newton off package gpu force/neigh 0 0 1 variable x index 1 variable y index 1 variable z index 1 variable xx equal 10*$x variable yy equal 10*$y variable zz equal 10*$z units metal atom_style atomic lattice fcc 3.615 region box block 0 ${xx} 0 ${yy} 0 ${zz} create_box 1 box create_atoms 1 box pair_style eam/gpu pair_coeff 1 1 Cu_u3.eam velocity all create 1600.0 376847 loop geom neighbor 1.0 bin neigh_modify every 1 delay 5 check yes #fix 1 all nve fix 1 all npt temp 1600 1600 1.0 iso 0.0 0.0 0.5 timestep 0.005 thermo 100 compute 1 all stress/atom run 100 run 1000