# The units we assume we'll use. The kim-lammps-preprocessor may swap this line out if # running against a Simulator Model whose units are not 'metal' units metal # Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_force equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic boundary f f f variable boxextent equal 25.0 region box block -${boxextent} ${boxextent} & -${boxextent} ${boxextent} & -${boxextent} ${boxextent} create_box 1 box create_atoms 1 single 0.0 0.0 0.0 change_box all x scale ${_u_distance} & y scale ${_u_distance} & z scale ${_u_distance} & remap mass 1 87.62*${_u_mass} atom_modify sort 0 0 pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_003 pair_coeff * * Sr # Use nsq neighlist method instead of binning since this is a small system variable neigh_skin equal 2.0*${_u_distance} neighbor ${neigh_skin} nsq # Variables used to rescale the positions and forces so that the quantities in the # dumpfile are in the original metal units (angstrom and eV/angstrom) even if we're # running with a Simulator Model that uses different units variable pe_metal equal "c_thermo_pe/v__u_energy" thermo_style custom v_pe_metal run 0 print "Isolated atom energy: ${pe_metal} eV"