Michael Bader

Michael Dumbser, Francesco Fambri, Maurizio Tavelli et al.

In this paper we discuss a new and very efficient implementation of high order accurate ADER discontinuous Galerkin (ADER-DG) finite element schemes on modern massively parallel supercomputers. The numerical methods apply to a very broad class of nonlinear systems of hyperbolic partial differential equations. ADER-DG schemes are by construction communication avoiding and cache blocking and are furthermore very well-suited for vectorization, so that they appear to be a good candidate for the future generation of exascale supercomputers. We introduce the numerical algorithm and show some applications to a set of hyperbolic equations with increasing level of complexity, ranging from the compressible Euler equations over the equations of linear elasticity and the unified Godunov-Peshkov-Romenski (GPR) model of continuum mechanics to general relativistic magnetohydrodynamics (GRMHD) and the Einstein field equations of general relativity. We present strong scaling results of the new ADER-DG schemes up to 180,000 CPU cores. To our knowledge, these are the largest runs ever carried out with high order ADER-DG schemes for nonlinear hyperbolic PDE systems. We also provide a detailed performance comparison with traditional Runge-Kutta DG schemes.

Maurizio Tavelli, Michael Dumbser, Dominic Etienne Charrier et al.

In most classical approaches of computational geophysics for seismic wave propagation problems, complex surface topography is either accounted for by boundary-fitted unstructured meshes, or, where possible, by mapping the complex computational domain from physical space to a topologically simple domain in a reference coordinate system. In this paper we propose a completely different strategy. We address the problem of geometrically complex free surface boundary conditions with a novel diffuse interface method on adaptive Cartesian meshes that consists in the introduction of a characteristic function $ 0\leqα\leq 1$ which identifies the location of the solid medium and the surrounding air and thus implicitly defines the location of the free surface boundary. Our new approach completely avoids the problem of mesh generation, since all that is needed for the definition of the complex surface topography is to set a scalar color function to unity inside the regions covered by the solid and to zero outside. An analysis of the eigenvalues of the PDE system shows that the complexity of the geometry has no influence on the admissible time step size due to the CFL condition. The model reduces to the classical linear elasticity equations inside the solid medium where the gradients of $α$ are zero, while in the diffuse interface zone at the free surface boundary the governing PDE system becomes nonlinear. We can prove that the solution of the Riemann problem with arbitrary data and a jump in $α$ from unity to zero yields a Godunov-state at the interface that satisfies the free-surface boundary condition exactly. In order to reduce numerical dissipation, we use high order DG finite element schemes on adaptive AMR grids together with a high resolution shock capturing subcell finite volume (FV) limiter in the diffuse interface region.

Philipp Samfass, Tobias Weinzierl, Anne Reinarz et al.

Resilient algorithms in high-performance computing are subject to rigorous non-functional constraints. Resiliency must not increase the runtime, memory footprint or I/O demands too significantly. We propose a task-based soft error detection scheme that relies on error criteria per task outcome. They formalise how ``dubious'' an outcome is, i.e. how likely it contains an error. Our whole simulation is replicated once, forming two teams of MPI ranks that share their task results. Thus, ideally each team handles only around half of the workload. If a task yields large error criteria values, i.e.~is dubious, we compute the task redundantly and compare the outcomes. Whenever they disagree, the task result with a lower error likeliness is accepted. We obtain a self-healing, resilient algorithm which can compensate silent floating-point errors without a significant performance, I/O or memory footprint penalty. Case studies however suggest that a careful, domain-specific tailoring of the error criteria remains essential.

Hartwig Anzt, Felix Bach, Stephan Druskat et al.

Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes an essential research product in itself. Research software must be sustainable in order to understand, replicate, reproduce, and build upon existing research or conduct new research effectively. In other words, software must be available, discoverable, usable, and adaptable to new needs, both now and in the future. Research software therefore requires an environment that supports sustainability. Hence, a change is needed in the way research software development and maintenance are currently motivated, incentivized, funded, structurally and infrastructurally supported, and legally treated. Failing to do so will threaten the quality and validity of research. In this paper, we identify challenges for research software sustainability in Germany and beyond, in terms of motivation, selection, research software engineering personnel, funding, infrastructure, and legal aspects. Besides researchers, we specifically address political and academic decision-makers to increase awareness of the importance and needs of sustainable research software practices. In particular, we recommend strategies and measures to create an environment for sustainable research software, with the ultimate goal to ensure that software-driven research is valid, reproducible and sustainable, and that software is recognized as a first class citizen in research. This paper is the outcome of two workshops run in Germany in 2019, at deRSE19 - the first International Conference of Research Software Engineers in Germany - and a dedicated DFG-supported follow-up workshop in Berlin.

Jean-Matthieu Gallard, Lukas Krenz, Leonhard Rannabauer et al.

The development of a high performance PDE solver requires the combined expertise of interdisciplinary teams with respect to application domain, numerical scheme and low-level optimization. In this paper, we present how the ExaHyPE engine facilitates the collaboration of such teams by isolating three roles: application, algorithms, and optimization expert. We thus support team members in letting them focus on their own area of expertise while integrating their contributions into an HPC production code. Inspired by web application development practices, ExaHyPE relies on two custom code generation modules, the Toolkit and the Kernel Generator, which follow a Model-View-Controller architectural pattern on top of the Jinja2 template engine library. Using Jinja2's templates to abstract the critical components of the engine and generated glue code, we isolate the application development from the engine. The template language also allows us to define and use custom template macros that isolate low-level optimizations from the numerical scheme described in the templates. We present three use cases, each focusing on one of our user roles, showcasing how the design of the code generation modules allows to easily expand the solver schemes to support novel demands from applications, to add optimized algorithmic schemes (with reduced memory footprint, e.g.), or provide improved low-level SIMD vectorization support.