LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Si via Tersoff 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 tersoff pair_coeff * * Si.tersoff Si Reading tersoff potential file Si.tersoff with DATE: 2007-10-25 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 = 4.2 ghost atom cutoff = 4.2 binsize = 2.1, bins = 52 52 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -148173.19 0 -144036.99 7019.4434 100 430.57813 -145815.61 0 -144034.65 -14550.734 Loop time of 1.32053 on 4 procs for 100 steps with 32000 atoms Performance: 6.543 ns/day, 3.668 hours/ns, 75.727 timesteps/s 97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.2118 | 1.2453 | 2.3 | 91.77 Neigh | 0.015989 | 0.016319 | 0.016708 | 0.3 | 1.24 Comm | 0.046884 | 0.078767 | 0.11602 | 8.9 | 5.96 Output | 3.9816e-05 | 7.0453e-05 | 0.00015831 | 0.0 | 0.01 Modify | 0.0070612 | 0.0071967 | 0.0073555 | 0.1 | 0.54 Other | | 0.006331 | | | 0.48 Nlocal: 8000.00 ave 8005 max 7993 min Histogram: 1 0 0 0 0 1 0 1 0 1 Nghost: 4580.25 ave 4593 max 4567 min Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 132625.0 ave 132785 max 132562 min Histogram: 2 1 0 0 0 0 0 0 0 1 Total # of neighbors = 530500 Ave neighs/atom = 16.578125 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:01