1064437 86.441722 105.33548 -10.081034 0 180 -10.081034 -10.081034 61.556918 -7.1064437 86.441722 105.33548 -10.081034 0 Loop time of 1.55256 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 = -10.0810337554 -10.0810337554 -10.0810337554 Force two-norm initial, final = 0.394688 0.394688 Force max component initial, final = 0.275644 0.275644 Final line search alpha, max atom move = 6.9196e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4427 | 1.4427 | 1.4427 | 0.0 | 92.93 Neigh | 0.044618 | 0.044618 | 0.044618 | 0.0 | 2.87 Comm | 0.039201 | 0.039201 | 0.039201 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68614 Ave neighs/atom = 591.5 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -10.081669 -10.081669 60.35315 -6.1436686 85.015406 102.18771 -10.081669 0 181 -10.081669 -10.081669 60.35315 -6.1436686 85.015406 102.18771 -10.081669 0 Loop time of 1.5519 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 = -10.08166892 -10.08166892 -10.08166892 Force two-norm initial, final = 0.386479 0.386479 Force max component initial, final = 0.267407 0.267407 Final line search alpha, max atom move = 7.13275e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 91.37 Neigh | 0.044527 | 0.044527 | 0.044527 | 0.0 | 2.87 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.00 Other | | 0.06657 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181 -10.082319 -10.082319 59.12062 -5.142985 83.5404 98.964445 -10.082319 0 182 -10.082319 -10.082319 59.12062 -5.142985 83.5404 98.964445 -10.082319 0 Loop time of 1.53145 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 = -10.082319278 -10.082319278 -10.082319278 Force two-norm initial, final = 0.378116 0.378116 Force max component initial, final = 0.258972 0.258972 Final line search alpha, max atom move = 7.36506e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4301 | 1.4301 | 1.4301 | 0.0 | 93.38 Neigh | 0.040554 | 0.040554 | 0.040554 | 0.0 | 2.65 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Other | | 0.04208 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68586 ave 68586 max 68586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68586 Ave neighs/atom = 591.259 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 : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182 -10.083002 -10.083002 57.848246 -4.1180655 82.00269 95.660113 -10.083002 0 183 -10.083002 -10.083002 57.848246 -4.1180655 82.00269 95.660113 -10.083002 0 Loop time of 1.53675 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 = -10.083002494 -10.083002494 -10.083002494 Force two-norm initial, final = 0.369581 0.369581 Force max component initial, final = 0.250326 0.250326 Final line search alpha, max atom move = 7.61947e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.525 | 1.525 | 1.525 | 0.0 | 99.23 Neigh | 0.003787 | 0.003787 | 0.003787 | 0.0 | 0.25 Comm | 0.0024488 | 0.0024488 | 0.0024488 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.005471 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 -10.083697 -10.083697 56.555204 -3.0573138 80.421486 92.30144 -10.083697 0 184 -10.083697 -10.083697 56.555204 -3.0573138 80.421486 92.30144 -10.083697 0 Loop time of 1.53637 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 = -10.0836967416 -10.0836967416 -10.0836967416 Force two-norm initial, final = 0.360959 0.360959 Force max component initial, final = 0.241537 0.241537 Final line search alpha, max atom move = 7.89673e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 96.57 Neigh | 0.0038769 | 0.0038769 | 0.0038769 | 0.0 | 0.25 Comm | 0.043246 | 0.043246 | 0.043246 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Other | | 0.005537 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68634 ave 68634 max 68634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68634 Ave neighs/atom = 591.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184 -10.08438 -10.08438 55.260999 -1.9490963 78.816334 88.915759 -10.08438 0 185 -10.08438 -10.08438 55.260999 -1.9490963 78.816334 88.915759 -10.08438 0 Loop time of 1.53211 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 = -10.0843798628 -10.0843798628 -10.0843798628 Force two-norm initial, final = 0.35234 0.35234 Force max component initial, final = 0.232677 0.232677 Final line search alpha, max atom move = 8.19742e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5039 | 1.5039 | 1.5039 | 0.0 | 98.16 Neigh | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 0.26 Comm | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Other | | 0.02178 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 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 : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 -10.085069 -10.085069 53.954948 -0.80704184 77.173379 85.498508 -10.085069 0 186 -10.085069 -10.085069 53.954948 -0.80704184 77.173379 85.498508 -10.085069 0 Loop time of 1.53345 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 = -10.0850692942 -10.0850692942 -10.0850692942 Force two-norm initial, final = 0.343707 0.343707 Force max component initial, final = 0.223734 0.223734 Final line search alpha, max atom move = 8.52505e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 96.58 Neigh | 0.003799 | 0.003799 | 0.003799 | 0.0 | 0.25 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Other | | 0.02576 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186 -10.085644 -10.085644 52.732014 0.46466332 75.49941 82.231969 -10.085644 0 187 -10.085644 -10.085644 52.732014 0.46466332 75.49941 82.231969 -10.085644 0 Loop time of 1.53546 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 = -10.0856443169 -10.0856443169 -10.0856443169 Force two-norm initial, final = 0.335391 0.335391 Force max component initial, final = 0.215187 0.215187 Final line search alpha, max atom move = 8.8637e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5031 | 1.5031 | 1.5031 | 0.0 | 97.90 Neigh | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 0.25 Comm | 0.0024467 | 0.0024467 | 0.0024467 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187 -10.08634 -10.08634 51.415511 1.6713087 73.789258 78.785965 -10.08634 0 188 -10.08634 -10.08634 51.415511 1.6713087 73.789258 78.785965 -10.08634 0 Loop time of 1.5526 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 = -10.0863397662 -10.0863397662 -10.0863397662 Force two-norm initial, final = 0.326837 0.326837 Force max component initial, final = 0.206169 0.206169 Final line search alpha, max atom move = 9.25139e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 93.99 Neigh | 0.0038037 | 0.0038037 | 0.0038037 | 0.0 | 0.24 Comm | 0.04324 | 0.04324 | 0.04324 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Other | | 0.04621 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188 -10.087034 -10.087034 50.10106 2.9089581 