LAMMPS (12 Feb 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 box = (0 0 0) to (72.3 72.3 72.3) 2 by 2 by 2 processor grid create_atoms 1 Created 32000 atoms pair_style eam pair_coeff 1 1 cuu3.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 = 2.51765 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 50 781.37184 -109870.67 0 -106638.76 52616.84 100 792.19277 -109916.21 0 -106639.54 51739.67 Loop time of 2.74317 on 8 procs for 100 steps with 32000 atoms Pair time (%) = 2.15412 (78.5268) Neigh time (%) = 0.18556 (6.76443) Comm time (%) = 0.321706 (11.7275) Outpt time (%) = 0.00110888 (0.0404235) Other time (%) = 0.0806725 (2.94085) Nlocal: 4000 ave 4026 max 3981 min Histogram: 1 1 0 2 1 2 0 0 0 1 Nghost: 5840.62 ave 5860 max 5815 min Histogram: 1 0 0 0 3 0 2 0 1 1 Neighs: 151237 ave 152083 max 150648 min Histogram: 2 1 0 0 3 1 0 0 0 1 Total # of neighbors = 1209894 Ave neighs/atom = 37.8092 Neighbor list builds = 13 Dangerous builds = 0