# My run units real atom_style full pair_style lj/class2/coul/long 10.0 bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 kspace_style pppm 0.0001 read_data Polyoxymethylene.lammps05 neighbor 2.0 bin neigh_modify delay 5 timestep 1.0 thermo_style multi thermo 100 minimize 1e-25 1e-25 50000 1000000 #compute csym all centro/atom fcc #compute peratom all pe/atom dump 1 all xyz 1000 file.xyz run 3000