LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -60.5107 0) to (60.5067 60.5107 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.28366 4.28366 4.02485 Created 906 atoms 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.28366 4.28366 4.02485 Created 906 atoms 906 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 29 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 28 atoms, new total = 1784 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 29 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) = 5.527 | 5.527 | 5.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4695.9922 0 -4695.9922 -2107.2956 1167 0 -4710.358 0 -4710.358 -7356.0868 Loop time of 19.6895 on 1 procs for 1167 steps with 1784 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4695.9921676 -4710.35797927 -4710.35797927 Force two-norm initial, final = 11.5353 1.93814e-05 Force max component initial, final = 2.60945 1.62997e-06 Final line search alpha, max atom move = 1 1.62997e-06 Iterations, force evaluations = 1167 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.449 | 19.449 | 19.449 | 0.0 | 98.78 Neigh | 0.0093341 | 0.0093341 | 0.0093341 | 0.0 | 0.05 Comm | 0.13016 | 0.13016 | 0.13016 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1012 | | | 0.51 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11272 ave 11272 max 11272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211224 ave 211224 max 211224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211224 Ave neighs/atom = 118.399 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 : 1167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1167 0 -4710.358 0 -4710.358 -7356.0868 29472.361 1889 0 -4710.6562 0 -4710.6562 -2648.5792 29294.929 Loop time of 10.748 on 1 procs for 722 steps with 1784 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4710.35797927 -4710.65620103 -4710.65620103 Force two-norm initial, final = 137.868 0.000307342 Force max component initial, final = 102.475 0.00017541 Final line search alpha, max atom move = 1 0.00017541 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.372 | 10.372 | 10.372 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069059 | 0.069059 | 0.069059 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3074 | | | 2.86 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11301 ave 11301 max 11301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211147 ave 211147 max 211147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211147 Ave neighs/atom = 118.356 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 29 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) = 5.666 | 5.666 | 5.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4710.6562 0 -4710.6562 -2648.5792 Loop time of 0 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11330 ave 11330 max 11330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211609 ave 211609 max 211609 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 = 211609 Ave neighs/atom = 118.615 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) = 5.666 | 5.666 | 5.666 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4710.6562 60.35562 121.02144 4.0106284 -2648.5792 0.0095694301 -7945.7509 0.0036172444 -4710.6562 2.6772642 318.04493 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11330 ave 11330 max 11330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211609 ave 211609 max 211609 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250880 ave 250880 max 250880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250880 Ave neighs/atom = 140.628 Neighbor list builds = 0 Dangerous builds = 0 -4710.65620103432 1784 2.67726420928156 This indicates that LAMMPS ran successfully Total wall time: 0:00:30