Highly vectorized `link-cell' FORTRAN code for the DL_POLY molecular dynamics simulation package

Kholmirzo Kholmurodov, William Smith, Kenji Yasuoka, Toshikazu Ebisuzaki

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Highly vectorized FORTRAN subroutines, based on the link-cell algorithm for DL_POLY molecular dynamics simulation package, are developed. For several specific benchmark systems the efficiency of the proposed codes on a Fujitsu VPP700/128E vector computer has been tested. It is shown that in constructing the neighbor list and in calculating atomic forces our link-cell method is significantly faster than the original code.

Original languageEnglish
Pages (from-to)167-192
Number of pages26
JournalComputer Physics Communications
Volume125
Issue number1
DOIs
Publication statusPublished - 2000 Mar

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ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

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