units metal atom_style atomic boundary f f f box tilt large read_data {datafile} pair_style kim LAMMPSvirial {modelname} pair_coeff * * {symbol} dump dumpid all custom 1 {dumpfile} id type x y z fx fy fz dump_modify dumpid sort id format "%d %d %16.7f %16.7f %16.7f %16.7f %16.7f %16.7f" thermo_style custom pe minimize 0.000001 0.000001 2000 100000