dimension 3 boundary p p p atom_style atomic units metal read_data run_atomic.data mass 1 12 mass 2 1 group C type 1 group H type 2 neighbor 0.5 bin neigh_modify delay 1 pair_style airebo 3 1 1 pair_coeff * * CH.airebo C H velocity all create 1400 761341 fix 1 all nvt 1400 1400 0.02 drag 0.5 thermo 100 dump 1 all atom 100 result.lammpstrj timestep 0.001 run 100000