LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -76.1042 0) to (38.0501 76.1042 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55788 5.55788 4.0333 Created 714 atoms 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55788 5.55788 4.0333 Created 714 atoms 714 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 = 9 36 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 16 atoms, new total = 1412 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 = 9 36 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) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4729.2715 0 -4729.2715 1654.803 288 0 -4746.7196 0 -4746.7196 -2230.5295 Loop time of 2.50098 on 1 procs for 288 steps with 1412 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4729.27149439 -4746.71962663 -4746.71962663 Force two-norm initial, final = 25.766 6.2025e-06 Force max component initial, final = 6.4281 6.15041e-07 Final line search alpha, max atom move = 1 6.15041e-07 Iterations, force evaluations = 288 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.455 | 2.455 | 2.455 | 0.0 | 98.16 Neigh | 0.0092719 | 0.0092719 | 0.0092719 | 0.0 | 0.37 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01581 | | | 0.63 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9984 ave 9984 max 9984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169173 ave 169173 max 169173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169173 Ave neighs/atom = 119.811 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 : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288 0 -4746.7196 0 -4746.7196 -2230.5295 23359.051 1288 0 -4746.7547 0 -4746.7547 -416.29716 23305.116 Loop time of 9.17716 on 1 procs for 1000 steps with 1412 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 = -4746.71962663 -4746.75466879 -4746.75466879 Force two-norm initial, final = 42.3158 0.00399906 Force max component initial, final = 31.6498 0.00208099 Final line search alpha, max atom move = 0.317519 0.000660753 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8365 | 8.8365 | 8.8365 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063106 | 0.063106 | 0.063106 | 0.0 | 0.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2775 | | | 3.02 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9972 ave 9972 max 9972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168635 ave 168635 max 168635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168635 Ave neighs/atom = 119.43 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 = 9 36 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) = 5.222 | 5.222 | 5.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4746.7547 0 -4746.7547 -416.29716 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9986 ave 9986 max 9986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168815 ave 168815 max 168815 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 = 168815 Ave neighs/atom = 119.557 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) = 5.222 | 5.222 | 5.222 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4746.7547 38.015232 152.20844 4.0276793 -416.29716 0.090848782 -1249.1252 0.14286389 -4746.7547 2.5805034 619.50857 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9986 ave 9986 max 9986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168815 ave 168815 max 168815 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199112 ave 199112 max 199112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199112 Ave neighs/atom = 141.014 Neighbor list builds = 0 Dangerous builds = 0 -4746.75466879389 1412 2.58050338594088 This indicates that LAMMPS ran successfully Total wall time: 0:00:11