#simulation of liquid aluminum using COMB3 units metal atom_style charge dimension 3 boundary p p p read_data data.small_corundum variable comx equal vcm(all,x) variable comy equal vcm(all,y) variable comz equal vcm(all,z) pair_style comb3 polar_off pair_coeff * * ffield.comb3 O Al neighbor 2.0 bin neigh_modify every 10 delay 0 check no timestep 0.0001 velocity all zero linear velocity all zero angular fix 1 all qeq/comb 2.0 0.5 verlet appq 0.0 thermo_style custom time temp pe ke etotal f_1 v_comx v_comy v_comz thermo 500 dump coords all custom 500 corundum.lammpstrj id type q x y z dump_modify coords sort id velocity all create 1043.0 42128 dist gaussian rot yes mom yes fix 2 all nve run 50000000