LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -68.9761 0) to (68.9721 68.9761 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70804 5.70804 4.05018 Created 1161 atoms 1161 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70804 5.70804 4.05018 Created 1161 atoms 1161 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 17 33 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 31 atoms, new total = 2291 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 17 33 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) = 5.638 | 5.638 | 5.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8174.3823 0 -8174.3823 -2444.5924 130 0 -8194.0789 0 -8194.0789 -5487.1706 Loop time of 2.71576 on 1 procs for 130 steps with 2291 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8174.38232603 -8194.07894357 -8194.07894357 Force two-norm initial, final = 9.25673 0.0115416 Force max component initial, final = 1.867 0.00162904 Final line search alpha, max atom move = 6.10352e-05 9.94288e-08 Iterations, force evaluations = 130 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6437 | 2.6437 | 2.6437 | 0.0 | 97.35 Neigh | 0.033232 | 0.033232 | 0.033232 | 0.0 | 1.22 Comm | 0.014603 | 0.014603 | 0.014603 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02425 | | | 0.89 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13649 ave 13649 max 13649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269768 ave 269768 max 269768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269768 Ave neighs/atom = 117.751 Neighbor list builds = 3 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.638 | 5.638 | 5.638 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -8194.0789 0 -8194.0789 -5487.1706 38536.892 141 0 -8194.465 0 -8194.465 -1020.9202 38310.408 Loop time of 0.575325 on 1 procs for 11 steps with 2291 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8194.07894357 -8194.465042 -8194.465042 Force two-norm initial, final = 170.469 1.0604 Force max component initial, final = 130.856 1.04098 Final line search alpha, max atom move = 8.71661e-09 9.07381e-09 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55095 | 0.55095 | 0.55095 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02208 | | | 3.84 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13654 ave 13654 max 13654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269817 ave 269817 max 269817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269817 Ave neighs/atom = 117.773 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 17 33 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) = 5.776 | 5.776 | 5.776 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8194.465 0 -8194.465 -1020.9202 Loop time of 0 on 1 procs for 0 steps with 2291 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13659 ave 13659 max 13659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269847 ave 269847 max 269847 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 = 269847 Ave neighs/atom = 117.786 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) = 5.776 | 5.776 | 5.776 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8194.465 68.849362 137.95228 4.0335548 -1020.9202 -7.9308717 -3098.1856 43.355954 -8194.465 2.5832379 381.39072 Loop time of 0 on 1 procs for 0 steps with 2291 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13659 ave 13659 max 13659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269847 ave 269847 max 269847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320710 ave 320710 max 320710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320710 Ave neighs/atom = 139.987 Neighbor list builds = 0 Dangerous builds = 0 -8194.46504199707 2291 2.58323787956403 This indicates that LAMMPS ran successfully Total wall time: 0:00:03