# initialization ### units real atom_style full dimension 3 read_data mix.data mass 3 58.6 # system settings and parameters # lattice fcc 3.52 region upper block -18.164244 20.799757 -7.43611 7.487889 8.933105 12.933105 units box lattice fcc 3.52 region lower block -18.164244 20.799757 -7.43611 7.487889 -8.817894 -12.817894 units box region whole union 2 upper lower create_box 2 whole lattice fcc 3.52 create_atoms 3 region upper lattice fcc 3.52 create_atoms 3 region lower # ------------------------ FORCE FIELDS ----------------------- pair_style reax pair_coeff * * ffield.reax 2 3 9 neighbor 2.0 bin neigh_modify delay 10 check yes fix       1 whole npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 timestep     0.001 thermo       10 thermo_style custom step etotal ke pe temp press vol dump    mydump1 all xyz 50 dump_LJ.xyz run        1000 ###____________________### ### run the simulation ### ###____________________### run 100 ###__________________### ### end of simulation### ###__________________###