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) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.001 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) = 4.104 | 4.104 | 4.104 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 1.04386 on 4 procs for 100 steps with 32000 atoms Performance: 8.277 ns/day, 2.900 hours/ns, 95.798 timesteps/s 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96496 | 0.97632 | 0.9978 | 1.3 | 93.53 Neigh | 0.01732 | 0.017998 | 0.019718 | 0.7 | 1.72 Comm | 0.012035 | 0.036398 | 0.049588 | 7.7 | 3.49 Output | 4.5061e-05 | 5.5015e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.0070148 | 0.0070775 | 0.0071096 | 0.0 | 0.68 Other | | 0.006012 | | | 0.58 Nlocal: 8000.00 ave 8015 max 7978 min Histogram: 1 0 0 0 0 0 1 1 0 1 Nghost: 4995.00 ave 5017 max 4980 min Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 223704.0 ave 224108 max 223131 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 894818 Ave neighs/atom = 27.963062 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:01