units lj atom_style atomic lattice fcc 0.8442 region box block 0 5 0 5 0 5 create_box 1 box create_atoms 1 box mass 1 1.0 velocity all create 1.0 893243 pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 fix 1 all nve fix yref all store/state 0 y compute displace all displace/atom variable xref atom x-c_displace[1] run 0 write_restart myrestart dump dumpid all custom 100 mydump id v_xref f_yref dump_modify dumpid sort id run 100