#info all out log units metal atom_style atomic boundary p p p atom_modify map hash boundary p p p read_data latte_cell_0.data mass 1 1.00 mass 2 14.00 mass 3 15.999 # potential settings pair_style zero 5.7 pair_coeff * * compute pace all pace coupling_coefficients.yace 1 0 thermo 1 thermo_style custom step temp c_pace[1][183] run 0