# Input file for calculating properties of single crystal aluminum # ------------------------ INITIALIZATION ---------------------------- units metal dimension 3 boundary p p p atom_style atomic # ----------------------- ATOM DEFINITION ---------------------------- lattice fcc 4.05 region whole block 0 10 0 10 0 10 create_box 1 whole lattice fcc 4.05 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 create_atoms 1 region whole # ------------------------ FORCE FIELDS ------------------------------ pair_style eam/alloy pair_coeff * * Al99.eam.alloy Al # ------------------------- SETTINGS --------------------------------- variable vol_cm3 equal vol*1.0e-24 # Set thermo output thermo 100 thermo_style custom step temp lx v_vol_cm3 press pe enthalpy ###################################### # EQUILIBRATION reset_timestep 0 timestep 0.001 velocity all create 300 12345 mom yes rot no fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 # Run for 20 picosecond (assuming 1 fs timestep) to equilibrate run 1000 #20000 #Run for 10 picosecond to collect data run 1000 print "All done"