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Porting and Optimizing VASP on the SW26010

机译：在SW26010上移植和优化VASP

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摘要

VASP (Vienna Ab initio Simulation Package) is a prevalent first-principle software framework. It is so widely used that its runtime usually dominates the usage of current supercomputers. The porting and optimization of VASP to the Sunway TaihuLight supercomputer, a newly heterogeneous many-core platform based on SW26010 CPU, becomes of great importance. In this paper, we focus on the challenges in porting and optimizing VASP on the SW26010 CPU. Optimizations on three types of time-consuming kernels, which include matrix operations, FFT, and certain domain-specific computing primitives, are carried out base on thorough performance profiling. The experimental results are shown by the case of RELAX, where speedup of 2.90x and 4.48x is sustained respectively for both of the iterative diagonalization methods in VASP, RMM-DIIS (RMM) and block Davidson (DAV).
机译：VASP（Vienna Ab initio仿真软件包）是一个流行的第一性原理软件框架。它是如此广泛地使用，以致于其运行时间通常主导着当前超级计算机的使用。 VASP向Sunway TaihuLight超级计算机的移植和优化非常重要，Sunway TaihuLight超级计算机是基于SW26010 CPU的新型异构多核平台。在本文中，我们重点介绍在SW26010 CPU上移植和优化VASP的挑战。基于彻底的性能分析，对三种耗时的内核进行了优化，包括矩阵运算，FFT和某些特定于域的计算原语。在RELAX的情况下显示了实验结果，在VASP，RMM-DIIS（RMM）和块Davidson（DAV）中，两种对角线化方法分别分别保持了2.90倍和4.48倍的加速。

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  • 来源
  • 会议地点 Guangzhou(CN)
  • 作者

    Leisheng Li; Qiao Sun; Xin Liu; Changmao Wu; Haitao Zhao; Changyou Zhang;

  • 作者单位

    Laboratory of Parallel Software and Computational Science, Institute of Software, Chinese Academy of Sciences, Beijing, China;

    Laboratory of Parallel Software and Computational Science, Institute of Software, Chinese Academy of Sciences, Beijing, China;

    National Research Centre of Parallel Computer Engineering and Technology, Wuxi, Jiangsu, China;

    Laboratory of Parallel Software and Computational Science, Institute of Software, Chinese Academy of Sciences, Beijing, China;

    Laboratory of Parallel Software and Computational Science, Institute of Software, Chinese Academy of Sciences, Beijing, China;

    Laboratory of Parallel Software and Computational Science, Institute of Software, Chinese Academy of Sciences, Beijing, China;

  • 会议组织
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    SW26010; Many-core CPU; Density functional theory VASP; LDM;

    机译：SW26010；多核CPU；密度泛函理论VASP; LDM;

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