# ---------------------------- INITIALLIZE ---------------------------- # units metal dimension 3 boundary p p p atom_style atomic # -------------------------- ATOM DEFINITION -------------------------- # lattice fcc 3.52 region sample block 0 10 0 30 0 30 units box create_box 1 sample create_atoms 1 region sample mass 1 58.6934 # ---------------------------- FORCE FIELD --------------------------- # pair_style eam pair_coeff * * Ni_u3.eam # ---------------------- Setting ensemble (NVE) ---------------------- # velocity all create 300.0 383123 loop all fix 1 all nvt temp 300.0 300.0 0.05 thermo 1000 thermo_style custom step temp etotal pe press vol dump GA10K all custom 100 FCC.lammpstrj id type x y z timestep 0.0002 run 10 write_restart FCC.restart write_data FCC.in