LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -74.9856 0) to (74.9816 74.9856 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63446 5.63446 4.03104 Created 1386 atoms 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63446 5.63446 4.03104 Created 1386 atoms 1386 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 20 40 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 34 atoms, new total = 2738 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 20 40 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) = 9.928 | 9.928 | 9.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9150.7871 0 -9150.7871 26.813626 317 0 -9178.9433 0 -9178.9433 -5460.6857 Loop time of 3.64288 on 1 procs for 317 steps with 2738 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9150.78714208 -9178.94332336 -9178.94332336 Force two-norm initial, final = 26.5993 1.77309e-05 Force max component initial, final = 4.7182 3.12863e-06 Final line search alpha, max atom move = 1 3.12863e-06 Iterations, force evaluations = 317 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5672 | 3.5672 | 3.5672 | 0.0 | 97.92 Neigh | 0.0064349 | 0.0064349 | 0.0064349 | 0.0 | 0.18 Comm | 0.036695 | 0.036695 | 0.036695 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03255 | | | 0.89 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303530 ave 303530 max 303530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303530 Ave neighs/atom = 110.858 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 : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.928 | 9.928 | 9.928 Mbytes Step Temp E_pair E_mol TotEng Press Volume 317 0 -9178.9433 0 -9178.9433 -5460.6857 45329.352 1317 0 -9179.324 0 -9179.324 -1390.9235 45077.963 Loop time of 11.8847 on 1 procs for 1000 steps with 2738 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 = -9178.94332336 -9179.32397146 -9179.32397146 Force two-norm initial, final = 187.891 0.00794171 Force max component initial, final = 147.696 0.00791356 Final line search alpha, max atom move = 1 0.00791356 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.85 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4754 | | | 4.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305050 ave 305050 max 305050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305050 Ave neighs/atom = 111.413 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 20 40 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) = 9.441 | 9.441 | 9.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9179.324 0 -9179.324 -1390.9235 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305402 ave 305402 max 305402 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 = 305402 Ave neighs/atom = 111.542 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) = 9.441 | 9.441 | 9.441 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9179.324 74.709977 149.97127 4.0232554 -1390.9235 0.28024748 -4173.0301 -0.020580428 -9179.324 2.4909168 1036.3175 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305402 ave 305402 max 305402 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361348 ave 361348 max 361348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361348 Ave neighs/atom = 131.975 Neighbor list builds = 0 Dangerous builds = 0 -9179.32397146091 2738 2.49091684161967 This indicates that LAMMPS ran successfully Total wall time: 0:00:15