LAMMPS (5 Oct 2007) # bulk Cu lattice variable x index 20 variable y index 20 variable z index 20 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 $x 0 $y 0 $z region box block 0 20 0 $y 0 $z region box block 0 20 0 20 0 $z 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 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 every 1 delay 5 check yes fix 1 all nve timestep 0.005 thermo 50 run 100 Memory usage per processor = 4.42085 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 50 781.55267 -109870.85 0 -106638.19 52764.534 100 805.29574 -109970.16 0 -106639.3 51178.427 Loop time of 3.11047 on 4 procs for 100 steps with 32000 atoms Pair time (%) = 2.61131 (83.9521) Neigh time (%) = 0.222731 (7.1607) Comm time (%) = 0.20405 (6.56012) Outpt time (%) = 0.000865459 (0.0278241) Other time (%) = 0.0715173 (2.29925) Nlocal: 8000 ave 8023 max 7981 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 9130 ave 9150 max 9105 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 302142 ave 303202 max 300766 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 1208570 Ave neighs/atom = 37.7678 Neighbor list builds = 13 Dangerous builds = 0