Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin

DPP-PMRF: Rethinking Optimization for a Probabilistic Graphical Model Using Data-Parallel Primitives

We present a new parallel algorithm for probabilistic graphical model optimization. The algorithm relies on data-parallel primitives (DPPs), which provide portable performance over hardware architecture. We evaluate results on CPUs and GPUs for an image segmentation problem. Compared to a serial baseline, we observe runtime speedups of up to 13X (CPU) and 44X (GPU). We also compare our performance to a reference, OpenMP-based algorithm, and find speedups of up to 7X (CPU).Comment: LDAV 2018, October 201

Preparing sparse solvers for exascale computing.

Sparse solvers provide essential functionality for a wide variety of scientific applications. Highly parallel sparse solvers are essential for continuing advances in high-fidelity, multi-physics and multi-scale simulations, especially as we target exascale platforms. This paper describes the challenges, strategies and progress of the US Department of Energy Exascale Computing project towards providing sparse solvers for exascale computing platforms. We address the demands of systems with thousands of high-performance node devices where exposing concurrency, hiding latency and creating alternative algorithms become essential. The efforts described here are works in progress, highlighting current success and upcoming challenges. This article is part of a discussion meeting issue 'Numerical algorithms for high-performance computational science'

Towards a portable and future-proof particle-in-cell plasma physics code

We present the first reported OpenCL implementation of EPOCH3D, an extensible particle-in-cell plasma physics code developed at the University of Warwick. We document the challenges and successes of this porting effort, and compare the performance of our implementation executing on a wide variety of hardware from multiple vendors. The focus of our work is on understanding the suitability of existing algorithms for future accelerator-based architectures, and identifying the changes necessary to achieve performance portability for particle-in-cell plasma physics codes. We achieve good levels of performance with limited changes to the algorithmic behaviour of the code. However, our results suggest that a fundamental change to EPOCH3D’s current accumulation step (and its dependency on atomic operations) is necessary in order to fully utilise the massive levels of parallelism supported by emerging parallel architectures