3,330 research outputs found
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
PyCUDA and PyOpenCL: A Scripting-Based Approach to GPU Run-Time Code Generation
High-performance computing has recently seen a surge of interest in
heterogeneous systems, with an emphasis on modern Graphics Processing Units
(GPUs). These devices offer tremendous potential for performance and efficiency
in important large-scale applications of computational science. However,
exploiting this potential can be challenging, as one must adapt to the
specialized and rapidly evolving computing environment currently exhibited by
GPUs. One way of addressing this challenge is to embrace better techniques and
develop tools tailored to their needs. This article presents one simple
technique, GPU run-time code generation (RTCG), along with PyCUDA and PyOpenCL,
two open-source toolkits that support this technique.
In introducing PyCUDA and PyOpenCL, this article proposes the combination of
a dynamic, high-level scripting language with the massive performance of a GPU
as a compelling two-tiered computing platform, potentially offering significant
performance and productivity advantages over conventional single-tier, static
systems. The concept of RTCG is simple and easily implemented using existing,
robust infrastructure. Nonetheless it is powerful enough to support (and
encourage) the creation of custom application-specific tools by its users. The
premise of the paper is illustrated by a wide range of examples where the
technique has been applied with considerable success.Comment: Submitted to Parallel Computing, Elsevie
Automatic Loop Kernel Analysis and Performance Modeling With Kerncraft
Analytic performance models are essential for understanding the performance
characteristics of loop kernels, which consume a major part of CPU cycles in
computational science. Starting from a validated performance model one can
infer the relevant hardware bottlenecks and promising optimization
opportunities. Unfortunately, analytic performance modeling is often tedious
even for experienced developers since it requires in-depth knowledge about the
hardware and how it interacts with the software. We present the "Kerncraft"
tool, which eases the construction of analytic performance models for streaming
kernels and stencil loop nests. Starting from the loop source code, the problem
size, and a description of the underlying hardware, Kerncraft can ideally
predict the single-core performance and scaling behavior of loops on multicore
processors using the Roofline or the Execution-Cache-Memory (ECM) model. We
describe the operating principles of Kerncraft with its capabilities and
limitations, and we show how it may be used to quickly gain insights by
accelerated analytic modeling.Comment: 11 pages, 4 figures, 8 listing
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