LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -62.8771 0) to (62.8731 62.8771 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9568 4.9568 4.05001 Created 966 atoms 966 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9568 4.9568 4.05001 Created 966 atoms 966 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, 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 28 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, 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) = 5.527 | 5.527 | 5.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6418.4514 0 -6418.4514 -93.553725 338 0 -6434.9153 0 -6434.9153 -5454.3259 Loop time of 5.01114 on 1 procs for 338 steps with 1904 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6418.45138564 -6434.91527634 -6434.91527634 Force two-norm initial, final = 19.7973 5.56833e-06 Force max component initial, final = 4.25519 9.38957e-07 Final line search alpha, max atom move = 1 9.38957e-07 Iterations, force evaluations = 338 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8715 | 4.8715 | 4.8715 | 0.0 | 97.21 Neigh | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.42 Comm | 0.067409 | 0.067409 | 0.067409 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05138 | | | 1.03 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11301 ave 11301 max 11301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168421 ave 168421 max 168421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168421 Ave neighs/atom = 88.4564 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 : 338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 338 0 -6434.9153 0 -6434.9153 -5454.3259 32021.626 1338 0 -6435.2528 0 -6435.2528 -593.94052 31814.214 Loop time of 13.2577 on 1 procs for 1000 steps with 1904 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6434.91527634 -6435.25284721 -6435.25284746 Force two-norm initial, final = 147.087 0.0602827 Force max component initial, final = 107.742 0.0553006 Final line search alpha, max atom move = 0.0460186 0.00254486 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.671 | 12.671 | 12.671 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15676 | 0.15676 | 0.15676 | 0.0 | 1.18 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4298 | | | 3.24 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11321 ave 11321 max 11321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166734 ave 166734 max 166734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166734 Ave neighs/atom = 87.5704 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, 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) = 5.284 | 5.284 | 5.284 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6435.2528 0 -6435.2528 -593.94052 Loop time of 0 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 | | 0 | | | 0.00 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11321 ave 11321 max 11321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184881 ave 184881 max 184881 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 = 184881 Ave neighs/atom = 97.1014 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) = 5.284 | 5.284 | 5.284 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6435.2528 62.620338 125.75423 4.0400168 -593.94052 2.7737678 -1784.4169 -0.17837906 -6435.2528 2.5900124 1029.5448 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: 11321 ave 11321 max 11321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184881 ave 184881 max 184881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220152 ave 220152 max 220152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220152 Ave neighs/atom = 115.626 Neighbor list builds = 0 Dangerous builds = 0 -6435.25284745649 1904 2.59001240268494 This indicates that LAMMPS ran successfully Total wall time: 0:00:18