LAMMPS (29 Jun 2012) # bulk Cu in EAM units metal atom_style atomic lattice fcc 3.615 Lattice spacing in x,y,z = 3.615 3.615 3.615 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms pair_style eam pair_coeff 1 1 Cu_u3.eam 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 Memory usage per processor = 4.92442 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 1.56165 on 4 procs for 100 steps with 32000 atoms Pair time (%) = 1.35187 (86.5672) Neigh time (%) = 0.153887 (9.85413) Comm time (%) = 0.0361158 (2.31267) Outpt time (%) = 6.85453e-05 (0.0043893) Other time (%) = 0.0197011 (1.26156) Nlocal: 8000 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 ave 302392 max 301360 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 1207784 Ave neighs/atom = 37.7433 Neighbor list builds = 13 Dangerous builds = 0