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

doi:10.1134/S154747710903011X

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

Department of Mechanical Engineering

Research output: Contribution to journal › Article

Abstract

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.

Original language	English
Pages (from-to)	251-259
Number of pages	9
Journal	Physics of Particles and Nuclei Letters
Volume	6
Issue number	3
DOIs	https://doi.org/10.1134/S154747710903011X
Publication status	Published - 2009 Jun 10

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ASJC Scopus subject areas

Radiation
Atomic and Molecular Physics, and Optics
Nuclear and High Energy Physics
Radiology Nuclear Medicine and imaging

Cite this

Dushanov, E., Kholmurodov, K., Aru, G., Korenkov, V., Smith, W., Ohno, Y., Narumi, T., Morimoto, G., Taiji, M., & Yasuoka, K. (2009). JINR CICC in computational chemistry and nanotechnology problems: DL_POLY performance for different communication architectures. Physics of Particles and Nuclei Letters, 6(3), 251-259. https://doi.org/10.1134/S154747710903011X

JINR CICC in computational chemistry and nanotechnology problems : DL_POLY performance for different communication architectures. / Dushanov, E.; Kholmurodov, Kh; Aru, G.; Korenkov, V.; Smith, W.; Ohno, Y.; Narumi, T.; Morimoto, G.; Taiji, M.; Yasuoka, K.

In: Physics of Particles and Nuclei Letters, Vol. 6, No. 3, 10.06.2009, p. 251-259.

Research output: Contribution to journal › Article

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10.1134/S154747710903011X