72.049764 75.344459 -10.087034 0 189 -10.087034 -10.087034 50.10106 2.9089581 72.049764 75.344459 -10.087034 0 Loop time of 1.57704 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 = -10.087034218 -10.087034218 -10.087034218 Force two-norm initial, final = 0.31838 0.31838 Force max component initial, final = 0.197163 0.197163 Final line search alpha, max atom move = 9.67396e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5281 | 1.5281 | 1.5281 | 0.0 | 96.90 Neigh | 0.024602 | 0.024602 | 0.024602 | 0.0 | 1.56 Comm | 0.0024571 | 0.0024571 | 0.0024571 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Other | | 0.02182 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189 -10.087725 -10.087725 48.793493 4.17673 70.283763 71.919986 -10.087725 0 190 -10.087725 -10.087725 48.793493 4.17673 70.283763 71.919986 -10.087725 0 Loop time of 1.53566 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 = -10.0877251313 -10.0877251313 -10.0877251313 Force two-norm initial, final = 0.310059 0.310059 Force max component initial, final = 0.188202 0.188202 Final line search alpha, max atom move = 1.01346e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4464 | 1.4464 | 1.4464 | 0.0 | 94.19 Neigh | 0.040529 | 0.040529 | 0.040529 | 0.0 | 2.64 Comm | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.04626 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190 -10.08841 -10.08841 47.497725 5.4737783 68.494081 68.525315 -10.08841 0 191 -10.08841 -10.08841 47.497725 5.4737783 68.494081 68.525315 -10.08841 0 Loop time of 1.53598 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 = -10.0884099179 -10.0884099179 -10.0884099179 Force two-norm initial, final = 0.301911 0.301911 Force max component initial, final = 0.179319 0.179319 Final line search alpha, max atom move = 1.06366e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 96.84 Neigh | 0.0037611 | 0.0037611 | 0.0037611 | 0.0 | 0.24 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Other | | 0.005511 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191 -10.089086 -10.089086 46.218754 6.7992949 66.683532 65.173434 -10.089086 0 192 -10.089086 -10.089086 46.218754 6.7992949 66.683532 65.173434 -10.089086 0 Loop time of 1.55646 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 = -10.0890859447 -10.0890859447 -10.0890859447 Force two-norm initial, final = 0.293972 0.293972 Force max component initial, final = 0.174499 0.174499 Final line search alpha, max atom move = 1.09304e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 95.29 Neigh | 0.0038042 | 0.0038042 | 0.0038042 | 0.0 | 0.24 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.00 Other | | 0.04662 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192 -10.08983 -10.08983 44.901023 8.037727 64.852234 61.813108 -10.08983 0 193 -10.08983 -10.08983 44.901023 8.037727 64.852234 61.813108 -10.08983 0 Loop time of 1.55316 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 = -10.0898298762 -10.0898298762 -10.0898298762 Force two-norm initial, final = 0.286159 0.286159 Force max component initial, final = 0.169707 0.169707 Final line search alpha, max atom move = 1.12391e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 93.99 Neigh | 0.044614 | 0.044614 | 0.044614 | 0.0 | 2.87 Comm | 0.0024583 | 0.0024583 | 0.0024583 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.04627 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193 -10.090481 -10.090481 43.670531 9.4172929 63.00828 58.58602 -10.090481 0 194 -10.090481 -10.090481 43.670531 9.4172929 63.00828 58.58602 -10.090481 0 Loop time of 1.55191 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 = -10.0904808507 -10.0904808507 -10.0904808507 Force two-norm initial, final = 0.278746 0.278746 Force max component initial, final = 0.164882 0.164882 Final line search alpha, max atom move = 1.1568e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 95.56 Neigh | 0.040491 | 0.040491 | 0.040491 | 0.0 | 2.61 Comm | 0.0024557 | 0.0024557 | 0.0024557 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 -10.091115 -10.091115 42.472256 10.823134 61.151747 55.441886 -10.091115 0 195 -10.091115 -10.091115 42.472256 10.823134 61.151747 55.441886 -10.091115 0 Loop time of 1.55701 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 = -10.0911149297 -10.0911149297 -10.0911149297 Force two-norm initial, final = 0.271648 0.271648 Force max component initial, final = 0.160023 0.160023 Final line search alpha, max atom move = 1.19192e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5045 | 1.5045 | 1.5045 | 0.0 | 96.63 Neigh | 0.04471 | 0.04471 | 0.04471 | 0.0 | 2.87 Comm | 0.0023792 | 0.0023792 | 0.0023792 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Other | | 0.005385 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68610 ave 68610 max 68610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68610 Ave neighs/atom = 591.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195 -10.091729 -10.091729 41.311462 12.2546 59.285327 52.39446 -10.091729 0 196 -10.091729 -10.091729 41.311462 12.2546 59.285327 52.39446 -10.091729 0 Loop time of 1.55873 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 = -10.0917293291 -10.0917293291 -10.0917293291 Force two-norm initial, final = 0.264897 0.264897 Force max component initial, final = 0.155139 0.155139 Final line search alpha, max atom move = 1.22944e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5265 | 1.5265 | 1.5265 | 0.0 | 97.93 Neigh | 0.0038509 | 0.0038509 | 0.0038509 | 0.0 | 0.25 Comm | 0.0024226 | 0.0024226 | 0.0024226 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 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 : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196 -10.092321 -10.092321 40.193467 13.711078 57.411663 49.45766 -10.092321 0 197 -10.092321 -10.092321 40.193467 13.711078 57.411663 49.45766 -10.092321 0 Loop time of 1.53573 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 = -10.0923212337 -10.0923212337 -10.0923212337 Force two-norm initial, final = 0.258522 0.258522 Force max component initial, final = 0.150236 0.150236 Final line search alpha, max atom move = 1.26957e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 96.57 Neigh | 0.024311 | 0.024311 | 0.024311 | 0.0 | 1.58 Comm | 0.0024424 | 0.0024424 | 0.0024424 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 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 : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197 -10.092888 -10.092888 39.123632 15.191989 55.533345 46.645562 -10.092888 0 198 -10.092888 -10.092888 39.123632 15.191989 55.533345 46.645562 -10.092888 0 Loop time of 1.53525 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 = -10.0928877998 -10.0928877998 -10.0928877998 Force two-norm initial, final = 0.252549 0.252549 