LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -67.0465 0) to (67.0424 67.0465 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38297 5.38297 4.05018 Created 1098 atoms 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38297 5.38297 4.05018 Created 1098 atoms 1098 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 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 = 2168 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 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) = 5.61 | 5.61 | 5.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7734.0399 0 -7734.0399 -1570.4822 128 0 -7749.5956 0 -7749.5956 -3432.3415 Loop time of 1.43506 on 1 procs for 128 steps with 2168 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7734.03993531 -7749.5955509 -7749.5955509 Force two-norm initial, final = 13.3263 0.0187571 Force max component initial, final = 2.84374 0.0037787 Final line search alpha, max atom move = 3.05176e-05 1.15317e-07 Iterations, force evaluations = 128 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4069 | 1.4069 | 1.4069 | 0.0 | 98.04 Neigh | 0.0063848 | 0.0063848 | 0.0063848 | 0.0 | 0.44 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009759 | | | 0.68 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13047 ave 13047 max 13047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254587 ave 254587 max 254587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254587 Ave neighs/atom = 117.429 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 : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.61 | 5.61 | 5.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128 0 -7749.5956 0 -7749.5956 -3432.3415 36410.78 134 0 -7749.7845 0 -7749.7845 -276.63501 36260.77 Loop time of 0.257374 on 1 procs for 6 steps with 2168 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7749.5955509 -7749.7845099 -7749.7845099 Force two-norm initial, final = 113.243 0.273389 Force max component initial, final = 88.4596 0.217857 Final line search alpha, max atom move = 1.10015e-07 2.39676e-08 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24901 | 0.24901 | 0.24901 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006742 | | | 2.62 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254613 ave 254613 max 254613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254613 Ave neighs/atom = 117.441 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 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) = 5.748 | 5.748 | 5.748 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7749.7845 0 -7749.7845 -276.63501 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13062 ave 13062 max 13062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254654 ave 254654 max 254654 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 = 254654 Ave neighs/atom = 117.46 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) = 5.748 | 5.748 | 5.748 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7749.7845 66.965558 134.09294 4.0381237 -276.63501 6.0983393 -845.6007 9.5973286 -7749.7845 2.5225609 1182.5967 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13062 ave 13062 max 13062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254654 ave 254654 max 254654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302668 ave 302668 max 302668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302668 Ave neighs/atom = 139.607 Neighbor list builds = 0 Dangerous builds = 0 -7749.78450990366 2168 2.52256089453169 This indicates that LAMMPS ran successfully Total wall time: 0:00:01