LAMMPS (10 Jan 2012) # bulk Cu lattice variable x index 1 variable y index 1 variable z index 1 variable xx equal 20*$x variable xx equal 20*1 variable yy equal 20*$y variable yy equal 20*1 variable zz equal 20*$z variable zz equal 20*1 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 ${xx} 0 ${yy} 0 ${zz} region box block 0 20 0 ${yy} 0 ${zz} region box block 0 20 0 20 0 ${zz} 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 every 1 delay 5 check yes fix 1 all nve timestep 0.005 thermo 50 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 50 781.69049 -109873.35 0 -106640.13 52273.088 100 801.832 -109957.3 0 -106640.77 51322.821 Loop time of 1.58434 on 4 procs for 100 steps with 32000 atoms Pair time (%) = 1.37178 (86.5835) Neigh time (%) = 0.151559 (9.56606) Comm time (%) = 0.0399128 (2.5192) Outpt time (%) = 0.000169277 (0.0106844) Other time (%) = 0.0209216 (1.32052) 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