kim init Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 metal unit_conversion_mode 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 ${_u_distance} & remap variable mass_converted equal 40.078*${_u_mass} mass 1 ${mass_converted} atom_modify sort 0 0 kim interactions Ca # Use nsq neighlist method instead of binning since this is a small system variable neigh_skin equal 2.0*${_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"