Some Optimisations of DL_POLY Molecular Dynamics Simulation Code on the Fujitsu VPP700

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概要

• 論文の詳細を見る

• This work is devoted to the optimisation of the molecular dynamics (MD) simulation code DL_POLY on a vector computer. DL_POLY is a FORTRAN package of subroutines and data files, designed for the MD study of a wide range of physico-chemical and biological systems on a distributed memory parallel computer. It was written at Daresbury Laboratory by W.Smith and T. R. Forester under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) in the United Kingdom for the EPSRC's Collaborative Computational Project (CCP5) for the computer simulation of condensed phases. DL_POLY is a general purpose MD simulation package, but it was not designed specifically to run on vector machines, and consequently the efficiency of the code on such machines may be enhanced. Hence, the main purpose of this reported optimisation of the DL_POLY package was to increase the performance of the code on vector computer.

• 一般社団法人情報処理学会の論文
• 2000-03-02

著者

• Yasuoka K

  Department Of Mechanical Engineering Keio University

• Yasuoka Kenji

  Department Of Mechanical Engineering Keio University

• Yasuoka Kenji

  Dept. Of Applied Physics Nagoya University

• Ebisuzaki Toshikazu

  Computational Astrophysics Laboratory Institute Of Physical And Chemical Research (riken)

• Smith W

  Univ. California Ca Usa

• KHOLMURODOV KHOLMIRZO

  Computational Science Division, Advanced Computing Center, The Institute of Physical and Chemical Re

• SMITH WILLIAM

  Daresbury Laboratory

• Kholmurodov Kholmirzo

  Computational Science Division Advanced Computing Center The Institute Of Physical And Chemical Rese

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