LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -56.8485 0) to (56.8445 56.8485 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32826 4.32826 4.05 Created 790 atoms 790 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32826 4.32826 4.05 Created 790 atoms 790 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 = 14 28 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 28 atoms, new total = 1552 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 = 14 28 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) = 5.091 | 5.091 | 5.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5187.381 0 -5187.381 -2188.2406 193 0 -5202.3451 0 -5202.3451 -9699.336 Loop time of 1.89241 on 1 procs for 193 steps with 1552 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5187.38102896 -5202.3451268 -5202.3451268 Force two-norm initial, final = 9.43689 8.46399e-07 Force max component initial, final = 1.89739 1.15201e-07 Final line search alpha, max atom move = 1 1.15201e-07 Iterations, force evaluations = 193 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8676 | 1.8676 | 1.8676 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01151 | | | 0.61 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9868 ave 9868 max 9868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180672 ave 180672 max 180672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180672 Ave neighs/atom = 116.412 Neighbor list builds = 0 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 : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.092 | 5.092 | 5.092 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193 0 -5202.3451 0 -5202.3451 -9699.336 26175.334 1193 0 -5202.8629 0 -5202.8629 -3037.3695 25953.161 Loop time of 9.91527 on 1 procs for 1000 steps with 1552 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5202.3451268 -5202.86291188 -5202.86291188 Force two-norm initial, final = 171.472 0.00332131 Force max component initial, final = 122.602 0.00186074 Final line search alpha, max atom move = 0.283106 0.000526787 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4905 | 9.4905 | 9.4905 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064981 | 0.064981 | 0.064981 | 0.0 | 0.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3598 | | | 3.63 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9967 ave 9967 max 9967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182888 ave 182888 max 182888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182888 Ave neighs/atom = 117.84 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 = 14 28 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) = 5.23 | 5.23 | 5.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5202.8629 0 -5202.8629 -3037.3695 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9975 ave 9975 max 9975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183042 ave 183042 max 183042 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 = 183042 Ave neighs/atom = 117.939 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) = 5.23 | 5.23 | 5.23 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5202.8629 56.59416 113.69702 4.033384 -3037.3695 0.058979694 -9112.2817 0.1143985 -5202.8629 2.6255749 319.47684 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9975 ave 9975 max 9975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183042 ave 183042 max 183042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216784 ave 216784 max 216784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216784 Ave neighs/atom = 139.68 Neighbor list builds = 0 Dangerous builds = 0 -5202.86291188406 1552 2.62557487364578 This indicates that LAMMPS ran successfully Total wall time: 0:00:11