# ---------- Setup Variables --------------------- variable etol equal 1.0e-25 variable ftol equal 1.0e-25 variable maxiter equal 5000 variable maxeval equal 10000 # ---------- Initialize Simulation --------------------- clear units metal dimension 3 boundary p f p atom_style atomic read_data "data_file" # ---------- Define Interatomic Potential --------------------- pair_style eam/alloy pair_coeff * * Al99.eam.alloy Al Al neighbor 2.0 bin neigh_modify delay 10 check yes compute csym all centro/atom fcc compute eng all pe/atom compute eatoms all reduce sum c_eng # ---------- Run Minimization --------------------- write_data "dump.before_minimization" reset_timestep 0 thermo 10 thermo_style custom step pe lx ly lz xy xz yz xlo xhi ylo yhi zlo zhi press pxx pyy pzz thermo_modify lost ignore min_style cg minimize ${etol} ${ftol} ${maxiter} ${maxeval} write_data "dump.after_minimization" print "End of Simulation"