units metal atom_style charge boundary p p p lattice custom 5.41 basis 0 0 0 basis 0.5 0.5 0.0 basis 0.5 0.0 0.5 basis 0.0 0.5 0.5 basis 0.25 0.25 0.25 basis 0.75 0.25 0.25 & basis 0.75 0.75 0.25 basis 0.25 0.75 0.25 basis 0.25 0.25 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.75 basis 0.25 0.75 0.75 region mybox block 0 3 0 3 0 3 create_box 2 mybox create_atoms 1 box basis 1 2 basis 2 2 basis 3 2 basis 4 2 mass 1 15.994 mass 2 140.12 group oxygen type 1 group ce type 2 set group ce charge 4 set group oxygen charge -2 neighbor 2.0 bin neigh_modify delay 0 every 20 check no kspace_style ewald 1e-8 pair_style hybrid/overlay morse 8.0 coul/long 8.0 buck 8.0 pair_coeff * * coul/long pair_coeff 1 1 morse 0.77109 1.9684 1.99458 pair_coeff 1 2 buck 946.4064 0.4048 0.000 velocity all create 20 87287 dist gaussian thermo 10 thermo_style custom step temp lx ly lz pxx pyy pzz etotal vol thermo_modify format float %16.12g timestep 0.001 fix 1 all npt temp 20 20 0.05 aniso 0.0 0.0 1.0 drag 1.0 run 1000 unfix 1 fix 1 all nvt temp 20 20 0.05 drag 1.0 variable etotal equal etotal fix 2 all ave/time 1 5000 10000 v_etotal file ave.txt run 10000