18,944 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
Developing performance-portable molecular dynamics kernels in Open CL
This paper investigates the development of a molecular dynamics code that is highly portable between architectures. Using OpenCL, we develop an implementation of Sandia’s miniMD benchmark that achieves good levels of performance across a wide range of hardware: CPUs, discrete GPUs and integrated GPUs.
We demonstrate that the performance bottlenecks of miniMD’s short-range force calculation kernel are the same across these architectures, and detail a number of platform- agnostic optimisations that improve its performance by at least 2x on all hardware considered. Our complete code is shown to be 1.7x faster than the original miniMD, and at most 2x slower than implementations individually hand-tuned for a specific architecture
Design and optimization of a portable LQCD Monte Carlo code using OpenACC
The present panorama of HPC architectures is extremely heterogeneous, ranging
from traditional multi-core CPU processors, supporting a wide class of
applications but delivering moderate computing performance, to many-core GPUs,
exploiting aggressive data-parallelism and delivering higher performances for
streaming computing applications. In this scenario, code portability (and
performance portability) become necessary for easy maintainability of
applications; this is very relevant in scientific computing where code changes
are very frequent, making it tedious and prone to error to keep different code
versions aligned. In this work we present the design and optimization of a
state-of-the-art production-level LQCD Monte Carlo application, using the
directive-based OpenACC programming model. OpenACC abstracts parallel
programming to a descriptive level, relieving programmers from specifying how
codes should be mapped onto the target architecture. We describe the
implementation of a code fully written in OpenACC, and show that we are able to
target several different architectures, including state-of-the-art traditional
CPUs and GPUs, with the same code. We also measure performance, evaluating the
computing efficiency of our OpenACC code on several architectures, comparing
with GPU-specific implementations and showing that a good level of
performance-portability can be reached.Comment: 26 pages, 2 png figures, preprint of an article submitted for
consideration in International Journal of Modern Physics
Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond
In this and a set of companion whitepapers, the USQCD Collaboration lays out
a program of science and computing for lattice gauge theory. These whitepapers
describe how calculation using lattice QCD (and other gauge theories) can aid
the interpretation of ongoing and upcoming experiments in particle and nuclear
physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers
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