[Published online Journal of Computer Chemistry, Japan Vol.17, 147-149, by J-STAGE]
<Title:> FMOプログラムABINIT-MPのOakforest-PACS上での多層並列化と性能評価
<Author(s):> 渡邊 啓正, 佐藤 伸哉, 坂倉 耕太, 齊藤 天菜, 望月 祐志
<Corresponding author E-Mill:> hi-watanabe(at)hpc.co.jp
<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.
<Keywords:> Fragment molecular orbital, FMO, ABINIT-MP, Many-core, Parallelization, Performance benchmark
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0023/_article/-char/ja/
