units real atom_style charge atom_modify map array atom_modify sort 0 0.0 read_data data.diamond neighbor 1.0 bin neigh_modify delay 0 every 5 check no fix 1 all nve fix 2 all external pf/callback 1 1 fix_modify 2 energy yes thermo_style custom step temp etotal ke pe lx ly lz pxx pyy pzz press thermo 1 timestep 0.5