速報
FMOプログラムABINIT-MPのOakforest-PACS上での多層並列化と性能評価
キーワード:
Fragment molecular orbital,
FMO,
ABINIT-MP,
Many-core,
Parallelization,
Performance benchmark
2018 年 17 巻 3 号 p. 147-149
詳細
2018 年 17 巻 3 号 p. 147-149
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.
