LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -64.0402 0) to (64.0361 64.0402 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63518 5.63518 4.05 Created 1002 atoms 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63518 5.63518 4.05 Created 1002 atoms 1002 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 34 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 24 atoms, new total = 1980 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 34 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) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6621.5201 0 -6621.5201 845.85223 593 0 -6644.588 0 -6644.588 -2940.4576 Loop time of 4.35637 on 1 procs for 593 steps with 1980 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 = -6621.52014318 -6644.58799749 -6644.58799749 Force two-norm initial, final = 26.242 2.65444e-05 Force max component initial, final = 6.11517 6.58534e-06 Final line search alpha, max atom move = 1 6.58534e-06 Iterations, force evaluations = 593 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2638 | 4.2638 | 4.2638 | 0.0 | 97.88 Neigh | 0.0091491 | 0.0091491 | 0.0091491 | 0.0 | 0.21 Comm | 0.042535 | 0.042535 | 0.042535 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04084 | | | 0.94 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11710 ave 11710 max 11710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218247 ave 218247 max 218247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218247 Ave neighs/atom = 110.226 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 : 593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 593 0 -6644.588 0 -6644.588 -2940.4576 33217.165 1593 0 -6644.7023 0 -6644.7023 -264.47723 33102.851 Loop time of 7.92645 on 1 procs for 1000 steps with 1980 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 = -6644.58799749 -6644.70225955 -6644.70225956 Force two-norm initial, final = 88.4435 0.0184996 Force max component initial, final = 70.2482 0.0150727 Final line search alpha, max atom move = 0.0904642 0.00136354 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5329 | 7.5329 | 7.5329 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070697 | 0.070697 | 0.070697 | 0.0 | 0.89 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3229 | | | 4.07 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11720 ave 11720 max 11720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218364 ave 218364 max 218364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218364 Ave neighs/atom = 110.285 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 17 34 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) = 5.681 | 5.681 | 5.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6644.7023 0 -6644.7023 -264.47723 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11720 ave 11720 max 11720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218638 ave 218638 max 218638 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 = 218638 Ave neighs/atom = 110.423 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) = 5.681 | 5.681 | 5.681 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6644.7023 63.980959 128.08035 4.0395423 -264.47723 0.72888722 -794.24769 0.087115424 -6644.7023 2.5569278 960.45616 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11720 ave 11720 max 11720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218638 ave 218638 max 218638 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258436 ave 258436 max 258436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258436 Ave neighs/atom = 130.523 Neighbor list builds = 0 Dangerous builds = 0 -6644.70225956095 1980 2.55692780471209 This indicates that LAMMPS ran successfully Total wall time: 0:00:12