dimension 3 boundary p p p atom_style atomic units metal lattice fcc 2.5 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 region sim_box block 0 10 0 10 0 10 units box create_box 1 sim_box create_atoms 1 region sim_box pair_style lj/cut 10 pair_coeff * * 1 1 mass * 1 thermo 1000 compute voro all voronoi/atom variable voro1 atom c_voro[1] variable voro2 atom c_voro[2] thermo_style custom step pe temp press vol lx ly lz pxx pyy pzz pxy pxz pyz fnorm thermo_modify norm no thermo_modify flush yes change_box all triclinic dump 1 all nc 10 example.nc type x y z vx vy vz v_voro1 v_voro2 fix 1 all nve timestep 0.001 run 10