DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology
DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology
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DOI：
10.1080/08927022.2019.1603380
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发表时间：
2021-02-11
影响因子：
2.1
通讯作者：
Chalk, Aidan B. G.
中科院分区：
文献类型：
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作者：
Guest, Martyn F.;Elena, Alin M.;Chalk, Aidan B. G.
本文考虑了分子模拟代码DL_POLY的性能属性，并对其进行了近二十年的测量和分析。在简要概述了高性能计算技术以及在此期间的性能改进之后，我们定义了基准案例-用于DL_POLY Classic和DL_POLY 3 & 4 -用于生成超过100个高性能计算系统的广泛性能概述，从Cray T3E/1200到今天的英特尔Skylake集群和英特尔Xeon Phi协处理器系列的加速器技术产品。考虑已被证明有助于分析代码性能的工具。通过对最新系统的性能进行更严格的分析，我们讨论了处理器和互连的最佳选择，并给出了运行代码时的功耗测量值，并将其与其他社区代码的测量值进行了比较。
This paper considers the performance attributes of the molecular simulation code, DL_POLY, as measured and analysed over the past two decades. Following a brief overview of HPC technology, and the performance improvements over that period, we define the benchmark cases - for both DL_POLY Classic and DL_POLY 3 & 4 - used in generating a broad overview of performance across well over 100 HPC systems, from the Cray T3E/1200 to today's Intel Skylake clusters and accelerator technology offerings from Intel's Xeon Phi co-processor family. Consideration is given to the tools that have proved helpful in analysing the code's performance. With a more rigorous analysis of performance on recent systems, we discuss the optimum choice of processor and interconnect, and present power measurements when running the code, comparing these to measurements for other community codes.