LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -68.9732 0) to (68.9692 68.9732 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70779 5.70779 4.05001 Created 1161 atoms 1161 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70779 5.70779 4.05001 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 19 37 2 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 19 37 2 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) = 5.61 | 5.61 | 5.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7729.5363 0 -7729.5363 -572.213 343 0 -7749.6781 0 -7749.6781 -6459.0058 Loop time of 3.00969 on 1 procs for 343 steps with 2291 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7729.53629302 -7749.67811175 -7749.67811175 Force two-norm initial, final = 17.3992 3.07003e-05 Force max component initial, final = 4.54236 7.30565e-06 Final line search alpha, max atom move = 1 7.30565e-06 Iterations, force evaluations = 343 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9336 | 2.9336 | 2.9336 | 0.0 | 97.47 Neigh | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.59 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0274 | | | 0.91 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200161 ave 200161 max 200161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200161 Ave neighs/atom = 87.3684 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 : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press Volume 343 0 -7749.6781 0 -7749.6781 -6459.0058 38532.028 1343 0 -7750.083 0 -7750.083 -1848.8454 38296.876 Loop time of 9.2135 on 1 procs for 1000 steps with 2291 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7749.67811175 -7750.08295782 -7750.08295783 Force two-norm initial, final = 167.558 0.0121526 Force max component initial, final = 132.956 0.0120302 Final line search alpha, max atom move = 0.115819 0.00139333 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7549 | 8.7549 | 8.7549 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081758 | 0.081758 | 0.081758 | 0.0 | 0.89 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3768 | | | 4.09 Nlocal: 2291 ave 2291 max 2291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197425 ave 197425 max 197425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197425 Ave neighs/atom = 86.1742 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 19 37 2 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) = 5.749 | 5.749 | 5.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7750.083 0 -7750.083 -1848.8454 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: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218814 ave 218814 max 218814 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 = 218814 Ave neighs/atom = 95.5103 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) = 5.749 | 5.749 | 5.749 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7750.083 68.957585 137.94648 4.0259714 -1848.8454 0.50320785 -5546.9713 -0.068158382 -7750.083 2.5297217 665.9531 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: 13219 ave 13219 max 13219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218814 ave 218814 max 218814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260668 ave 260668 max 260668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260668 Ave neighs/atom = 113.779 Neighbor list builds = 0 Dangerous builds = 0 -7750.08295782998 2291 2.5297216581599 This indicates that LAMMPS ran successfully Total wall time: 0:00:12