CASTEP的并行效率与参数优化

2011 Fourth International Symposium on Parallel Architectures, Algorithms and Programming Pub Date : 2011-12-09 DOI:10.1109/PAAP.2011.56

Jun Chen, Liangjie Fu, Huaming Yang

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引用次数: 1

摘要

并行效率一直是高性能计算领域的一个基础性研究领域。本文重点研究了CASTEP程序在高性能计算集群上的并行计算，讨论了CASTEP中的多核并行效率，并通过实例分析了CPU核数、截止能量、k点和超级单体大小等主要计算参数对CPU总时间和内存使用的影响。本文还对在特殊情况下如何更好地利用有限的计算资源进行了详细的合理化和优化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Parallel Efficiency and Parametric Optimization in CASTEP

Parallel efficiency is always a fundamental research field in high performance computing. This paper focuses on parallel computing at high performance computing cluster with CASTEP program, discusses multi-core parallel efficiency in CASTEP, and analyses the influence of the main calculation parameters upon total CPU time and memory usage in case study, such as CPU cores(CPUs), cutoff energy, k-point, and supercell size. The paper also rationalizes and optimizes in detail the better use of limited computing resources under special circumstances.

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2011 Fourth International Symposium on Parallel Architectures, Algorithms and Programming

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