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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FORTRAN (programming language)
FORTRAN
Subroutines
Molecular dynamics
molecular dynamics
subroutines
Computer simulation
cells
lists
simulation

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

Highly vectorized `link-cell' FORTRAN code for the DL_POLY molecular dynamics simulation package. / Kholmurodov, Kholmirzo; Smith, William; Yasuoka, Kenji; Ebisuzaki, Toshikazu.

In: Computer Physics Communications, Vol. 125, No. 1, 03.2000, p. 167-192.

Research output: Contribution to journalArticle

Kholmurodov, Kholmirzo ; Smith, William ; Yasuoka, Kenji ; Ebisuzaki, Toshikazu. / Highly vectorized `link-cell' FORTRAN code for the DL_POLY molecular dynamics simulation package. In: Computer Physics Communications. 2000 ; Vol. 125, No. 1. pp. 167-192.
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