LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -65.9333 0) to (65.9292 65.9333 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72216 5.72216 4.05 Created 1061 atoms 1061 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72216 5.72216 4.05 Created 1061 atoms 1061 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 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 30 atoms, new total = 2092 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 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) = 5.982 | 5.982 | 5.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6997.2912 0 -6997.2912 -3222.1056 246 0 -7016.868 0 -7016.868 -7616.9737 Loop time of 2.71278 on 1 procs for 246 steps with 2092 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 = -6997.29117466 -7016.86803104 -7016.86803104 Force two-norm initial, final = 8.81925 3.47613e-06 Force max component initial, final = 1.49194 3.65748e-07 Final line search alpha, max atom move = 1 3.65748e-07 Iterations, force evaluations = 246 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6704 | 2.6704 | 2.6704 | 0.0 | 98.44 Neigh | 0.005594 | 0.005594 | 0.005594 | 0.0 | 0.21 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02031 | | | 0.75 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13113 ave 13113 max 13113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304656 ave 304656 max 304656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304656 Ave neighs/atom = 145.629 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 : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.985 | 5.985 | 5.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246 0 -7016.868 0 -7016.868 -7616.9737 35210.114 1246 0 -7017.2748 0 -7017.2748 -2573.0568 34980.515 Loop time of 11.7052 on 1 procs for 1000 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7016.86803104 -7017.27476769 -7017.27476797 Force two-norm initial, final = 176.01 0.053559 Force max component initial, final = 125.016 0.0345899 Final line search alpha, max atom move = 0.0170959 0.000591345 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.329 | 11.329 | 11.329 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066858 | 0.066858 | 0.066858 | 0.0 | 0.57 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3089 | | | 2.64 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305502 ave 305502 max 305502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305502 Ave neighs/atom = 146.033 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 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) = 6.125 | 6.125 | 6.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7017.2748 0 -7017.2748 -2573.0568 Loop time of 0 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13430 ave 13430 max 13430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306183 ave 306183 max 306183 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 = 306183 Ave neighs/atom = 146.359 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) = 6.125 | 6.125 | 6.125 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7017.2748 65.711067 131.86653 4.0369475 -2573.0568 0.41207393 -7721.1617 1.5791783 -7017.2748 2.6125343 304.50141 Loop time of 0 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13430 ave 13430 max 13430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306183 ave 306183 max 306183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362524 ave 362524 max 362524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362524 Ave neighs/atom = 173.291 Neighbor list builds = 0 Dangerous builds = 0 -7017.27476796868 2092 2.61253434891461 This indicates that LAMMPS ran successfully Total wall time: 0:00:14