# Initialization units metal boundary p p p atom_style atomic variable x index 3.175 3.176 3.177 3.178 3.179 3.180 3.181 3.182 lattice hcp $x region box block 0 6 0 6 0 6 create_box 1 box create_atoms 1 box mass 1 24.305 pair_style eam/fs pair_coeff * * Mg.eam.fs Mg neighbor 1.0 bin neigh_modify every 1 delay 5 check yes variable P equal pe/864 variable r equal 864/($x*6)^3 timestep 0.005 thermo 10 min_style sd minimize 1.0e-12 1.0e-12 1000 1000 compute 3 all pe/atom compute 4 all pe/atom compute 5 all coord/atom 3.0 dump 1 all custom 1 dump.atom id xs ys zs c_3 c_4 c_5 print "@@@@ (lattice parameter, rho, energy per atom): $x $r $P" clear next x jump npt.test