Force max component initial, final = 0.145321 0.145321 Final line search alpha, max atom move = 1.31251e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5029 | 1.5029 | 1.5029 | 0.0 | 97.89 Neigh | 0.003958 | 0.003958 | 0.003958 | 0.0 | 0.26 Comm | 0.0024676 | 0.0024676 | 0.0024676 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198 -10.093426 -10.093426 38.107362 16.696791 53.652907 43.972388 -10.093426 0 199 -10.093426 -10.093426 38.107362 16.696791 53.652907 43.972388 -10.093426 0 Loop time of 1.53557 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 = -10.0934261575 -10.0934261575 -10.0934261575 Force two-norm initial, final = 0.247003 0.247003 Force max component initial, final = 0.1404 0.1404 Final line search alpha, max atom move = 1.35851e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4669 | 1.4669 | 1.4669 | 0.0 | 95.53 Neigh | 0.0037749 | 0.0037749 | 0.0037749 | 0.0 | 0.25 Comm | 0.002491 | 0.002491 | 0.002491 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Other | | 0.06237 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 -10.093933 -10.093933 37.150096 18.224968 51.772818 41.452501 -10.093933 0 200 -10.093933 -10.093933 37.150096 18.224968 51.772818 41.452501 -10.093933 0 Loop time of 1.55603 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 = -10.0939334128 -10.0939334128 -10.0939334128 Force two-norm initial, final = 0.241902 0.241902 Force max component initial, final = 0.13548 0.13548 Final line search alpha, max atom move = 1.40784e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4624 | 1.4624 | 1.4624 | 0.0 | 93.98 Neigh | 0.044885 | 0.044885 | 0.044885 | 0.0 | 2.88 Comm | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020413 | 0.020413 | 0.020413 | 0.0 | 1.31 Other | | 0.02595 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 -10.094407 -10.094407 36.257304 19.776035 49.895482 39.100394 -10.094407 0 201 -10.094407 -10.094407 36.257304 19.776035 49.895482 39.100394 -10.094407 0 Loop time of 1.55377 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 = -10.0944066503 -10.0944066503 -10.0944066503 Force two-norm initial, final = 0.237264 0.237264 Force max component initial, final = 0.130568 0.130568 Final line search alpha, max atom move = 1.46081e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 96.61 Neigh | 0.024226 | 0.024226 | 0.024226 | 0.0 | 1.56 Comm | 0.0024197 | 0.0024197 | 0.0024197 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201 -10.094843 -10.094843 35.434481 21.349525 48.023227 36.93069 -10.094843 0 202 -10.094843 -10.094843 35.434481 21.349525 48.023227 36.93069 -10.094843 0 Loop time of 1.55834 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 = -10.0948429351 -10.0948429351 -10.0948429351 Force two-norm initial, final = 0.233101 0.233101 Force max component initial, final = 0.125668 0.125668 Final line search alpha, max atom move = 1.51776e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5096 | 1.5096 | 1.5096 | 0.0 | 96.87 Neigh | 0.024499 | 0.024499 | 0.024499 | 0.0 | 1.57 Comm | 0.0024207 | 0.0024207 | 0.0024207 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.02175 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202 -10.095239 -10.095239 34.687144 22.94499 46.158311 34.958131 -10.095239 0 203 -10.095239 -10.095239 34.687144 22.94499 46.158311 34.958131 -10.095239 0 Loop time of 1.55651 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 = -10.0952393151 -10.0952393151 -10.0952393151 Force two-norm initial, final = 0.229422 0.229422 Force max component initial, final = 0.120788 0.120788 Final line search alpha, max atom move = 1.57909e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4424 | 1.4424 | 1.4424 | 0.0 | 92.67 Neigh | 0.044688 | 0.044688 | 0.044688 | 0.0 | 2.87 Comm | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Other | | 0.06683 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203 -10.095534 -10.095534 34.066113 24.563732 44.319542 33.315067 -10.095534 0 204 -10.095534 -10.095534 34.066113 24.563732 44.319542 33.315067 -10.095534 0 Loop time of 1.55231 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 = -10.095533557 -10.095533557 -10.095533557 Force two-norm initial, final = 0.226375 0.226375 Force max component initial, final = 0.115976 0.115976 Final line search alpha, max atom move = 1.6446e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 92.65 Neigh | 0.044722 | 0.044722 | 0.044722 | 0.0 | 2.88 Comm | 0.043288 | 0.043288 | 0.043288 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 -10.095782 -10.095782 33.53158 26.203634 42.492361 31.898746 -10.095782 0 205 -10.095782 -10.095782 33.53158 26.203634 42.492361 31.898746 -10.095782 0 Loop time of 1.55184 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 = -10.0957820263 -10.0957820263 -10.0957820263 Force two-norm initial, final = 0.223813 0.223813 Force max component initial, final = 0.111195 0.111195 Final line search alpha, max atom move = 1.71532e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 92.94 Neigh | 0.044657 | 0.044657 | 0.044657 | 0.0 | 2.88 Comm | 0.0024045 | 0.0024045 | 0.0024045 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.00 Other | | 0.06248 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -10.096041 -10.096041 33.043839 27.862482 40.662153 30.606882 -10.096041 0 206 -10.096041 -10.096041 33.043839 27.862482 40.662153 30.606882 -10.096041 0 Loop time of 1.52574 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 = -10.0960409466 -10.0960409466 -10.0960409466 Force two-norm initial, final = 0.221604 0.221604 Force max component initial, final = 0.106406 0.106406 Final line search alpha, max atom move = 1.79253e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 97.89 Neigh | 0.024269 | 0.024269 | 0.024269 | 0.0 | 1.59 Comm | 0.0024374 | 0.0024374 | 0.0024374 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.005441 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 -10.096248 -10.096248 32.653751 29.541551 38.847479 29.572222 -10.096248 0 207 -10.096248 -10.096248 32.653751 29.541551 38.847479 29.572222 -10.096248 0 Loop time of 1.5513 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 = -10.096248023 -10.096248023 -10.096248023 Force two-norm initial, final = 0.219892 0.219892 Force max component initial, final = 0.101657 0.101657 Final line search alpha, max atom move = 1.87626e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 94.24 Neigh | 0.024325 | 0.024325 | 0.024325 | 0.0 | 1.57 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.00 Other | | 0.04217 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68530 ave 68530 max 68530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68530 Ave neighs/atom = 590.776 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -10.09644 -10.09644 32.336662 31.238529 