LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -49.4406 0) to (49.4366 49.4406 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64041 5.64041 4.05 Created 598 atoms 598 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64041 5.64041 4.05 Created 598 atoms 598 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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 = 1172 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3909.7352 0 -3909.7352 -2172.7724 242 0 -3924.2588 0 -3924.2588 -8904.0106 Loop time of 3.0502 on 1 procs for 242 steps with 1172 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3909.73516214 -3924.25877739 -3924.25877739 Force two-norm initial, final = 11.7623 6.32157e-06 Force max component initial, final = 2.14514 8.11921e-07 Final line search alpha, max atom move = 1 8.11921e-07 Iterations, force evaluations = 242 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0041 | 3.0041 | 3.0041 | 0.0 | 98.49 Neigh | 0.0087399 | 0.0087399 | 0.0087399 | 0.0 | 0.29 Comm | 0.026355 | 0.026355 | 0.026355 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01101 | | | 0.36 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137848 ave 137848 max 137848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137848 Ave neighs/atom = 117.618 Neighbor list builds = 2 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 : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242 0 -3924.2588 0 -3924.2588 -8904.0106 19797.799 1242 0 -3924.704 0 -3924.704 -1909.2425 19619.606 Loop time of 11.4512 on 1 procs for 1000 steps with 1172 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3924.25877739 -3924.7040439 -3924.70404395 Force two-norm initial, final = 138.205 0.00949757 Force max component initial, final = 101.645 0.00784893 Final line search alpha, max atom move = 0.119551 0.000938345 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065469 | 0.065469 | 0.065469 | 0.0 | 0.57 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.369 | | | 3.22 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137818 ave 137818 max 137818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137818 Ave neighs/atom = 117.592 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3924.704 0 -3924.704 -1909.2425 Loop time of 0 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137908 ave 137908 max 137908 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 = 137908 Ave neighs/atom = 117.669 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) = 5.125 | 5.125 | 5.125 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3924.704 49.249842 98.8812 4.0287628 -1909.2425 0.63853897 -5728.4115 0.045559223 -3924.704 2.5069324 774.91381 Loop time of 0 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137908 ave 137908 max 137908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163012 ave 163012 max 163012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163012 Ave neighs/atom = 139.089 Neighbor list builds = 0 Dangerous builds = 0 -3924.70404395212 1172 2.50693243773616 This indicates that LAMMPS ran successfully Total wall time: 0:00:14