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

Using Cognitive Computing for Learning Parallel Programming: An IBM Watson Solution

While modern parallel computing systems provide high performance resources, utilizing them to the highest extent requires advanced programming expertise. Programming for parallel computing systems is much more difficult than programming for sequential systems. OpenMP is an extension of C++ programming language that enables to express parallelism using compiler directives. While OpenMP alleviates parallel programming by reducing the lines of code that the programmer needs to write, deciding how and when to use these compiler directives is up to the programmer. Novice programmers may make mistakes that may lead to performance degradation or unexpected program behavior. Cognitive computing has shown impressive results in various domains, such as health or marketing. In this paper, we describe the use of IBM Watson cognitive system for education of novice parallel programmers. Using the dialogue service of the IBM Watson we have developed a solution that assists the programmer in avoiding common OpenMP mistakes. To evaluate our approach we have conducted a survey with a number of novice parallel programmers at the Linnaeus University, and obtained encouraging results with respect to usefulness of our approach

HSTREAM: A directive-based language extension for heterogeneous stream computing

Big data streaming applications require utilization of heterogeneous parallel computing systems, which may comprise multiple multi-core CPUs and many-core accelerating devices such as NVIDIA GPUs and Intel Xeon Phis. Programming such systems require advanced knowledge of several hardware architectures and device-specific programming models, including OpenMP and CUDA. In this paper, we present HSTREAM, a compiler directive-based language extension to support programming stream computing applications for heterogeneous parallel computing systems. HSTREAM source-to-source compiler aims to increase the programming productivity by enabling programmers to annotate the parallel regions for heterogeneous execution and generate target specific code. The HSTREAM runtime automatically distributes the workload across CPUs and accelerating devices. We demonstrate the usefulness of HSTREAM language extension with various applications from the STREAM benchmark. Experimental evaluation results show that HSTREAM can keep the same programming simplicity as OpenMP, and the generated code can deliver performance beyond what CPUs-only and GPUs-only executions can deliver.Comment: Preprint, 21st IEEE International Conference on Computational Science and Engineering (CSE 2018

CoreTSAR: Task Scheduling for Accelerator-aware Runtimes

Heterogeneous supercomputers that incorporate computational accelerators such as GPUs are increasingly popular due to their high peak performance, energy efficiency and comparatively low cost. Unfortunately, the programming models and frameworks designed to extract performance from all computational units still lack the flexibility of their CPU-only counterparts. Accelerated OpenMP improves this situation by supporting natural migration of OpenMP code from CPUs to a GPU. However, these implementations currently lose one of OpenMP’s best features, its flexibility: typical OpenMP applications can run on any number of CPUs. GPU implementations do not transparently employ multiple GPUs on a node or a mix of GPUs and CPUs. To address these shortcomings, we present CoreTSAR, our runtime library for dynamically scheduling tasks across heterogeneous resources, and propose straightforward extensions that incorporate this functionality into Accelerated OpenMP. We show that our approach can provide nearly linear speedup to four GPUs over only using CPUs or one GPU while increasing the overall flexibility of Accelerated OpenMP

A runtime heuristic to selectively replicate tasks for application-specific reliability targets

In this paper we propose a runtime-based selective task replication technique for task-parallel high performance computing applications. Our selective task replication technique is automatic and does not require modification/recompilation of OS, compiler or application code. Our heuristic, we call App_FIT, selects tasks to replicate such that the specified reliability target for an application is achieved. In our experimental evaluation, we show that App FIT selective replication heuristic is low-overhead and highly scalable. In addition, results indicate that complete task replication is overkill for achieving reliability targets. We show that with App FIT, we can tolerate pessimistic exascale error rates with only 53% of the tasks being replicated.This work was supported by FI-DGR 2013 scholarship and the European Community’s Seventh Framework Programme [FP7/2007-2013] under the Mont-blanc 2 Project (www.montblanc-project.eu), grant agreement no. 610402 and in part by the European Union (FEDER funds) under contract TIN2015-65316-P.Peer ReviewedPostprint (author's final draft

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 Mini-App for Smoothed Particle Hydrodynamics at Exascale

The smoothed particle hydrodynamics (SPH) technique is a purely Lagrangian method, used in numerical simulations of fluids in astrophysics and computational fluid dynamics, among many other fields. SPH simulations with detailed physics represent computationally-demanding calculations. The parallelization of SPH codes is not trivial due to the absence of a structured grid. Additionally, the performance of the SPH codes can be, in general, adversely impacted by several factors, such as multiple time-stepping, long-range interactions, and/or boundary conditions. This work presents insights into the current performance and functionalities of three SPH codes: SPHYNX, ChaNGa, and SPH-flow. These codes are the starting point of an interdisciplinary co-design project, SPH-EXA, for the development of an Exascale-ready SPH mini-app. To gain such insights, a rotating square patch test was implemented as a common test simulation for the three SPH codes and analyzed on two modern HPC systems. Furthermore, to stress the differences with the codes stemming from the astrophysics community (SPHYNX and ChaNGa), an additional test case, the Evrard collapse, has also been carried out. This work extrapolates the common basic SPH features in the three codes for the purpose of consolidating them into a pure-SPH, Exascale-ready, optimized, mini-app. Moreover, the outcome of this serves as direct feedback to the parent codes, to improve their performance and overall scalability.Comment: 18 pages, 4 figures, 5 tables, 2018 IEEE International Conference on Cluster Computing proceedings for WRAp1