LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -56.2684 0) to (56.2644 56.2684 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.53898 5.53898 4.05 Created 774 atoms 774 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.53898 5.53898 4.05 Created 774 atoms 774 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 24 atoms, new total = 1524 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5085.7562 0 -5085.7562 -1383.0724 209 0 -5105.8793 0 -5105.8793 -6157.3147 Loop time of 2.29285 on 1 procs for 209 steps with 1524 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5085.75616267 -5105.87934454 -5105.87934454 Force two-norm initial, final = 16.3715 1.14246e-05 Force max component initial, final = 3.31358 1.99658e-06 Final line search alpha, max atom move = 1 1.99658e-06 Iterations, force evaluations = 209 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2666 | 2.2666 | 2.2666 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014487 | 0.014487 | 0.014487 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0118 | | | 0.51 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9726 ave 9726 max 9726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177990 ave 177990 max 177990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177990 Ave neighs/atom = 116.791 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209 0 -5105.8793 0 -5105.8793 -6157.3147 25643.874 1209 0 -5106.2188 0 -5106.2188 -753.37136 25465.907 Loop time of 11.7581 on 1 procs for 1000 steps with 1524 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5105.87934454 -5106.21881176 -5106.21881179 Force two-norm initial, final = 137.7 0.0257651 Force max component initial, final = 97.5884 0.0191019 Final line search alpha, max atom move = 0.0535003 0.00102196 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.256 | 11.256 | 11.256 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096481 | 0.096481 | 0.096481 | 0.0 | 0.82 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4052 | | | 3.45 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9771 ave 9771 max 9771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178959 ave 178959 max 178959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178959 Ave neighs/atom = 117.427 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) = 5.223 | 5.223 | 5.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5106.2188 0 -5106.2188 -753.37136 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1524 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 | | 1.192e-06 | | |100.00 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9781 ave 9781 max 9781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179028 ave 179028 max 179028 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 = 179028 Ave neighs/atom = 117.472 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) = 5.223 | 5.223 | 5.223 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5106.2188 56.071901 112.5369 4.0357006 -753.37136 -0.21854607 -2258.698 -1.197546 -5106.2188 2.5560833 1015.9643 Loop time of 0 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9781 ave 9781 max 9781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179028 ave 179028 max 179028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212148 ave 212148 max 212148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212148 Ave neighs/atom = 139.205 Neighbor list builds = 0 Dangerous builds = 0 -5106.21881178847 1524 2.55608327624587 This indicates that LAMMPS ran successfully Total wall time: 0:00:14