LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -53.2759 0) to (53.2718 53.2759 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.61894 4.61894 4.05018 Created 693 atoms 693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.61894 4.61894 4.05018 Created 693 atoms 693 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 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 23 atoms, new total = 1363 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 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) = 5.033 | 5.033 | 5.033 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4860.3083 0 -4860.3083 -2476.5705 132 0 -4870.603 0 -4870.603 -4147.8676 Loop time of 1.01698 on 1 procs for 132 steps with 1363 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4860.30834712 -4870.60298976 -4870.60298976 Force two-norm initial, final = 9.95092 0.00603817 Force max component initial, final = 3.05208 0.00117315 Final line search alpha, max atom move = 0.000244141 2.86413e-07 Iterations, force evaluations = 132 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99017 | 0.99017 | 0.99017 | 0.0 | 97.36 Neigh | 0.010963 | 0.010963 | 0.010963 | 0.0 | 1.08 Comm | 0.0088413 | 0.0088413 | 0.0088413 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007014 | | | 0.69 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9071 ave 9071 max 9071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161129 ave 161129 max 161129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161129 Ave neighs/atom = 118.216 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 : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132 0 -4870.603 0 -4870.603 -4147.8676 22989.647 136 0 -4870.6984 0 -4870.6984 -1272.2589 22901.639 Loop time of 0.141392 on 1 procs for 4 steps with 1363 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4870.60298976 -4870.6983568 -4870.6983568 Force two-norm initial, final = 64.498 0.389471 Force max component initial, final = 47.3537 0.30087 Final line search alpha, max atom move = 4.19361e-08 1.26173e-08 Iterations, force evaluations = 4 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13636 | 0.13636 | 0.13636 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004009 | | | 2.84 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9072 ave 9072 max 9072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161122 ave 161122 max 161122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161122 Ave neighs/atom = 118.211 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 13 26 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) = 5.172 | 5.172 | 5.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4870.6984 0 -4870.6984 -1272.2589 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1363 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: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9074 ave 9074 max 9074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161207 ave 161207 max 161207 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 = 161207 Ave neighs/atom = 118.274 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) = 5.172 | 5.172 | 5.172 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4870.6984 53.156428 106.55172 4.0434337 -1272.2589 16.719427 -3854.5096 21.013512 -4870.6984 2.550757 513.42789 Loop time of 0 on 1 procs for 0 steps with 1363 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: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9074 ave 9074 max 9074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161207 ave 161207 max 161207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190684 ave 190684 max 190684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190684 Ave neighs/atom = 139.9 Neighbor list builds = 0 Dangerous builds = 0 -4870.6983567997 1363 2.55075697257066 This indicates that LAMMPS ran successfully Total wall time: 0:00:01