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

A Massive Data Parallel Computational Framework for Petascale/Exascale Hybrid Computer Systems

Heterogeneous systems are becoming more common on High Performance Computing (HPC) systems. Even using tools like CUDA and OpenCL it is a non-trivial task to obtain optimal performance on the GPU. Approaches to simplifying this task include Merge (a library based framework for heterogeneous multi-core systems), Zippy (a framework for parallel execution of codes on multiple GPUs), BSGP (a new programming language for general purpose computation on the GPU) and CUDA-lite (an enhancement to CUDA that transforms code based on annotations). In addition, efforts are underway to improve compiler tools for automatic parallelization and optimization of affine loop nests for GPUs and for automatic translation of OpenMP parallelized codes to CUDA. In this paper we present an alternative approach: a new computational framework for the development of massively data parallel scientific codes applications suitable for use on such petascale/exascale hybrid systems built upon the highly scalable Cactus framework. As the first non-trivial demonstration of its usefulness, we successfully developed a new 3D CFD code that achieves improved performance.Comment: Parallel Computing 2011 (ParCo2011), 30 August -- 2 September 2011, Ghent, Belgiu

Managing Communication Latency-Hiding at Runtime for Parallel Programming Languages and Libraries

This work introduces a runtime model for managing communication with support for latency-hiding. The model enables non-computer science researchers to exploit communication latency-hiding techniques seamlessly. For compiled languages, it is often possible to create efficient schedules for communication, but this is not the case for interpreted languages. By maintaining data dependencies between scheduled operations, it is possible to aggressively initiate communication and lazily evaluate tasks to allow maximal time for the communication to finish before entering a wait state. We implement a heuristic of this model in DistNumPy, an auto-parallelizing version of numerical Python that allows sequential NumPy programs to run on distributed memory architectures. Furthermore, we present performance comparisons for eight benchmarks with and without automatic latency-hiding. The results shows that our model reduces the time spent on waiting for communication as much as 27 times, from a maximum of 54% to only 2% of the total execution time, in a stencil application.Comment: PREPRIN

GHOST: Building blocks for high performance sparse linear algebra on heterogeneous systems

While many of the architectural details of future exascale-class high performance computer systems are still a matter of intense research, there appears to be a general consensus that they will be strongly heterogeneous, featuring "standard" as well as "accelerated" resources. Today, such resources are available as multicore processors, graphics processing units (GPUs), and other accelerators such as the Intel Xeon Phi. Any software infrastructure that claims usefulness for such environments must be able to meet their inherent challenges: massive multi-level parallelism, topology, asynchronicity, and abstraction. The "General, Hybrid, and Optimized Sparse Toolkit" (GHOST) is a collection of building blocks that targets algorithms dealing with sparse matrix representations on current and future large-scale systems. It implements the "MPI+X" paradigm, has a pure C interface, and provides hybrid-parallel numerical kernels, intelligent resource management, and truly heterogeneous parallelism for multicore CPUs, Nvidia GPUs, and the Intel Xeon Phi. We describe the details of its design with respect to the challenges posed by modern heterogeneous supercomputers and recent algorithmic developments. Implementation details which are indispensable for achieving high efficiency are pointed out and their necessity is justified by performance measurements or predictions based on performance models. The library code and several applications are available as open source. We also provide instructions on how to make use of GHOST in existing software packages, together with a case study which demonstrates the applicability and performance of GHOST as a component within a larger software stack.Comment: 32 pages, 11 figure

A Comparative Analysis of STM Approaches to Reduction Operations in Irregular Applications

As a recently consolidated paradigm for optimistic concurrency in modern multicore architectures, Transactional Memory (TM) can help to the exploitation of parallelism in irregular applications when data dependence information is not available up to run- time. This paper presents and discusses how to leverage TM to exploit parallelism in an important class of irregular applications, the class that exhibits irregular reduction patterns. In order to test and compare our techniques with other solutions, they were implemented in a software TM system called ReduxSTM, that acts as a proof of concept. Basically, ReduxSTM combines two major ideas: a sequential-equivalent ordering of transaction commits that assures the correct result, and an extension of the underlying TM privatization mechanism to reduce unnecessary overhead due to reduction memory updates as well as unnecesary aborts and rollbacks. A comparative study of STM solutions, including ReduxSTM, and other more classical approaches to the parallelization of reduction operations is presented in terms of time, memory and overhead.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech