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)


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
Issue number1
Publication statusPublished - 2000 Mar


ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

Cite this