units metal atom_style atomic boundary p p p atom_style atomic lattice diamond 5.43 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 & origin 0.2 0.2 0.2 region box block 0 6 -3 3 -3 3 create_box 1 box create_atoms 1 box mass 1 28.055 pair_style sw pair_coeff * * Si.sw Si timestep 0.001 thermo 1 thermo_style custom step temp pe press ke thermo_modify format float %16.6f fix nvt all nvt temp 1000.0 1000.0 0.01 dump 1 all atom 100 Dump.atom compute myRDF all rdf 100 fix 1 all ave/time 100 1 100 c_myRDF file tmp1.rdf mode vector run 250000