LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -43.8089 0) to (14.6016 43.8089 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61601 5.61601 4.04976 Created 158 atoms 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61601 5.61601 4.04976 Created 158 atoms 158 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 4 21 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 10 atoms, new total = 306 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 4 21 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) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1009.3207 0 -1009.3207 -1877.5023 87 0 -1012.3262 0 -1012.3262 -10033.309 Loop time of 0.199572 on 1 procs for 87 steps with 306 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 = -1009.32067511 -1012.32617616 -1012.32617616 Force two-norm initial, final = 5.05439 0.0124808 Force max component initial, final = 1.53115 0.00292563 Final line search alpha, max atom move = 6.10352e-05 1.78566e-07 Iterations, force evaluations = 87 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19522 | 0.19522 | 0.19522 | 0.0 | 97.82 Neigh | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.45 Comm | 0.0021741 | 0.0021741 | 0.0021741 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00128 | | | 0.64 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3679 ave 3679 max 3679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45351 ave 45351 max 45351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45351 Ave neighs/atom = 148.206 Neighbor list builds = 1 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -1012.3262 0 -1012.3262 -10033.309 5181.1212 1087 0 -1012.4877 0 -1012.4877 -1877.2828 5123.8211 Loop time of 2.05597 on 1 procs for 1000 steps with 306 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1012.32617616 -1012.48774206 -1012.48774208 Force two-norm initial, final = 39.8455 0.00814929 Force max component initial, final = 29.2494 0.00784503 Final line search alpha, max atom move = 0.23284 0.00182664 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9507 | 1.9507 | 1.9507 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 1.02 Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08426 | | | 4.10 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3704 ave 3704 max 3704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45193 ave 45193 max 45193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45193 Ave neighs/atom = 147.69 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 4 21 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1012.4877 0 -1012.4877 -1877.2828 Loop time of 0 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3704 ave 3704 max 3704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 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 = 45747 Ave neighs/atom = 149.5 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) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1012.4877 14.572582 87.61788 4.0129588 -1877.2828 0.13758241 -5634.4168 2.4307813 -1012.4877 2.5978595 197.67485 Loop time of 9.53674e-07 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3704 ave 3704 max 3704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45747 ave 45747 max 45747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 169.399 Neighbor list builds = 0 Dangerous builds = 0 -1012.487742079 306 2.59785953815338 This indicates that LAMMPS ran successfully Total wall time: 0:00:02