Software news and updates - Parallel valence bond

Authors
Dijkstra, F van Lenthe, JH
Citation
F. Dijkstra et Jh. Van Lenthe, Software news and updates - Parallel valence bond, J COMPUT CH, 22(6), 2001, pp. 665-672
Citations number
29
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
22
Issue
6
Year of publication
2001
Pages
665 - 672
Database
ISI
SICI code
0192-8651(20010430)22:6<665:SNAU-P>2.0.ZU;2-0
Abstract
A parallel version of the valence bond program TURTLE has been developed. I n this version the calculation of matrix elements is distributed over the p rocessors. The implementation has been done using the message-passing inter face (MPI), and is, therefore, portable. The parallel version of the progra m is shown to be quite efficient with a speed-up of 55 at 64 processors. (C ) 2001 John Wiley & Sons, Inc.