LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -51.23 0) to (12.8065 51.23 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12259 5.12259 4.04976 Created 162 atoms 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12259 5.12259 4.04976 Created 162 atoms 162 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 3 24 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 6 atoms, new total = 318 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 3 24 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) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1041.5429 0 -1041.5429 10181.85 91 0 -1052.2032 0 -1052.2032 -165.63181 Loop time of 0.34843 on 1 procs for 91 steps with 318 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1041.54291582 -1052.2031779 -1052.2031779 Force two-norm initial, final = 22.9607 0.0262258 Force max component initial, final = 5.77479 0.00452272 Final line search alpha, max atom move = 1.52588e-05 6.90112e-08 Iterations, force evaluations = 91 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34225 | 0.34225 | 0.34225 | 0.0 | 98.23 Neigh | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.44 Comm | 0.0030987 | 0.0030987 | 0.0030987 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001534 | | | 0.44 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48588 ave 48588 max 48588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48588 Ave neighs/atom = 152.792 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -1052.2032 0 -1052.2032 -165.63181 5313.8993 227 0 -1052.2077 0 -1052.2077 625.34164 5308.2781 Loop time of 0.36486 on 1 procs for 136 steps with 318 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1052.2031779 -1052.2077144 -1052.2077144 Force two-norm initial, final = 4.3756 0.041487 Force max component initial, final = 4.06403 0.0274105 Final line search alpha, max atom move = 4.28219e-06 1.17377e-07 Iterations, force evaluations = 136 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34471 | 0.34471 | 0.34471 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041871 | 0.0041871 | 0.0041871 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01596 | | | 4.37 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4298 ave 4298 max 4298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48864 ave 48864 max 48864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48864 Ave neighs/atom = 153.66 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 3 24 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1052.2077 0 -1052.2077 625.34164 Loop time of 0 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48857 ave 48857 max 48857 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 = 48857 Ave neighs/atom = 153.638 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) = 4.548 | 4.548 | 4.548 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1052.2077 12.775205 102.45991 4.0553824 625.34164 8.253009 1871.1874 -3.4155414 -1052.2077 2.5959002 206.29828 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48857 ave 48857 max 48857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55184 ave 55184 max 55184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55184 Ave neighs/atom = 173.535 Neighbor list builds = 0 Dangerous builds = 0 -1052.20771440177 318 2.59590016868386 This indicates that LAMMPS ran successfully Total wall time: 0:00:00