units metal lattice bcc 3.1656 region simbox block 0 10 0 10 0 10 create_box 2 simbox create_atoms 1 region simbox pair_style eam/fs pair_coeff * * path/to/my_potential.eam.fs A1 A2 mass 1 58.2 # These are made-up numbers mass 2 28.3 velocity all create 1200.0 7474848 dist gaussian fix 1 all nve fix 2 all dt/reset 1 1E-5 1E-3 0.01 units box fix 4 all ave/histo 10 5 100 0.5 1.5 50 f_2 file temp.histo ave running thermo_style custom step dt temp press etotal f_4[1][1] thermo 100