Increasing the efficiency of the TOUGH code for running large-scale problems in nuclear waste isolation

The TOUGH code developed at Lawrence Berkeley Laboratory (LBL) is being extensively used to numerically simulate the thermal and hydrologic environment around nuclear waste packages in the unsaturated zone for the Yucca Mountain Project. At the Lawrence Livermore National Laboratory (LLNL) we have rewritten approximately 80 percent of the TOUGH code to increase its speed and incorporate new options. The geometry of many requires large numbers of computational elements in order to realistically model detailed physical phenomena, and, as a result, large amounts of computer time are needed. In order to increase the speed of the code we have incorporated fast linear equation solvers, vectorization of substantial portions of code, improved automatic time stepping, and implementation of table look-up for the steam table properties. These enhancements have increased the speed of the code for typical problems by a factor of 20 on the Cray 2 computer. In addition to the increase in computational efficiency we have added several options: vapor pressure lowering; equivalent continuum treatment of fractures; energy and material volumetric, mass and flux accounting; and Stefan-Boltzmann radiative heat transfer. 5 refs