Parallel Fock matrix construction program for molecular orbital calculation--specific computer with a hierarchical network
2008 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 30(2009), 5 vom: 15. Apr., Seite 826-31 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2009
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |
| Résumé: | 2008 Wiley Periodicals, Inc. A parallel Fock matrix construction program for a hierarchical network has been developed on the molecular orbital calculation-specific EHPC system. To obtain high parallelization efficiency on the hierarchical network system, a multilevel dynamic load-balancing scheme was adopted, which provides equal load balance and localization of communications on a tree-structured hierarchical network. The parallelized Fock matrix construction routine was implemented into a GAMESS program on the EHPC system, which has a tree-structured hierarchical network. Benchmark results on a 63-processor system showed high parallelization efficiency even on the tree-structured hierarchical network |
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| Description: | Date Completed 24.04.2009 Date Revised 02.03.2009 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21108 |