A highly vectorised "link-cell" FORTRAN code for the DL_POLY molecular dynamics simulation package

Authors
Kholmurodov, K Smith, W Yasuoka, K Ebisuzaki, T
Citation
K. Kholmurodov et al., A highly vectorised "link-cell" FORTRAN code for the DL_POLY molecular dynamics simulation package, COMP PHYS C, 125(1-3), 2000, pp. 167-192
Citations number
13
Categorie Soggetti
Physics
Journal title
COMPUTER PHYSICS COMMUNICATIONS
ISSN journal
00104655 → ACNP
Volume
125
Issue
1-3
Year of publication
2000
Pages
167 - 192
Database
ISI
SICI code
0010-4655(200003)125:1-3<167:AHV"FC>2.0.ZU;2-G
Abstract
Highly vectorised 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 Fujits u VPP700/128E vector computer has been tested. It is shown that in construc ting the neighbor list and in calculating atomic forces our link-cell metho d is significantly faster than the original code. (C) 2000 Elsevier Science B.V. All rights reserved.