units metal atom_style atomic boundary p p p variable latc equal 2.87 lattice bcc ${latc} variable xmax equal 10.0 variable xmin equal -10.0 variable ymax equal 10.0 variable ymin equal -10.0 variable zmax equal 10.0 variable zmin equal -10.0 region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} & units lattice create_box 1 sim_box region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} & units lattice create_atoms 1 region atom_box mass 1 55.845 pair_style eam/fs pair_coeff * * FeVoter-ChenRecheck.fs Fe neighbor 2.0 bin neigh_modify every 5 delay 0 check yes fix 1 all nve fix twotemp all ttm 342785 1.2470e-5 0.087614 & 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0 compute pe all pe/atom compute ke all ke/atom timestep 0.0001 thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" run 1000