36.964988 28.806469 -10.09644 0 208 -10.09644 -10.09644 32.336662 31.238529 36.964988 28.806469 -10.09644 0 Loop time of 1.55545 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 = -10.0964397631 -10.0964397631 -10.0964397631 Force two-norm initial, final = 0.218574 0.218574 Force max component initial, final = 0.0967308 0.0967308 Final line search alpha, max atom move = 1.97181e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 96.59 Neigh | 0.024339 | 0.024339 | 0.024339 | 0.0 | 1.56 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.00 Other | | 0.005579 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68538 ave 68538 max 68538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68538 Ave neighs/atom = 590.845 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 : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -10.096534 -10.096534 32.158467 32.956656 35.186647 28.332098 -10.096534 0 209 -10.096534 -10.096534 32.158467 32.956656 35.186647 28.332098 -10.096534 0 Loop time of 1.54947 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 = -10.0965341707 -10.0965341707 -10.0965341707 Force two-norm initial, final = 0.217866 0.217866 Force max component initial, final = 0.0920772 0.0920772 Final line search alpha, max atom move = 2.07147e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 96.86 Neigh | 0.003911 | 0.003911 | 0.003911 | 0.0 | 0.25 Comm | 0.03915 | 0.03915 | 0.03915 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Other | | 0.005499 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -10.096607 -10.096607 32.064158 34.58022 33.406974 28.205279 -10.096607 0 210 -10.096607 -10.096607 32.064158 34.58022 33.406974 28.205279 -10.096607 0 Loop time of 1.53036 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 = -10.0966074358 -10.0966074358 -10.0966074358 Force two-norm initial, final = 0.217558 0.217558 Force max component initial, final = 0.0904903 0.0904903 Final line search alpha, max atom move = 2.10779e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 96.83 Neigh | 0.0037601 | 0.0037601 | 0.0037601 | 0.0 | 0.25 Comm | 0.0024681 | 0.0024681 | 0.0024681 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Other | | 0.04218 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68578 ave 68578 max 68578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68578 Ave neighs/atom = 591.19 Neighbor list builds = 2 Dangerous builds = 2 All done Total wall time: 0:05:22 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 Created orthogonal box = (0 0 0) to (6.42608 3.7101 175.698) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5681 7.42019 9.08784 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 1 1 21 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.9360282 -9.9360282 335.14869 -26.857767 -26.857767 1059.1616 -9.9360282 0 8 -10.061249 -10.061249 25.654882 38.176713 38.176713 0.61122077 -10.061249 0 Loop time of 2.01889 on 1 procs for 8 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9360281623 -10.0612491541 -10.0612491541 Force two-norm initial, final = 2.91776 0.164699 Force max component initial, final = 2.76918 0.100259 Final line search alpha, max atom move = 2.33364e-07 2.33969e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8437 | 1.8437 | 1.8437 | 0.0 | 91.32 Neigh | 0.10332 | 0.10332 | 0.10332 | 0.0 | 5.12 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04809 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 -10.094845 -10.094845 -41.337834 45.710262 39.309077 -209.03284 -10.094845 0 10 -10.09621 -10.09621 32.350365 35.012487 33.238023 28.800584 -10.09621 0 Loop time of 1.60148 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 = -10.0948449587 -10.096209704 -10.096209704 Force two-norm initial, final = 0.59158 0.218437 Force max component initial, final = 0.548364 0.0915379 Final line search alpha, max atom move = 1.78821e-07 1.63689e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5282 | 1.5282 | 1.5282 | 0.0 | 95.43 Neigh | 0.044522 | 0.044522 | 0.044522 | 0.0 | 2.78 Comm | 0.022875 | 0.022875 | 0.022875 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005843 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 -10.073976 -10.073976 74.80966 -16.738377 101.19205 139.97531 -10.073976 0 11 -10.073976 -10.073976 74.80966 -16.738377 101.19205 139.97531 -10.073976 0 Loop time of 1.52852 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 = -10.0739762332 -10.0739762332 -10.0739762332 Force two-norm initial, final = 0.486741 0.486741 Force max component initial, final = 0.366291 0.366291 Final line search alpha, max atom move = 5.2072e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 95.51 Neigh | 0.044564 | 0.044564 | 0.044564 | 0.0 | 2.92 Comm | 0.0023332 | 0.0023332 | 0.0023332 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.02172 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 -10.073961 -10.073961 74.839101 -16.757319 101.22517 140.04945 -10.073961 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 -10.073961 -10.073961 74.839101 -16.757319 101.22517 140.04945 -10.073961 0 12 -10.073961 -10.073961 74.839101 -16.757319 101.22517 140.04945 -10.073961 0 Loop time of 1.53374 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 = -10.0739607208 -10.0739607208 -10.0739607208 Force two-norm initial, final = 0.486945 0.486945 Force max component initial, final = 0.366485 0.366485 Final line search alpha, max atom move = 5.20444e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4649 | 1.4649 | 1.4649 | 0.0 | 95.51 Neigh | 0.044586 | 0.044586 | 0.044586 | 0.0 | 2.91 Comm | 0.0024076 | 0.0024076 | 0.0024076 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Other | | 0.02177 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 13 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 Loop time of 1.52868 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 = -10.0739548576 -10.0739548576 -10.0739548576 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20347e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4438 | 1.4438 | 1.4438 | 0.0 | 94.45 Neigh | 0.003814 | 0.003814 | 0.003814 | 0.0 | 0.25 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Other | | 0.05833 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 -10.073959 -10.073959 74.842973 -16.756073 101.23124 140.05376 -10.073959 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 -10.073959 -10.073959 74.842973 -16.756073 101.23124 140.05376 -10.073959 0 14 -10.073959 -10.073959 74.842973 -16.756073 101.23124 140.05376 -10.073959 0 Loop time of 1.55078 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 = -10.0739586476 -10.0739586476 -10.0739586476 Force two-norm initial, final = 0.486962 0.486962 Force max component initial, final = 0.366496 0.366496 Final line search alpha, max atom move = 