kim init EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 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 ${_u_distance} & remap mass * 1.0 # Mass unimportant since we're not doing time integration atom_modify sort 0 0 kim interactions Cu # Use nsq neighlist method instead of binning since this is a small system variable neigh_skin equal 2.0*${_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 log output/isolated_atom_energy.lammps.log run 0 print "Isolated atom energy: ${pe_metal} eV"