LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -62.9007 0) to (62.8966 62.9007 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95865 4.95865 4.05153 Created 965 atoms 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95865 4.95865 4.05153 Created 965 atoms 965 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 32 2 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 26 atoms, new total = 1904 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 32 2 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) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6342.558 0 -6342.558 4595.1951 355 0 -6374.7851 0 -6374.7851 -3230.147 Loop time of 3.4043 on 1 procs for 355 steps with 1904 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6342.55799226 -6374.78507864 -6374.78507864 Force two-norm initial, final = 50.8114 2.6472e-05 Force max component initial, final = 11.0302 4.61358e-06 Final line search alpha, max atom move = 1 4.61358e-06 Iterations, force evaluations = 355 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3365 | 3.3365 | 3.3365 | 0.0 | 98.01 Neigh | 0.0098441 | 0.0098441 | 0.0098441 | 0.0 | 0.29 Comm | 0.030922 | 0.030922 | 0.030922 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02707 | | | 0.80 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11496 ave 11496 max 11496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213474 ave 213474 max 213474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213474 Ave neighs/atom = 112.119 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 : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355 0 -6374.7851 0 -6374.7851 -3230.147 32057.601 1355 0 -6374.8702 0 -6374.8702 -524.3683 31967.905 Loop time of 10.2026 on 1 procs for 1000 steps with 1904 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6374.78507864 -6374.87021456 -6374.870215 Force two-norm initial, final = 86.2501 0.124971 Force max component initial, final = 62.2075 0.113727 Final line search alpha, max atom move = 0.0224888 0.00255759 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7525 | 9.7525 | 9.7525 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080431 | 0.080431 | 0.080431 | 0.0 | 0.79 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3697 | | | 3.62 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11511 ave 11511 max 11511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213572 ave 213572 max 213572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213572 Ave neighs/atom = 112.17 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 32 2 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) = 5.669 | 5.669 | 5.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6374.8702 0 -6374.8702 -524.3683 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11496 ave 11496 max 11496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213664 ave 213664 max 213664 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 = 213664 Ave neighs/atom = 112.218 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) = 5.669 | 5.669 | 5.669 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6374.8702 62.817508 125.80131 4.0452774 -524.3683 2.453372 -1581.2493 5.6910235 -6374.8702 2.6336928 1192.4599 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11496 ave 11496 max 11496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213664 ave 213664 max 213664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 252152 ave 252152 max 252152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252152 Ave neighs/atom = 132.433 Neighbor list builds = 0 Dangerous builds = 0 -6374.87021499871 1904 2.63369281831083 This indicates that LAMMPS ran successfully Total wall time: 0:00:13