# Au in real units units real atom_style atomic lattice fcc 4.08 region box block 0 10 0 10 0 10 create_box 1 box create_atoms 1 box mass 1 196.97 velocity all create 300.0 12345 pair_style lj/cut 6.425598 pair_coeff 1 1 0.5961573 2.570239 neighbor 0.7710717 bin neigh_modify delay 0 every 20 check no fix 1 all nve #fix 1 all nvt temp 300.0 300.0 22.83460 #fix 1 all nph iso 2409.291599 2409.291599 228.3460 #fix 1 all npt temp 300.0 300.0 22.83460 & # iso 2409.291599 2409.291599 228.3460 timestep 11.417302579 thermo 1 thermo_modify norm yes run 10