LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -56.0365 0) to (56.0324 56.0365 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51614 5.51614 4.0333 Created 774 atoms 774 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51614 5.51614 4.0333 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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) = 5.089 | 5.089 | 5.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5100.1963 0 -5100.1963 713.17579 307 0 -5119.9059 0 -5119.9059 -4599.0354 Loop time of 2.92308 on 1 procs for 307 steps with 1524 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 = -5100.19625698 -5119.90593391 -5119.90593391 Force two-norm initial, final = 25.656 5.00057e-06 Force max component initial, final = 6.13968 1.20284e-06 Final line search alpha, max atom move = 1 1.20284e-06 Iterations, force evaluations = 307 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.878 | 2.878 | 2.878 | 0.0 | 98.46 Neigh | 0.0057452 | 0.0057452 | 0.0057452 | 0.0 | 0.20 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01778 | | | 0.61 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9886 ave 9886 max 9886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182339 ave 182339 max 182339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182339 Ave neighs/atom = 119.645 Neighbor list builds = 1 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.089 | 5.089 | 5.089 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307 0 -5119.9059 0 -5119.9059 -4599.0354 25327.991 1307 0 -5120.0798 0 -5120.0798 -852.39785 25204.819 Loop time of 9.63688 on 1 procs for 1000 steps with 1524 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5119.90593391 -5120.07978348 -5120.07978362 Force two-norm initial, final = 95.5815 0.0742906 Force max component initial, final = 75.9639 0.0598468 Final line search alpha, max atom move = 0.0771819 0.00461909 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3024 | 9.3024 | 9.3024 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060696 | 0.060696 | 0.060696 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2738 | | | 2.84 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9891 ave 9891 max 9891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181327 ave 181327 max 181327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181327 Ave neighs/atom = 118.981 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 27 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) = 5.227 | 5.227 | 5.227 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5120.0798 0 -5120.0798 -852.39785 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: 9891 ave 9891 max 9891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181809 ave 181809 max 181809 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 = 181809 Ave neighs/atom = 119.297 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) = 5.227 | 5.227 | 5.227 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5120.0798 55.952641 112.07291 4.0194104 -852.39785 -3.7988213 -2550.6885 -2.7062753 -5120.0798 2.5502842 977.23113 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: 9891 ave 9891 max 9891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181809 ave 181809 max 181809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215444 ave 215444 max 215444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215444 Ave neighs/atom = 141.367 Neighbor list builds = 0 Dangerous builds = 0 -5120.07978361783 1524 2.55028416873231 This indicates that LAMMPS ran successfully Total wall time: 0:00:12