JINR CICC in computational chemistry and nanotechnology problems: DL_POLY performance for different communication architectures

E. Dushanov, Kh Kholmurodov, G. Aru, V. Korenkov, W. Smith, Y. Ohno, T. Narumi, G. Morimoto, M. Taiji, K. Yasuoka

研究成果: Article査読

抄録

This report compares the performance of the DL_POLY general-purpose molecular dynamics simulation package on the LIT JINR computing cluster CICC with various communication systems. The comparison involved two cluster architectures: Gigabit Ethernet and InfiniBand technologies, respectively. The code performance tests include some comparison of the CICC cluster with the special-purpose computer MDGRAPE-3 developed at RIKEN for a high-speed acceleration of the MD (molecular dynamics) without a fixed cutoff. The DL_POLY benchmark covers a set of typical MD system simulations detailed below.

本文言語English
ページ(範囲)251-259
ページ数9
ジャーナルPhysics of Particles and Nuclei Letters
6
3
DOI
出版ステータスPublished - 2009

ASJC Scopus subject areas

  • 放射線
  • 原子分子物理学および光学
  • 核物理学および高エネルギー物理学
  • 放射線学、核医学およびイメージング

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