5.20428e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 95.56 Neigh | 0.040409 | 0.040409 | 0.040409 | 0.0 | 2.61 Comm | 0.0024846 | 0.0024846 | 0.0024846 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Other | | 0.02594 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 -10.073956 -10.073956 74.848883 -16.761276 101.23724 140.07068 -10.073956 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 -10.073956 -10.073956 74.848883 -16.761276 101.23724 140.07068 -10.073956 0 15 -10.073956 -10.073956 74.848883 -16.761276 101.23724 140.07068 -10.073956 0 Loop time of 1.54929 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 = -10.073955546 -10.073955546 -10.073955546 Force two-norm initial, final = 0.487007 0.487007 Force max component initial, final = 0.36654 0.36654 Final line search alpha, max atom move = 5.20365e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 95.29 Neigh | 0.024266 | 0.024266 | 0.024266 | 0.0 | 1.57 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Other | | 0.02588 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 16 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 Loop time of 1.52781 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 = -10.0739548576 -10.0739548576 -10.0739548576 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20347e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 91.75 Neigh | 0.044713 | 0.044713 | 0.044713 | 0.0 | 2.93 Comm | 0.0023756 | 0.0023756 | 0.0023756 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.00 Other | | 0.07892 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 -10.073957 -10.073957 74.846947 -16.761899 101.23421 140.06853 -10.073957 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68706 ave 68706 max 68706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68706 Ave neighs/atom = 592.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 -10.073957 -10.073957 74.846947 -16.761899 101.23421 140.06853 -10.073957 0 17 -10.073957 -10.073957 74.846947 -16.761899 101.23421 140.06853 -10.073957 0 Loop time of 1.52741 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 = -10.0739565826 -10.0739565826 -10.0739565826 Force two-norm initial, final = 0.486998 0.486998 Force max component initial, final = 0.366535 0.366535 Final line search alpha, max atom move = 5.20373e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 95.22 Neigh | 0.044544 | 0.044544 | 0.044544 | 0.0 | 2.92 Comm | 0.0024488 | 0.0024488 | 0.0024488 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Other | | 0.02592 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 -10.073955 -10.073955 74.84915 -16.762966 101.23685 140.07357 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 -10.073955 -10.073955 74.84915 -16.762966 101.23685 140.07357 -10.073955 0 18 -10.073955 -10.073955 74.84915 -16.762966 101.23685 140.07357 -10.073955 0 Loop time of 1.50918 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 = -10.0739554184 -10.0739554184 -10.0739554184 Force two-norm initial, final = 0.487012 0.487012 Force max component initial, final = 0.366548 0.366548 Final line search alpha, max atom move = 5.20355e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 99.23 Neigh | 0.0037787 | 0.0037787 | 0.0037787 | 0.0 | 0.25 Comm | 0.0023761 | 0.0023761 | 0.0023761 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.00 Other | | 0.005406 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 19 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 Loop time of 1.53422 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 = -10.0739548576 -10.0739548576 -10.0739548576 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20347e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 99.23 Neigh | 0.0038891 | 0.0038891 | 0.0038891 | 0.0 | 0.25 Comm | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Other | | 0.005472 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 -10.073955 -10.073955 74.850118 -16.762655 101.23837 140.07464 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 -10.073955 -10.073955 74.850118 -16.762655 101.23837 140.07464 -10.073955 0 20 -10.073955 -10.073955 74.850118 -16.762655 101.23837 140.07464 -10.073955 0 Loop time of 1.52874 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 = -10.0739549001 -10.0739549001 -10.0739549001 Force two-norm initial, final = 0.487017 0.487017 Force max component initial, final = 0.366551 0.366551 Final line search alpha, max atom move = 5.20351e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4192 | 1.4192 | 1.4192 | 0.0 | 92.83 Neigh | 0.040449 | 0.040449 | 0.040449 | 0.0 | 2.65 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 0 21 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 0 Loop time of 1.52836 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 = -10.0739548034 -10.0739548034 -10.0739548034 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20348e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 97.88 Neigh | 0.003854 | 0.003854 | 0.003854 | 0.0 | 0.25 Comm | 0.0025308 | 0.0025308 | 0.0025308 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.00 Other | | 0.02593 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 22 -10.073955 -10.073955 74.850208 -16.763218 101.23824 140.07561 -10.073955 0 Loop time of 1.55977 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 = -10.0739548576 -10.0739548576 -10.0739548576 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20347e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 92.70 Neigh | 0.044653 | 0.044653 | 0.044653 | 0.0 | 2.86 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020474 | 0.020474 | 0.020474 | 0.0 | 1.31 Other | | 0.02592 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 -10.073955 -10.073955 74.850293 -16.763154 101.23839 140.07565 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 -10.073955 -10.073955 74.850293 -16.763154 101.23839 140.07565 -10.073955 0 23 -10.073955 -10.073955 74.850293 -16.763154 101.23839 140.07565 -10.073955 0 Loop time of 1.51001 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 = -10.0739548117 -10.0739548117 -10.0739548117 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20347e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 96.78 Neigh | 0.0039351 | 0.0039351 | 0.0039351 | 0.0 | 0.26 Comm | 0.0023851 | 0.0023851 | 0.0023851 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.00 Other | | 0.0422 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 0 24 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 0 Loop time of 1.53455 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 = -10.0739548034 -10.0739548034 -10.0739548034 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20348e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 92.84 Neigh | 0.0039823 | 0.0039823 | 0.0039823 | 0.0 | 0.26 Comm | 0.0024755 | 0.0024755 | 0.0024755 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.1034 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 -10.073955 -10.073955 74.850248 -16.762872 101.23845 140.07517 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 -10.073955 -10.073955 74.850248 -16.762872 101.23845 140.07517 -10.073955 0 25 -10.073955 -10.073955 74.850248 -16.762872 101.23845 140.07517 -10.073955 0 Loop time of 1.54294 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 = -10.0739548329 -10.0739548329 -10.0739548329 Force two-norm initial, final = 0.487018 0.487018 Force max component initial, final = 0.366552 0.366552 Final line search alpha, max atom move = 5.20349e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 94.19 Neigh | 0.044838 | 0.044838 | 0.044838 | 0.0 | 2.91 Comm | 0.018794 | 0.018794 | 0.018794 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Other | | 0.02598 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 -10.073955 -10.073955 74.850286 -16.762962 101.23846 140.07536 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 -10.073955 -10.073955 74.850286 -16.762962 101.23846 140.07536 -10.073955 0 26 -10.073955 -10.073955 74.850286 -16.762962 101.23846 140.07536 -10.073955 0 Loop time of 1.51057 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 = -10.0739548135 -10.0739548135 -10.0739548135 Force two-norm initial, final = 0.487018 0.487018 Force max component initial, final = 0.366552 0.366552 Final line search alpha, max atom move = 5.20348e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4013 | 1.4013 | 1.4013 | 0.0 | 92.77 Neigh | 0.0037451 | 0.0037451 | 0.0037451 | 0.0 | 0.25 Comm | 0.042986 | 0.042986 | 0.042986 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Other | | 0.06244 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68674 ave 68674 max 68674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68674 Ave neighs/atom = 592.017 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 0 27 -10.073955 -10.073955 74.850306 -16.763039 101.23846 140.0755 -10.073955 0 Loop time of 1.52957 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 = -10.0739548034 -10.0739548034 -10.0739548034 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20348e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4443 | 1.4443 | 1.4443 | 0.0 | 94.43 Neigh | 0.0040131 | 0.0040131 | 0.0040131 | 0.0 | 0.26 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.00 Other | | 0.05843 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27 -10.073955 -10.073955 74.850309 -16.763103 101.23843 140.0756 -10.073955 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: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68690 Ave neighs/atom = 592.155 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27 -10.073955 -10.073955 74.850309 -16.763103 101.23843 140.0756 -10.073955 0 28 -10.073955 -10.073955 74.850309 -16.763103 101.23843 140.0756 -10.073955 0 Loop time of 1.5308 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 = -10.0739548028 -10.0739548028 -10.0739548028 Force two-norm initial, final = 0.487019 0.487019 Force max component initial, final = 0.366553 0.366553 Final line search alpha, max atom move = 5.20347e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.409 | 1.409 | 1.409 | 0.0 | 92.04 Neigh | 0.040601 | 0.040601 | 0.040601 | 0.0 | 2.65 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.00 Other | | 0.06246 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68642 Ave neighs/atom = 591.741 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:33 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 Created orthogonal box = (0 0 0) to (6.42608 3.7101 175.698) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5681 7.42019 9.08784 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 1 1 21 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) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -9.9360282 -9.9360282 335.14869 -26.857767 -26.857767 1059.1616 -9.9360282 0 8 -10.061249 -10.061249 25.654882 38.176713 38.176713 0.61122077 -10.061249 0 Loop time of 2.04795 on 1 procs for 8 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9.9360281623 -10.0612491541 -10.0612491541 Force two-norm initial, final = 2.91776 0.164699 Force max component initial, final = 2.76918 0.100259 Final line search alpha, max atom move = 2.33364e-07 2.33969e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9707 | 1.9707 | 1.9707 | 0.0 | 96.23 Neigh | 0.050299 | 0.050299 | 0.050299 | 0.0 | 2.46 Comm | 0.0034924 | 0.0034924 | 0.0034924 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02349 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68622 ave 68622 max 68622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68622 Ave neighs/atom = 591.569 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8 -10.094845 -10.094845 -41.337834 45.710262 39.309077 -209.03284 -10.094845 0 10 -10.09621 -10.09621 32.350365 35.012487 33.238023 28.800584 -10.09621 0 Loop time of 1.60199 on 1 procs for 2 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0948449587 -10.096209704 -10.096209704 Force two-norm initial, final = 0.59158 0.218437 Force max component initial, final = 0.548364 0.0915379 Final line search alpha, max atom move = 1.78821e-07 1.63689e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5327 | 1.5327 | 1.5327 | 0.0 | 95.67 Neigh | 0.024292 | 0.024292 | 0.024292 | 0.0 | 1.52 Comm | 0.039264 | 0.039264 | 0.039264 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005739 | | | 0.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68658 ave 68658 max 68658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68658 Ave neighs/atom = 591.879 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 : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10 -10.096707 -10.096707 31.988134 34.721793 33.266373 27.976236 -10.096707 0 11 -10.096707 -10.096707 31.988134 34.721793 33.266373 27.976236 -10.096707 0 Loop time of 1.53243 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 = -10.0967069032 -10.0967069032 -10.0967069032 Force two-norm initial, final = 0.217362 0.217362 Force max component initial, final = 0.0908608 0.0908608 Final line search alpha, max atom move = 2.0992e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4634 | 1.4634 | 1.4634 | 0.0 | 95.50 Neigh | 0.044849 | 0.044849 | 0.044849 | 0.0 | 2.93 Comm | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Other | | 0.02176 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68730 ave 68730 max 68730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68730 Ave neighs/atom = 592.5 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11 -10.074248 -10.074248 74.61124 -17.047407 101.25933 139.6218 -10.074248 0 12 -10.074248 -10.074248 74.61124 -17.047407 101.25933 139.6218 -10.074248 0 Loop time of 1.58948 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 = -10.0742478932 -10.0742478932 -10.0742478932 Force two-norm initial, final = 0.486219 0.486219 Force max component initial, final = 0.365366 0.365366 Final line search alpha, max atom move = 5.22038e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 94.09 Neigh | 0.044943 | 0.044943 | 0.044943 | 0.0 | 2.83 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.02602 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68570 ave 68570 max 68570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68570 Ave neighs/atom = 591.