LAMMPS (10 Jan 2012) # Pure Cu crystal, structure created by LAMMPS, qeq off units metal atom_style charge dimension 3 boundary p p p lattice fcc 3.615 Lattice spacing in x,y,z = 3.615 3.615 3.615 region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 256 atoms mass 1 63.54 pair_style comb pair_coeff * * ffield.comb Cu neighbor 0.5 bin neigh_modify every 1 delay 1 check yes #dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz #dump_modify 1 append yes element Cu fix 1 all nve timestep 0.00020 thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz thermo_modify norm yes velocity all create 10.1 2398378 thermo 1 run 10 Memory usage per processor = 384.277 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -8.502354 -8.5036544 -8.5036544 0 -870253.95 3023.4645 14.46 14.46 14.46 0 1 10.099586 -8.502354 -8.5036544 -8.5036544 0 -870253.93 3023.4645 14.46 14.46 14.46 0 2 10.098343 -8.502354 -8.5036542 -8.5036542 0 -870253.88 3023.4645 14.46 14.46 14.46 0 3 10.096272 -8.502354 -8.5036539 -8.5036539 0 -870253.79 3023.4645 14.46 14.46 14.46 0 4 10.093374 -8.502354 -8.5036536 -8.5036536 0 -870253.67 3023.4645 14.46 14.46 14.46 0 5 10.089648 -8.502354 -8.5036531 -8.5036531 0 -870253.51 3023.4645 14.46 14.46 14.46 0 6 10.085096 -8.502354 -8.5036525 -8.5036525 0 -870253.31 3023.4645 14.46 14.46 14.46 0 7 10.079718 -8.502354 -8.5036518 -8.5036518 0 -870253.08 3023.4645 14.46 14.46 14.46 0 8 10.073516 -8.502354 -8.503651 -8.503651 0 -870252.82 3023.4645 14.46 14.46 14.46 0 9 10.06649 -8.502354 -8.5036501 -8.5036501 0 -870252.52 3023.4645 14.46 14.46 14.46 0 10 10.058642 -8.502354 -8.5036491 -8.5036491 0 -870252.18 3023.4645 14.46 14.46 14.46 0 Loop time of 0.174859 on 1 procs for 10 steps with 256 atoms Pair time (%) = 0.174268 (99.6621) Neigh time (%) = 0 (0) Comm time (%) = 0.000328779 (0.188025) Outpt time (%) = 0.000133038 (0.0760827) Other time (%) = 0.000128984 (0.0737648) Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172544 ave 172544 max 172544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172544 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0