LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -76.4148 0) to (38.2054 76.4148 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58056 5.58056 4.04976 Created 714 atoms 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58056 5.58056 4.04976 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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) = 5.468 | 5.468 | 5.468 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4661.4026 0 -4661.4026 1704.4212 131 0 -4677.4586 0 -4677.4586 -3830.1578 Loop time of 1.30594 on 1 procs for 131 steps with 1412 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4661.40262789 -4677.45864218 -4677.45864218 Force two-norm initial, final = 22.5519 0.0505377 Force max component initial, final = 5.65951 0.00763522 Final line search alpha, max atom move = 3.8147e-06 2.9126e-08 Iterations, force evaluations = 131 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2752 | 1.2752 | 1.2752 | 0.0 | 97.65 Neigh | 0.013828 | 0.013828 | 0.013828 | 0.0 | 1.06 Comm | 0.0094361 | 0.0094361 | 0.0094361 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007459 | | | 0.57 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10086 ave 10086 max 10086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207681 ave 207681 max 207681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207681 Ave neighs/atom = 147.083 Neighbor list builds = 3 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.469 | 5.469 | 5.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -4677.4586 0 -4677.4586 -3830.1578 23646.236 179 0 -4677.565 0 -4677.565 -666.08291 23547.448 Loop time of 1.08966 on 1 procs for 48 steps with 1412 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4677.45864218 -4677.56499677 -4677.56499677 Force two-norm initial, final = 71.3138 0.741114 Force max component initial, final = 51.5062 0.738829 Final line search alpha, max atom move = 1.83829e-08 1.35818e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039272 | 0.0039272 | 0.0039272 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03417 | | | 3.14 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10003 ave 10003 max 10003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208512 ave 208512 max 208512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208512 Ave neighs/atom = 147.671 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 = 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) = 5.606 | 5.606 | 5.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4677.565 0 -4677.565 -666.08291 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: 10003 ave 10003 max 10003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208681 ave 208681 max 208681 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 = 208681 Ave neighs/atom = 147.791 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) = 5.606 | 5.606 | 5.606 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4677.565 38.146257 152.82967 4.0390966 -666.08291 3.1304551 -2051.5169 50.137741 -4677.565 2.5790275 530.14349 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: 10003 ave 10003 max 10003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208681 ave 208681 max 208681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245296 ave 245296 max 245296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245296 Ave neighs/atom = 173.722 Neighbor list builds = 0 Dangerous builds = 0 -4677.56499677516 1412 2.57902751886104 This indicates that LAMMPS ran successfully Total wall time: 0:00:02