LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Si via Stillinger-Weber units metal atom_style atomic lattice diamond 5.431 Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 region box block 0 20 0 20 0 10 create_box 1 box Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (108.62000 108.62000 54.310000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.002 seconds pair_style sw pair_coeff * * Si.sw Si Reading sw potential file Si.sw with DATE: 2007-06-11 mass 1 28.06 velocity all create 1000.0 376847 loop geom neighbor 1.0 bin neigh_modify delay 5 every 1 fix 1 all nve timestep 0.001 run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.77118 ghost atom cutoff = 4.77118 binsize = 2.38559, bins = 46 46 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair sw, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.52 | 12.52 | 12.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -138771.2 0 -134635 6866.6499 100 508.80533 -136736.12 0 -134631.6 6361.7858 Loop time of 3.9309 on 1 procs for 100 steps with 32000 atoms Performance: 2.198 ns/day, 10.919 hours/ns, 25.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8206 | 3.8206 | 3.8206 | 0.0 | 97.19 Neigh | 0.067368 | 0.067368 | 0.067368 | 0.0 | 1.71 Comm | 0.0091503 | 0.0091503 | 0.0091503 | 0.0 | 0.23 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.023839 | 0.023839 | 0.023839 | 0.0 | 0.61 Other | | 0.009882 | | | 0.25 Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12495.0 ave 12495 max 12495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894818.0 ave 894818 max 894818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894818 Ave neighs/atom = 27.963062 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:03