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 -10.074232 -10.074232 74.640633 -17.068087 101.29142 139.69857 -10.074232 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68650 ave 68650 max 68650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68650 Ave neighs/atom = 591.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12 -10.074232 -10.074232 74.640633 -17.068087 101.29142 139.69857 -10.074232 0 13 -10.074232 -10.074232 74.640633 -17.068087 101.29142 139.69857 -10.074232 0 Loop time of 1.5512 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 = -10.0742322568 -10.0742322568 -10.0742322568 Force two-norm initial, final = 0.486427 0.486427 Force max component initial, final = 0.365566 0.365566 Final line search alpha, max atom move = 5.21752e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4579 | 1.4579 | 1.4579 | 0.0 | 93.99 Neigh | 0.044575 | 0.044575 | 0.044575 | 0.0 | 2.87 Comm | 0.0024331 | 0.0024331 | 0.0024331 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Other | | 0.04619 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 14 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 Loop time of 1.54957 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 = -10.0742262704 -10.0742262704 -10.0742262704 Force two-norm initial, final = 0.486505 0.486505 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21644e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 93.98 Neigh | 0.044721 | 0.044721 | 0.044721 | 0.0 | 2.89 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.00 Other | | 0.02581 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 -10.07423 -10.07423 74.644407 -17.070315 101.29541 139.70813 -10.07423 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14 -10.07423 -10.07423 74.644407 -17.070315 101.29541 139.70813 -10.07423 0 15 -10.07423 -10.07423 74.644407 -17.070315 101.29541 139.70813 -10.07423 0 Loop time of 1.53515 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 = -10.0742299381 -10.0742299381 -10.0742299381 Force two-norm initial, final = 0.486453 0.486453 Force max component initial, final = 0.365592 0.365592 Final line search alpha, max atom move = 5.21716e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.503 | 1.503 | 1.503 | 0.0 | 97.90 Neigh | 0.0040112 | 0.0040112 | 0.0040112 | 0.0 | 0.26 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.00 Other | | 0.005369 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 -10.074227 -10.074227 74.650342 -17.07465 101.30194 139.72374 -10.074227 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15 -10.074227 -10.074227 74.650342 -17.07465 101.30194 139.72374 -10.074227 0 16 -10.074227 -10.074227 74.650342 -17.07465 101.30194 139.72374 -10.074227 0 Loop time of 1.52755 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 = -10.0742268975 -10.0742268975 -10.0742268975 Force two-norm initial, final = 0.486495 0.486495 Force max component initial, final = 0.365632 0.365632 Final line search alpha, max atom move = 5.21658e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 94.15 Neigh | 0.044693 | 0.044693 | 0.044693 | 0.0 | 2.93 Comm | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Other | | 0.04218 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 17 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 Loop time of 1.52291 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 = -10.0742262704 -10.0742262704 -10.0742262704 Force two-norm initial, final = 0.486505 0.486505 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21644e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.45 | 1.45 | 1.45 | 0.0 | 95.21 Neigh | 0.024147 | 0.024147 | 0.024147 | 0.0 | 1.59 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Other | | 0.02591 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 -10.074228 -10.074228 74.648455 -17.073536 101.29994 139.71896 -10.074228 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68626 ave 68626 max 68626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68626 Ave neighs/atom = 591.603 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17 -10.074228 -10.074228 74.648455 -17.073536 101.29994 139.71896 -10.074228 0 18 -10.074228 -10.074228 74.648455 -17.073536 101.29994 139.71896 -10.074228 0 Loop time of 1.52642 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 = -10.0742280569 -10.0742280569 -10.0742280569 Force two-norm initial, final = 0.486483 0.486483 Force max component initial, final = 0.36562 0.36562 Final line search alpha, max atom move = 5.21675e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 93.89 Neigh | 0.044549 | 0.044549 | 0.044549 | 0.0 | 2.92 Comm | 0.02276 | 0.02276 | 0.02276 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.00 Other | | 0.02587 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 -10.074227 -10.074227 74.650646 -17.075038 101.30232 139.72466 -10.074227 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18 -10.074227 -10.074227 74.650646 -17.075038 101.30232 139.72466 -10.074227 0 19 -10.074227 -10.074227 74.650646 -17.075038 101.30232 139.72466 -10.074227 0 Loop time of 1.50143 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 = -10.0742268619 -10.0742268619 -10.0742268619 Force two-norm initial, final = 0.486498 0.486498 Force max component initial, final = 0.365635 0.365635 Final line search alpha, max atom move = 5.21654e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 96.51 Neigh | 0.0038619 | 0.0038619 | 0.0038619 | 0.0 | 0.26 Comm | 0.022685 | 0.022685 | 0.022685 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Other | | 0.02579 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 20 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 Loop time of 1.5303 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 = -10.0742262704 -10.0742262704 -10.0742262704 Force two-norm initial, final = 0.486505 0.486505 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21644e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 96.57 Neigh | 0.0038228 | 0.0038228 | 0.0038228 | 0.0 | 0.25 Comm | 0.0024583 | 0.0024583 | 0.0024583 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.00 Other | | 0.0461 