2,898 research outputs found
A review of High Performance Computing foundations for scientists
The increase of existing computational capabilities has made simulation
emerge as a third discipline of Science, lying midway between experimental and
purely theoretical branches [1, 2]. Simulation enables the evaluation of
quantities which otherwise would not be accessible, helps to improve
experiments and provides new insights on systems which are analysed [3-6].
Knowing the fundamentals of computation can be very useful for scientists, for
it can help them to improve the performance of their theoretical models and
simulations. This review includes some technical essentials that can be useful
to this end, and it is devised as a complement for researchers whose education
is focused on scientific issues and not on technological respects. In this
document we attempt to discuss the fundamentals of High Performance Computing
(HPC) [7] in a way which is easy to understand without much previous
background. We sketch the way standard computers and supercomputers work, as
well as discuss distributed computing and discuss essential aspects to take
into account when running scientific calculations in computers.Comment: 33 page
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
High-Throughput Computing on High-Performance Platforms: A Case Study
The computing systems used by LHC experiments has historically consisted of
the federation of hundreds to thousands of distributed resources, ranging from
small to mid-size resource. In spite of the impressive scale of the existing
distributed computing solutions, the federation of small to mid-size resources
will be insufficient to meet projected future demands. This paper is a case
study of how the ATLAS experiment has embraced Titan---a DOE leadership
facility in conjunction with traditional distributed high- throughput computing
to reach sustained production scales of approximately 52M core-hours a years.
The three main contributions of this paper are: (i) a critical evaluation of
design and operational considerations to support the sustained, scalable and
production usage of Titan; (ii) a preliminary characterization of a next
generation executor for PanDA to support new workloads and advanced execution
modes; and (iii) early lessons for how current and future experimental and
observational systems can be integrated with production supercomputers and
other platforms in a general and extensible manner
Exploring Application Performance on Emerging Hybrid-Memory Supercomputers
Next-generation supercomputers will feature more hierarchical and
heterogeneous memory systems with different memory technologies working
side-by-side. A critical question is whether at large scale existing HPC
applications and emerging data-analytics workloads will have performance
improvement or degradation on these systems. We propose a systematic and fair
methodology to identify the trend of application performance on emerging
hybrid-memory systems. We model the memory system of next-generation
supercomputers as a combination of "fast" and "slow" memories. We then analyze
performance and dynamic execution characteristics of a variety of workloads,
from traditional scientific applications to emerging data analytics to compare
traditional and hybrid-memory systems. Our results show that data analytics
applications can clearly benefit from the new system design, especially at
large scale. Moreover, hybrid-memory systems do not penalize traditional
scientific applications, which may also show performance improvement.Comment: 18th International Conference on High Performance Computing and
Communications, IEEE, 201
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