LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -76.3299 0) to (38.1629 76.3299 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57436 5.57436 4.04526 Created 714 atoms 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57436 5.57436 4.04526 Created 714 atoms 714 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 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 16 atoms, new total = 1412 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 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) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4791.9106 0 -4791.9106 389.35967 392 0 -4806.4065 0 -4806.4065 -3287.2606 Loop time of 3.90479 on 1 procs for 392 steps with 1412 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4791.9106276 -4806.40650257 -4806.40650257 Force two-norm initial, final = 19.8587 5.75979e-07 Force max component initial, final = 5.04712 1.27707e-07 Final line search alpha, max atom move = 1 1.27707e-07 Iterations, force evaluations = 392 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8288 | 3.8288 | 3.8288 | 0.0 | 98.05 Neigh | 0.029741 | 0.029741 | 0.029741 | 0.0 | 0.76 Comm | 0.024906 | 0.024906 | 0.024906 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02134 | | | 0.55 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9903 ave 9903 max 9903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168371 ave 168371 max 168371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168371 Ave neighs/atom = 119.243 Neighbor list builds = 4 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 : 392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press Volume 392 0 -4806.4065 0 -4806.4065 -3287.2606 23567.432 1392 0 -4806.4968 0 -4806.4968 -506.59543 23484.421 Loop time of 8.55844 on 1 procs for 1000 steps with 1412 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4806.40650257 -4806.49675946 -4806.49675946 Force two-norm initial, final = 65.6279 0.00399422 Force max component initial, final = 53.8171 0.00251698 Final line search alpha, max atom move = 1 0.00251698 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2416 | 8.2416 | 8.2416 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057033 | 0.057033 | 0.057033 | 0.0 | 0.67 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2598 | | | 3.04 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9903 ave 9903 max 9903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168248 ave 168248 max 168248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168248 Ave neighs/atom = 119.156 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 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) = 5.222 | 5.222 | 5.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4806.4968 0 -4806.4968 -506.59543 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9903 ave 9903 max 9903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168404 ave 168404 max 168404 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 = 168404 Ave neighs/atom = 119.266 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) = 5.222 | 5.222 | 5.222 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4806.4968 38.137506 152.65971 4.0336958 -506.59543 -0.17160183 -1519.4896 -0.12510483 -4806.4968 2.534673 588.89674 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9903 ave 9903 max 9903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168404 ave 168404 max 168404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198656 ave 198656 max 198656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198656 Ave neighs/atom = 140.691 Neighbor list builds = 0 Dangerous builds = 0 -4806.49675945752 1412 2.53467297367872 This indicates that LAMMPS ran successfully Total wall time: 0:00:12