newton off package gpu force 0 0 1 units real atom_style atomic boundary p p p lattice fcc 4.8 region waterbox block 0 8 0 8 0 8 create_box 1 waterbox create_atoms 1 region waterbox pair_style sw/gpu pair_coeff * * mW.sw mW mass 1 18.015 #g/mol group mW type 1 neighbor 1.0 bin #Angstroms neigh_modify every 1 delay 2 check yes fix 1 all nve # fix 1 all npt temp 300.0 300.0 1000.0 iso 0.0 0.0 10000.0 velocity all create 300.0 2323 dist gaussian #Kelvin velocity all zero linear timestep 10 #femtoseconds thermo 10 compute 1 all pe/atom compute 2 all stress/atom run 100