LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Cu in EAM units metal atom_style atomic lattice fcc 3.615 Lattice spacing in x,y,z = 3.6150000 3.6150000 3.6150000 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (72.300000 72.300000 72.300000) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.001 seconds pair_style eam pair_coeff 1 1 Cu_u3.eam Reading eam potential file Cu_u3.eam with DATE: 2007-06-11 velocity all create 1600.0 376847 loop geom neighbor 1.0 bin neigh_modify delay 5 every 1 fix 1 all nve timestep 0.005 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 = 5.95 ghost atom cutoff = 5.95 binsize = 2.975, bins = 25 25 25 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 7.382 | 7.382 | 7.382 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 100 801.832 -109957.3 0 -106640.77 51322.821 Loop time of 1.01466 on 4 procs for 100 steps with 32000 atoms Performance: 42.576 ns/day, 0.564 hours/ns, 98.555 timesteps/s 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86683 | 0.86797 | 0.86877 | 0.1 | 85.54 Neigh | 0.11567 | 0.11681 | 0.11992 | 0.5 | 11.51 Comm | 0.015399 | 0.017346 | 0.018526 | 0.9 | 1.71 Output | 4.6253e-05 | 8.1241e-05 | 0.00017262 | 0.0 | 0.01 Modify | 0.0085337 | 0.0085824 | 0.0086181 | 0.0 | 0.85 Other | | 0.003876 | | | 0.38 Nlocal: 8000.00 ave 8008 max 7993 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 9130.25 ave 9138 max 9122 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 301946.0 ave 302392 max 301360 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 1207784 Ave neighs/atom = 37.743250 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:01