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 -10.074226 -10.074226 74.65159 -17.075595 101.30332 139.72705 -10.074226 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20 -10.074226 -10.074226 74.65159 -17.075595 101.30332 139.72705 -10.074226 0 21 -10.074226 -10.074226 74.65159 -17.075595 101.30332 139.72705 -10.074226 0 Loop time of 1.5532 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 = -10.0742262822 -10.0742262822 -10.0742262822 Force two-norm initial, final = 0.486504 0.486504 Force max component initial, final = 0.365641 0.365641 Final line search alpha, max atom move = 5.21645e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4473 | 1.4473 | 1.4473 | 0.0 | 93.18 Neigh | 0.0039568 | 0.0039568 | 0.0039568 | 0.0 | 0.25 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Other | | 0.08309 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 0 22 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 0 Loop time of 1.53396 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 = -10.0742262009 -10.0742262009 -10.0742262009 Force two-norm initial, final = 0.486506 0.486506 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 95.24 Neigh | 0.024206 | 0.024206 | 0.024206 | 0.0 | 1.58 Comm | 0.0024428 | 0.0024428 | 0.0024428 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.00 Other | | 0.04623 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 23 -10.074226 -10.074226 74.651691 -17.075724 101.30345 139.72735 -10.074226 0 Loop time of 1.53346 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 = -10.0742262704 -10.0742262704 -10.0742262704 Force two-norm initial, final = 0.486505 0.486505 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21644e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 92.85 Neigh | 0.020181 | 0.020181 | 0.020181 | 0.0 | 1.32 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Other | | 0.06674 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -10.074226 -10.074226 74.651773 -17.075768 101.30353 139.72756 -10.074226 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -10.074226 -10.074226 74.651773 -17.075768 101.30353 139.72756 -10.074226 0 24 -10.074226 -10.074226 74.651773 -17.075768 101.30353 139.72756 -10.074226 0 Loop time of 1.5344 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 = -10.0742262168 -10.0742262168 -10.0742262168 Force two-norm initial, final = 0.486506 0.486506 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4451 | 1.4451 | 1.4451 | 0.0 | 94.18 Neigh | 0.040582 | 0.040582 | 0.040582 | 0.0 | 2.64 Comm | 0.0024467 | 0.0024467 | 0.0024467 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Other | | 0.04625 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 0 25 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 0 Loop time of 1.51291 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 = -10.0742262009 -10.0742262009 -10.0742262009 Force two-norm initial, final = 0.486506 0.486506 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 95.19 Neigh | 0.0038271 | 0.0038271 | 0.0038271 | 0.0 | 0.25 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Other | | 0.04618 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 -10.074226 -10.074226 74.651723 -17.075704 101.30347 139.7274 -10.074226 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25 -10.074226 -10.074226 74.651723 -17.075704 101.30347 139.7274 -10.074226 0 26 -10.074226 -10.074226 74.651723 -17.075704 101.30347 139.7274 -10.074226 0 Loop time of 1.53317 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 = -10.0742262227 -10.0742262227 -10.0742262227 Force two-norm initial, final = 0.486505 0.486505 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21644e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 96.85 Neigh | 0.0036993 | 0.0036993 | 0.0036993 | 0.0 | 0.24 Comm | 0.0023811 | 0.0023811 | 0.0023811 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Other | | 0.04217 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26 -10.074226 -10.074226 74.651762 -17.075739 101.30351 139.72751 -10.074226 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: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26 -10.074226 -10.074226 74.651762 -17.075739 101.30351 139.72751 -10.074226 0 27 -10.074226 -10.074226 74.651762 -17.075739 101.30351 139.72751 -10.074226 0 Loop time of 1.52935 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 = -10.0742262071 -10.0742262071 -10.0742262071 Force two-norm initial, final = 0.486506 0.486506 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 97.09 Neigh | 0.0039961 | 0.0039961 | 0.0039961 | 0.0 | 0.26 Comm | 0.0024066 | 0.0024066 | 0.0024066 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.00 Other | | 0.03803 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68594 ave 68594 max 68594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68594 Ave neighs/atom = 591.328 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 0 28 -10.074226 -10.074226 74.651784 -17.075761 101.30354 139.72757 -10.074226 0 Loop time of 1.53329 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 = -10.0742262009 -10.0742262009 -10.0742262009 Force two-norm initial, final = 0.486506 0.486506 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5216 | 1.5216 | 1.5216 | 0.0 | 99.24 Neigh | 0.0037761 | 0.0037761 | 0.0037761 | 0.0 | 0.25 Comm | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Other | | 0.00544 | | | 0.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.47 | 3.47 | 3.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28 -10.074226 -10.074226 74.651787 -17.075771 101.30354 139.72759 -10.074226 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68602 ave 68602 max 68602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68602 Ave neighs/atom = 591.397 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28 -10.074226 -10.074226 74.651787 -17.075771 101.30354 139.72759 -10.074226 0 29 -10.074226 -10.074226 74.651787 -17.075771 101.30354 139.72759 -10.074226 0 Loop time of 1.52783 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 = -10.0742262041 -10.0742262041 -10.0742262041 Force two-norm initial, final = 0.486506 0.486506 Force max component initial, final = 0.365642 0.365642 Final line search alpha, max atom move = 5.21643e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4551 | 1.4551 | 1.4551 | 0.0 | 95.24 Neigh | 0.024208 | 0.024208 | 0.024208 | 0.0 | 1.58 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Other | | 0.02578 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68562 ave 68562 max 68562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68562 Ave neighs/atom = 591.052 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:35 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 ***********************************************************