PyFR: An Open Source Framework for Solving Advection-Diffusion Type Problems on Streaming Architectures using the Flux Reconstruction Approach

High-order numerical methods for unstructured grids combine the superior accuracy of high-order spectral or finite difference methods with the geometric flexibility of low-order finite volume or finite element schemes. The Flux Reconstruction (FR) approach unifies various high-order schemes for unstructured grids within a single framework. Additionally, the FR approach exhibits a significant degree of element locality, and is thus able to run efficiently on modern streaming architectures, such as Graphical Processing Units (GPUs). The aforementioned properties of FR mean it offers a promising route to performing affordable, and hence industrially relevant, scale-resolving simulations of hitherto intractable unsteady flows within the vicinity of real-world engineering geometries. In this paper we present PyFR, an open-source Python based framework for solving advection-diffusion type problems on streaming architectures using the FR approach. The framework is designed to solve a range of governing systems on mixed unstructured grids containing various element types. It is also designed to target a range of hardware platforms via use of an in-built domain specific language based on the Mako templating engine. The current release of PyFR is able to solve the compressible Euler and Navier-Stokes equations on grids of quadrilateral and triangular elements in two dimensions, and hexahedral elements in three dimensions, targeting clusters of CPUs, and NVIDIA GPUs. Results are presented for various benchmark flow problems, single-node performance is discussed, and scalability of the code is demonstrated on up to 104 NVIDIA M2090 GPUs. The software is freely available under a 3-Clause New Style BSD license (see www.pyfr.org)

Positivity-preserving entropy filtering for the ideal magnetohydrodynamics equations

In this work, we present a positivity-preserving adaptive filtering approach for discontinuous spectral element approximations of the ideal magnetohydrodynamics equations. This approach combines the entropy filtering method (Dzanic and Witherden, J. Comput. Phys., 468, 2022) for shock capturing in gas dynamics along with the eight-wave method for enforcing a divergence-free magnetic field. Due to the inclusion of non-conservative source terms, an operator-splitting approach is introduced to ensure that the positivity and entropy constraints remain satisfied by the discrete solution. Furthermore, a computationally efficient algorithm for solving the optimization process for this nonlinear filtering approach is presented. The resulting scheme can robustly resolve strong discontinuities on general unstructured grids without tunable parameters while recovering high-order accuracy for smooth solutions. The efficacy of the scheme is shown in numerical experiments on various problems including extremely magnetized blast waves and three-dimensional magnetohydrodynamic instabilities.Comment: 24 pages, 17 figure

A positivity-preserving and conservative high-order flux reconstruction method for the polyatomic Boltzmann--BGK equation

In this work, we present a positivity-preserving high-order flux reconstruction method for the polyatomic Boltzmann--BGK equation augmented with a discrete velocity model that ensures the scheme is discretely conservative. Through modeling the internal degrees of freedom, the approach is further extended to polyatomic molecules and can encompass arbitrary constitutive laws. The approach is validated on a series of large-scale complex numerical experiments, ranging from shock-dominated flows computed on unstructured grids to direct numerical simulation of three-dimensional compressible turbulent flows, the latter of which is the first instance of such a flow computed by directly solving the Boltzmann equation. The results show the ability of the scheme to directly resolve shock structures without any ad hoc numerical shock capturing method and correctly approximate turbulent flow phenomena in a consistent manner with the hydrodynamic equations.Comment: 31 pages, 20 figure

Foundations of space-time finite element methods: polytopes, interpolation, and integration

The main purpose of this article is to facilitate the implementation of space-time finite element methods in four-dimensional space. In order to develop a finite element method in this setting, it is necessary to create a numerical foundation, or equivalently a numerical infrastructure. This foundation should include a collection of suitable elements (usually hypercubes, simplices, or closely related polytopes), numerical interpolation procedures (usually orthonormal polynomial bases), and numerical integration procedures (usually quadrature rules). It is well known that each of these areas has yet to be fully explored, and in the present article, we attempt to directly address this issue. We begin by developing a concrete, sequential procedure for constructing generic four-dimensional elements (4-polytopes). Thereafter, we review the key numerical properties of several canonical elements: the tesseract, tetrahedral prism, and pentatope. Here, we provide explicit expressions for orthonormal polynomial bases on these elements. Next, we construct fully symmetric quadrature rules with positive weights that are capable of exactly integrating high-degree polynomials, e.g. up to degree 17 on the tesseract. Finally, the quadrature rules are successfully tested using a set of canonical numerical experiments on polynomial and transcendental functions.Comment: 34 pages, 18 figure