LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -52.654 0) to (52.65 52.654 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29615 5.29615 4.05 Created 677 atoms 677 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29615 5.29615 4.05 Created 677 atoms 677 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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 22 atoms, new total = 1332 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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) = 5.03 | 5.03 | 5.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4448.5862 0 -4448.5862 -2895.7989 261 0 -4460.2143 0 -4460.2143 -5780.9895 Loop time of 1.89741 on 1 procs for 261 steps with 1332 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4448.58623765 -4460.21432733 -4460.21432733 Force two-norm initial, final = 10.2329 4.28698e-06 Force max component initial, final = 1.89098 2.71391e-07 Final line search alpha, max atom move = 1 2.71391e-07 Iterations, force evaluations = 261 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8629 | 1.8629 | 1.8629 | 0.0 | 98.18 Neigh | 0.010944 | 0.010944 | 0.010944 | 0.0 | 0.58 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01143 | | | 0.60 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8978 ave 8978 max 8978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194996 ave 194996 max 194996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194996 Ave neighs/atom = 146.393 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 : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.03 | 5.03 | 5.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261 0 -4460.2143 0 -4460.2143 -5780.9895 22455.1 995 0 -4460.4962 0 -4460.4962 -580.72445 22305.321 Loop time of 5.66864 on 1 procs for 734 steps with 1332 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4460.21432733 -4460.49618584 -4460.49618584 Force two-norm initial, final = 116.236 0.000241966 Force max component initial, final = 88.8761 0.000120045 Final line search alpha, max atom move = 1 0.000120045 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4886 | 5.4886 | 5.4886 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034321 | 0.034321 | 0.034321 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1457 | | | 2.57 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8973 ave 8973 max 8973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195178 ave 195178 max 195178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195178 Ave neighs/atom = 146.53 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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) = 5.168 | 5.168 | 5.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4460.4962 0 -4460.4962 -580.72445 Loop time of 0 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8978 ave 8978 max 8978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195384 ave 195384 max 195384 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 = 195384 Ave neighs/atom = 146.685 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) = 5.168 | 5.168 | 5.168 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4460.4962 52.525637 105.30808 4.0325097 -580.72445 0.0029624645 -1742.1849 0.0085855086 -4460.4962 2.4170872 1143.4598 Loop time of 0 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8978 ave 8978 max 8978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195384 ave 195384 max 195384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230524 ave 230524 max 230524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230524 Ave neighs/atom = 173.066 Neighbor list builds = 0 Dangerous builds = 0 -4460.49618583612 1332 2.4170872186285 This indicates that LAMMPS ran successfully Total wall time: 0:00:07