units metal atom_style atomic timestep 0.002 dimension 3 boundary p p p read_data FeNi_50.dat group Ni type 1 group Fe type 2 pair_style eam/alloy pair_coeff * * 2011_FeNiCr.eam.alloy Ni Fe ## The unit of 1.0 is angstrom. I set no delay in neighbor list check! neighbor 1.0 bin neigh_modify every 1 delay 0 check yes variable SEED equal 111 variable T1 equal 300.0 velocity all create ${T1} ${SEED} mom yes dist gaussian loop all print "The random seed for initial Gaussian velocity distribution is ${SEED}" dump atompos all custom 100000 dump.pos.*.dat id type x y z fix nvt_thermostat all nvt temp ${T1} ${T1} 0.01 drag 0.0 fix MC_Swap all atom/swap 5 1 ${SEED} ${T1} ke no types 1 2 thermo_style custom step temp press pe ke pxx pyy pzz pxy pyz pxz lx ly lz thermo_modify flush yes thermo 400 run 400000 unfix nvt_thermostat unfix MC_Swap min_style cg minimize 1.0e-10 1.0e-4 5000 500000 write_data FeNi_MC.dat