# Au in lj units units lj atom_style atomic lattice fcc 1.0 region box block 0 10 0 10 0 10 create_box 1 box create_atoms 1 box mass 1 1.0 velocity all create 1.0 12345 pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 neighbor 0.3 bin neigh_modify delay 0 every 20 check no fix 1 all nve #fix 1 all nvt temp 1.0 1.0 0.01 #fix 1 all nph iso 1.0 1.0 0.1 #fix 1 all npt temp 1.0 1.0 0.01 iso 1.0 1.0 0.1 timestep 0.005 thermo 1 run 10