LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -71.656 0) to (71.652 71.656 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.723 5.723 4.05001 Created 1254 atoms 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.723 5.723 4.05001 Created 1254 atoms 1254 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 = 19 38 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 32 atoms, new total = 2476 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 = 19 38 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) = 9.462 | 9.462 | 9.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8348.5018 0 -8348.5018 434.24537 364 0 -8384.8101 0 -8384.8101 -7655.189 Loop time of 3.4049 on 1 procs for 364 steps with 2476 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 = -8348.50177049 -8384.81012866 -8384.81012866 Force two-norm initial, final = 26.7004 1.21161e-05 Force max component initial, final = 4.67962 2.29815e-06 Final line search alpha, max atom move = 1 2.29815e-06 Iterations, force evaluations = 364 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2935 | 3.2935 | 3.2935 | 0.0 | 96.73 Neigh | 0.043574 | 0.043574 | 0.043574 | 0.0 | 1.28 Comm | 0.036111 | 0.036111 | 0.036111 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03173 | | | 0.93 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14134 ave 14134 max 14134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215035 ave 215035 max 215035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215035 Ave neighs/atom = 86.8477 Neighbor list builds = 7 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 : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.463 | 9.463 | 9.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364 0 -8384.8101 0 -8384.8101 -7655.189 41587.925 1364 0 -8385.4181 0 -8385.4181 -2352.7839 41297.182 Loop time of 9.93307 on 1 procs for 1000 steps with 2476 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 = -8384.81012866 -8385.4181323 -8385.4181323 Force two-norm initial, final = 205.704 0.00901624 Force max component initial, final = 169.525 0.00897223 Final line search alpha, max atom move = 0.276598 0.0024817 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4324 | 9.4324 | 9.4324 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089376 | 0.089376 | 0.089376 | 0.0 | 0.90 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4112 | | | 4.14 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14089 ave 14089 max 14089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212300 ave 212300 max 212300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212300 Ave neighs/atom = 85.7431 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 = 19 38 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) = 8.976 | 8.976 | 8.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8385.4181 0 -8385.4181 -2352.7839 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14089 ave 14089 max 14089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235532 ave 235532 max 235532 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 = 235532 Ave neighs/atom = 95.126 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) = 8.976 | 8.976 | 8.976 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8385.4181 71.686418 143.31209 4.0197653 -2352.7839 -0.34825634 -7058.0059 0.0025507102 -8385.4181 2.6102187 179.49712 Loop time of 0 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14089 ave 14089 max 14089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235532 ave 235532 max 235532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280312 ave 280312 max 280312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280312 Ave neighs/atom = 113.212 Neighbor list builds = 0 Dangerous builds = 0 -8385.41813230362 2476 2.61021874928984 This indicates that LAMMPS ran successfully Total wall time: 0:00:13