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 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.002 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) = 16.83 | 16.83 | 16.83 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 3.70399 on 1 procs for 100 steps with 32000 atoms Performance: 11.663 ns/day, 2.058 hours/ns, 26.998 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 | 3.2216 | 3.2216 | 3.2216 | 0.0 | 86.98 Neigh | 0.43766 | 0.43766 | 0.43766 | 0.0 | 11.82 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 0.42 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.58 Other | | 0.007627 | | | 0.21 Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19909.0 ave 19909 max 19909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207784 Ave neighs/atom = 37.743250 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:03