# Generate tip units metal dimension 3 boundary p p p atom_style atomic variable xm equal 10 variable ym equal 10 variable zm equal 5 lattice diamond 5.481 # Si-Si region recbox block 0.0 ${xm} 0.0 ${ym} 0.0 ${zm} create_box 1 recbox create_atoms 1 region recbox units box mass * 28.0855 pair_style tersoff shift 0.05 pair_coeff * * Si.tersoff Si thermo_style custom step cpu etotal pe ke temp thermo 100 thermo_modify flush yes norm no lost warn thermo_modify line one format float %20.15g #### Simulation settings #### timestep 0.001 velocity all create 300.0 12345 loop geom fix thermostat all nve ############# Output ############### thermo 100 thermo_style custom step etotal pe ke temp thermo_modify lost warn ###### Run molecular dynamics ###### run 1000