LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -62.4864 0) to (62.4824 62.4864 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.926 4.926 4.02485 Created 965 atoms 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.926 4.926 4.02485 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 30 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 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 30 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5006.0828 0 -5006.0828 -1914.4768 568 0 -5023.57 0 -5023.57 -5039.0934 Loop time of 9.38793 on 1 procs for 568 steps with 1904 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5006.08281021 -5023.56998639 -5023.56998639 Force two-norm initial, final = 16.0226 1.30072e-05 Force max component initial, final = 3.15146 2.96971e-06 Final line search alpha, max atom move = 1 2.96971e-06 Iterations, force evaluations = 568 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2458 | 9.2458 | 9.2458 | 0.0 | 98.49 Neigh | 0.011965 | 0.011965 | 0.011965 | 0.0 | 0.13 Comm | 0.07712 | 0.07712 | 0.07712 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05303 | | | 0.56 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11751 ave 11751 max 11751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223613 ave 223613 max 223613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223613 Ave neighs/atom = 117.444 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 : 568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 568 0 -5023.57 0 -5023.57 -5039.0934 31428.425 1568 0 -5023.8554 0 -5023.8554 -650.13564 31251.718 Loop time of 15.0113 on 1 procs for 1000 steps with 1904 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5023.56998639 -5023.85542006 -5023.8554201 Force two-norm initial, final = 136.591 0.0295214 Force max component initial, final = 107.261 0.0253055 Final line search alpha, max atom move = 0.112407 0.00284451 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.505 | 14.505 | 14.505 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099257 | 0.099257 | 0.099257 | 0.0 | 0.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4075 | | | 2.71 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11751 ave 11751 max 11751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223659 ave 223659 max 223659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223659 Ave neighs/atom = 117.468 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 30 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) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5023.8554 0 -5023.8554 -650.13564 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11751 ave 11751 max 11751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223785 ave 223785 max 223785 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 = 223785 Ave neighs/atom = 117.534 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) = 5.69 | 5.69 | 5.69 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5023.8554 62.381175 124.97286 4.0087101 -650.13564 0.16872384 -1951.8678 1.2921342 -5023.8554 2.5653053 1110.867 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11751 ave 11751 max 11751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223785 ave 223785 max 223785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265736 ave 265736 max 265736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265736 Ave neighs/atom = 139.567 Neighbor list builds = 0 Dangerous builds = 0 -5023.8554201008 1904 2.56530525392449 This indicates that LAMMPS ran successfully Total wall time: 0:00:24