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In this report we document performance test results on a SUNDIALS-based multiphysics demonstration application. We aim to assess the large-scale parallel performance of new capabilities that have been added to the SUNDIALS suite of time integrators and nonlinear solvers in recent years under funding from both the Exascale Computing Project (ECP) and the Scientific Discovery through Advanced Scientific (SciDAC) program, specifically: (a) SUNDIALS' new MPIManyVector module, that allows extreme flexibility in how a solution "vector" is staged on computational resources, (b) ARKode's new multirate integration module, MRIStep, allowing high-order accurate calculations that subcycle "fast" processes within "slow" ones, (c) SUNDIALS' new flexible linear solver interfaces, that allow streamlined specification of problem-specific linear solvers, and (d) SUNDIALS' new N_Vector additions of "fused" vector operations (to increase arithmetic intensity) and separation of reduction operations into "local" and "global" versions (to reduce latency by combining multiple reductions into a single MPI_Allreduce call). We anticipate that subsequent reports will extend this work to investigate a variety of other new features, including SUNDIALS' generic SUNNonlinearSolver interface and accelerator-enabled N_Vector modules, and upcoming MRIStep extensions to support custom "fast" integrators (that leverage problem structure) and IMEX integration of the "slow" time scale (to add diffusion).

An a posteriori error formula is described when a statistical measurement of the solution to a hyperbolic conservation law in 1D is estimated by finite volume approximations. This is accomplished using adjoint error estimation. In contrast to previously studied methods, the adjoint problem is divorced from the finite volume method used to approximate the forward solution variables. An exact error formula and computable error estimate are derived based on an abstractly defined approximation of the adjoint solution. This framework allows the error to be computed to an arbitrary accuracy given a sufficiently well resolved approximation of the adjoint solution. The accuracy of the computable error estimate provably satisfies an a priori error bound for sufficiently smooth solutions of the forward and adjoint problems. The theory does not currently account for discontinuities. Computational examples are provided that show support of the theory for smooth solutions. The application to problems with discontinuities is also investigated computationally.