LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -57.5654 0) to (57.5613 57.5654 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69914 5.69914 4.05 Created 810 atoms 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69914 5.69914 4.05 Created 810 atoms 810 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 24 atoms, new total = 1596 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 1 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 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5334.3339 0 -5334.3339 -2370.4952 232 0 -5352.6745 0 -5352.6745 -6949.0827 Loop time of 1.94917 on 1 procs for 232 steps with 1596 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5334.33392719 -5352.67446803 -5352.67446803 Force two-norm initial, final = 10.4375 3.97766e-06 Force max component initial, final = 1.87097 5.0528e-07 Final line search alpha, max atom move = 1 5.0528e-07 Iterations, force evaluations = 232 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9079 | 1.9079 | 1.9079 | 0.0 | 97.88 Neigh | 0.016943 | 0.016943 | 0.016943 | 0.0 | 0.87 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01148 | | | 0.59 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233512 ave 233512 max 233512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233512 Ave neighs/atom = 146.311 Neighbor list builds = 4 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 : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232 0 -5352.6745 0 -5352.6745 -6949.0827 26839.647 831 0 -5353.0092 0 -5353.0092 -1740.665 26660.634 Loop time of 5.44389 on 1 procs for 599 steps with 1596 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5352.67446803 -5353.00922564 -5353.00922564 Force two-norm initial, final = 139.331 0.000182743 Force max component initial, final = 104.453 0.00018225 Final line search alpha, max atom move = 1 0.00018225 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2666 | 5.2666 | 5.2666 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034143 | 0.034143 | 0.034143 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1432 | | | 2.63 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233867 ave 233867 max 233867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233867 Ave neighs/atom = 146.533 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.628 | 5.628 | 5.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5353.0092 0 -5353.0092 -1740.665 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234157 ave 234157 max 234157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234157 Ave neighs/atom = 146.715 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.628 | 5.628 | 5.628 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5353.0092 57.411681 115.13071 4.0334717 -1740.665 9.2418448e-05 -5221.9843 -0.01090767 -5353.0092 2.566474 404.96253 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234157 ave 234157 max 234157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276640 ave 276640 max 276640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276640 Ave neighs/atom = 173.333 Neighbor list builds = 0 Dangerous builds = 0 -5353.00922563613 1596 2.56647396386092 This indicates that LAMMPS ran successfully Total wall time: 0:00:07