#---- Initialization-- units metal boundary p p p newton on atom_style atomic dimension 3 #--- defining graphene-- read_data data.txt pair_style airebo 2.5 1 0 pair_coeff * * CH.airebo C NULL neighbor 2.0 bin neigh_modify delay 3 #simulation velocity all create 100.0 1 dist gaussian fix 1 all nve thermo 200 timestep 0.001 dump Graphene all xyz 100 Graphene.xyz dump myDump all atom 100000 dump.atom restart 100000 gr.restart run 100000