Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Deeper Level Parallelization and Performance Evaluation ofFMO Program ABINIT-MP on Oakforest-PACS
Hiromasa WATANABE, Shinya SATO, Kota SAKAKURA, Sona SAITO, Yuji MOCHIZUKI
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Keywords: Fragment molecular orbital, FMO, ABINIT-MP, Many-core, Parallelization, Performance benchmark
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2018 Volume 17 Issue 3 Pages 147-149

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Abstract

The Oakforest-PACS (OFP) system is a many-core type supercomputer with Intel's Knights Landing (KNL) processors. In this paper, we report the performance of fragment molecular orbital (FMO) calculations with the ABINIT-MP program (to which a three-layer parallelization was made recently) on the OFP system. The effect of hyper-threading in KNL is addressed as well.

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