LAMMPS (1 Feb 2014) # 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 1 by 1 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 = 15.3727 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 5.93175 on 1 procs for 100 steps with 32000 atoms Pair time (%) = 5.20741 (87.7887) Neigh time (%) = 0.618579 (10.4283) Comm time (%) = 0.0310862 (0.524064) Outpt time (%) = 0.000214815 (0.00362144) Other time (%) = 0.0744634 (1.25533) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19909 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 = 37.7433 Neighbor list builds = 13 Dangerous builds = 0