Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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GPGPUクラスタ上でのFMO計算の性能評価
梅田 宏明塙 敏博庄司 光男朴 泰祐重田 育照
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2015 年 13 巻 6 号 p. 323-324

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GPU acceleration for OpenFMO, a fragment molecular orbital calculation program, has been implemented and its performance was examined. We have developed a GPU-accelerated Fock matrix preparation routine without atomic operation and implemented it into the worker module of an OpenFMO program, which is parallelized in a master-worker programming model. The GPU-accelerated program shows 1.5× speedups from CPU only FMO-HF/6-31G (d) calculation with a direct SCF method for 642 atomic protein on 8 nodes of HA-PACS base cluster.

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© 2015 日本コンピュータ化学会
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