# Si fcc phase units metal boundary p p p atom_style atomic lattice fcc 3.98 region box block 0 5 0 5 0 5 create_box 1 box create_atoms 1 box pair_style meam/spline pair_coeff * * Si_1.meam.spline Si mass * 28.085 velocity all create 500.0 44226611 fix 1 all nvt temp 500.0 500.0 1.0 thermo 50 run 500