Parallel Fock matrix construction program for molecular orbital calculation—Specific computer with a hierarchical network
✍ Scribed by Hiroaki Umeda; Yuichi Inadomi; Hiroaki Honda; Umpei Nagashima
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 180 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009