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)

Spectral Ewald Acceleration of Stokesian Dynamics for polydisperse suspensions

In this work we develop the Spectral Ewald Accelerated Stokesian Dynamics (SEASD), a novel computational method for dynamic simulations of polydisperse colloidal suspensions with full hydrodynamic interactions. SEASD is based on the framework of Stokesian Dynamics (SD) with extension to compressible solvents, and uses the Spectral Ewald (SE) method [Lindbo & Tornberg, J. Comput. Phys. 229 (2010) 8994] for the wave-space mobility computation. To meet the performance requirement of dynamic simulations, we use Graphic Processing Units (GPU) to evaluate the suspension mobility, and achieve an order of magnitude speedup compared to a CPU implementation. For further speedup, we develop a novel far-field block-diagonal preconditioner to reduce the far-field evaluations in the iterative solver, and SEASD-nf, a polydisperse extension of the mean-field Brownian approximation of Banchio & Brady [J. Chem. Phys. 118 (2003) 10323]. We extensively discuss implementation and parameter selection strategies in SEASD, and demonstrate the spectral accuracy in the mobility evaluation and the overall $\mathcal{O}(N\log N)$ computation scaling. We present three computational examples to further validate SEASD and SEASD-nf in monodisperse and bidisperse suspensions: the short-time transport properties, the equilibrium osmotic pressure and viscoelastic moduli, and the steady shear Brownian rheology. Our validation results show that the agreement between SEASD and SEASD-nf is satisfactory over a wide range of parameters, and also provide significant insight into the dynamics of polydisperse colloidal suspensions.Comment: 39 pages, 21 figure

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing accuracy. Advances in real space methods include techniques for accurate computation of band gaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods including GW and density functional based techniques. To provide an improved foundation for these calculations we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK

Achieving High Speed CFD simulations: Optimization, Parallelization, and FPGA Acceleration for the unstructured DLR TAU Code

Today, large scale parallel simulations are fundamental tools to handle complex problems. The number of processors in current computation platforms has been recently increased and therefore it is necessary to optimize the application performance and to enhance the scalability of massively-parallel systems. In addition, new heterogeneous architectures, combining conventional processors with specific hardware, like FPGAs, to accelerate the most time consuming functions are considered as a strong alternative to boost the performance. In this paper, the performance of the DLR TAU code is analyzed and optimized. The improvement of the code efficiency is addressed through three key activities: Optimization, parallelization and hardware acceleration. At first, a profiling analysis of the most time-consuming processes of the Reynolds Averaged Navier Stokes flow solver on a three-dimensional unstructured mesh is performed. Then, a study of the code scalability with new partitioning algorithms are tested to show the most suitable partitioning algorithms for the selected applications. Finally, a feasibility study on the application of FPGAs and GPUs for the hardware acceleration of CFD simulations is presented

Pushing the Limits of 3D Color Printing: Error Diffusion with Translucent Materials

Accurate color reproduction is important in many applications of 3D printing, from design prototypes to 3D color copies or portraits. Although full color is available via other technologies, multi-jet printers have greater potential for graphical 3D printing, in terms of reproducing complex appearance properties. However, to date these printers cannot produce full color, and doing so poses substantial technical challenges, from the shear amount of data to the translucency of the available color materials. In this paper, we propose an error diffusion halftoning approach to achieve full color with multi-jet printers, which operates on multiple isosurfaces or layers within the object. We propose a novel traversal algorithm for voxel surfaces, which allows the transfer of existing error diffusion algorithms from 2D printing. The resulting prints faithfully reproduce colors, color gradients and fine-scale details.Comment: 15 pages, 14 figures; includes supplemental figure

Finding faint HI structure in and around galaxies: scraping the barrel

Soon to be operational HI survey instruments such as APERTIF and ASKAP will produce large datasets. These surveys will provide information about the HI in and around hundreds of galaxies with a typical signal-to-noise ratio of $\sim$ 10 in the inner regions and $\sim$ 1 in the outer regions. In addition, such surveys will make it possible to probe faint HI structures, typically located in the vicinity of galaxies, such as extra-planar-gas, tails and filaments. These structures are crucial for understanding galaxy evolution, particularly when they are studied in relation to the local environment. Our aim is to find optimized kernels for the discovery of faint and morphologically complex HI structures. Therefore, using HI data from a variety of galaxies, we explore state-of-the-art filtering algorithms. We show that the intensity-driven gradient filter, due to its adaptive characteristics, is the optimal choice. In fact, this filter requires only minimal tuning of the input parameters to enhance the signal-to-noise ratio of faint components. In addition, it does not degrade the resolution of the high signal-to-noise component of a source. The filtering process must be fast and be embedded in an interactive visualization tool in order to support fast inspection of a large number of sources. To achieve such interactive exploration, we implemented a multi-core CPU (OpenMP) and a GPU (OpenGL) version of this filter in a 3D visualization environment ($\tt{SlicerAstro}$).Comment: 17 pages, 9 figures, 4 tables. Astronomy and Computing, accepte