LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -51.2352 0) to (12.8078 51.2352 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12312 5.12312 4.05018 Created 162 atoms 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12312 5.12312 4.05018 Created 162 atoms 162 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 = 4 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 6 atoms, new total = 318 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 = 4 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1129.0155 0 -1129.0155 4499.182 73 0 -1136.4099 0 -1136.4099 1607.9916 Loop time of 0.183414 on 1 procs for 73 steps with 318 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1129.0154874 -1136.40986323 -1136.40986323 Force two-norm initial, final = 12.5637 0.00907919 Force max component initial, final = 3.19237 0.00170987 Final line search alpha, max atom move = 0.00012207 2.08724e-07 Iterations, force evaluations = 73 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1796 | 0.1796 | 0.1796 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001236 | | | 0.67 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3962 ave 3962 max 3962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39129 ave 39129 max 39129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39129 Ave neighs/atom = 123.047 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -1136.4099 0 -1136.4099 1607.9916 5315.5415 74 0 -1136.4099 0 -1136.4099 1607.9916 5315.5415 Loop time of 0.0480471 on 1 procs for 1 steps with 318 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1136.40986323 -1136.40986323 -1136.40986323 Force two-norm initial, final = 2.57942 2.57942 Force max component initial, final = 1.95755 1.95755 Final line search alpha, max atom move = 9.74354e-10 1.90735e-09 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045046 | 0.045046 | 0.045046 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002383 | | | 4.96 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38992 ave 38992 max 38992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38992 Ave neighs/atom = 122.616 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 = 4 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1136.4099 0 -1136.4099 1607.9916 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38992 ave 38992 max 38992 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 = 38992 Ave neighs/atom = 122.616 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) = 4.545 | 4.545 | 4.545 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1136.4099 12.807796 102.47047 4.0501807 1607.9916 506.27627 3727.6654 590.03309 -1136.4099 2.5745132 216.16977 Loop time of 0 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4042 ave 4042 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38992 ave 38992 max 38992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44332 ave 44332 max 44332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44332 Ave neighs/atom = 139.409 Neighbor list builds = 0 Dangerous builds = 0 -1136.4098632251 318 2.57451320206929 This indicates that LAMMPS ran successfully Total wall time: 0:00:00