LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 -44.4061 0) to (44.4027 44.4061 3.32813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99126 3.99126 3.32813 Created 714 atoms 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99126 3.99126 3.32813 Created 714 atoms 714 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 17 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 20 atoms, new total = 1408 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 17 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) = 11.31 | 11.31 | 11.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -29759.165 0 -29759.165 828175.81 436 0 -31221.979 0 -31221.979 -4244.5375 Loop time of 10.4509 on 1 procs for 436 steps with 1408 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -29759.1649194 -31221.9786976 -31221.9786976 Force two-norm initial, final = 4573.75 4.4976e-05 Force max component initial, final = 954.125 1.12526e-05 Final line search alpha, max atom move = 1 1.12526e-05 Iterations, force evaluations = 436 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.204 | 10.204 | 10.204 | 0.0 | 97.64 Neigh | 0.057066 | 0.057066 | 0.057066 | 0.0 | 0.55 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06514 | | | 0.62 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16937 ave 16937 max 16937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694142 ave 694142 max 694142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694142 Ave neighs/atom = 492.999 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 : 436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.31 | 11.31 | 11.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 436 0 -31221.979 0 -31221.979 -4244.5375 13124.471 1436 0 -31222.014 0 -31222.014 11209.144 13117.887 Loop time of 26.0165 on 1 procs for 1000 steps with 1408 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -31221.9786976 -31222.0143708 -31222.0143709 Force two-norm initial, final = 199.368 0.0464644 Force max component initial, final = 148.872 0.0423322 Final line search alpha, max atom move = 0.0733084 0.00310331 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.951 | 24.951 | 24.951 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23994 | 0.23994 | 0.23994 | 0.0 | 0.92 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8258 | | | 3.17 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16610 ave 16610 max 16610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694128 ave 694128 max 694128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694128 Ave neighs/atom = 492.989 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 17 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -31222.014 0 -31222.014 11209.144 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16610 ave 16610 max 16610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694182 ave 694182 max 694182 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 = 694182 Ave neighs/atom = 493.027 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) = 10.81 | 10.81 | 10.81 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -31222.014 44.389561 88.812132 3.3274439 11209.144 5.1687883 33622.023 0.24039158 -31222.014 2.1561131 649.18011 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16610 ave 16610 max 16610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694182 ave 694182 max 694182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770136 ave 770136 max 770136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770136 Ave neighs/atom = 546.972 Neighbor list builds = 0 Dangerous builds = 0 -31222.0143708469 1408 2.15611306304804 This indicates that LAMMPS ran successfully Total wall time: 0:00:36