units metal atom_style hybrid charge bond boundary f f f pair_style coul/cut 100 read_data data_file.txt bond_style zero bond_coeff * 20 pair_coeff 1 1 100 fix 1 all nve fix 2 all shake 0.0001 20 10 b 1 reset_timestep 0 timestep 0.005 thermo_style custom step time atoms temp pe ke #etotal evdwl ecoul elong spcpu cpu thermo 100 dump disp2 all custom 100 output/kin*.xyz x y z thermo_modify lost ignore run 50000