LAMMPS (3 Sep 2010) # 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 2 by 2 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 = 2.02958 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0 2 10.098553 -3.5063151 -3.5076153 -3.5076153 0 27.565957 3023.4645 14.46 14.46 14.46 0 3 10.096744 -3.5063151 -3.5076151 -3.5076151 0 27.653322 3023.4645 14.46 14.46 14.46 0 4 10.094212 -3.5063151 -3.5076148 -3.5076148 0 27.775611 3023.4645 14.46 14.46 14.46 0 5 10.090958 -3.5063151 -3.5076144 -3.5076144 0 27.932801 3023.4645 14.46 14.46 14.46 0 6 10.086981 -3.5063151 -3.5076139 -3.5076139 0 28.124863 3023.4645 14.46 14.46 14.46 0 7 10.082283 -3.5063151 -3.5076132 -3.5076132 0 28.351761 3023.4645 14.46 14.46 14.46 0 8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0 9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0 10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0 Loop time of 0.203218 on 4 procs for 10 steps with 256 atoms Pair time (%) = 0.197568 (97.2197) Neigh time (%) = 0 (0) Comm time (%) = 0.00359905 (1.77103) Outpt time (%) = 0.00184023 (0.905546) Other time (%) = 0.000210822 (0.103742) Nlocal: 64 ave 64 max 64 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 43136 ave 43136 max 43136 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172544 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0