boundary p p p units lj atom_style sphere atom_modify sort 0 5. map array read_data rigid_body.dat velocity all create 0.2 53252 mom yes rot yes ################################ ###########POTENTIAL############ ################################ pair_style lj/cut $(2^(1/6)) pair_coeff * * 1 1 pair_modify shift yes variable vcmx equal vcm(all,x) variable vcmy equal vcm(all,y) variable vcmz equal vcm(all,z) thermo_style custom step time press temp cpuremain ndanger lx ly lz v_vcmx v_vcmy v_vcmz thermo 1000 fix dt all dt/reset 1 0.0 0.01 0.005 timestep 0.01 dump dump all custom 1000 dump.lammpstrj id element xu yu zu radius diameter dump_modify dump element A format float %6.3f sort id neigh_modify every 1 check yes delay 0 comm_modify cutoff 8. fix rigid all npt/sphere temp 1.0 1.0 1.0 iso 1.0 1.0 1.0 run 10000