著者
梅田 宏明 塙 敏博 庄司 光男 朴 泰祐 重田 育照
出版者
日本コンピュータ化学会
雑誌
Journal of Computer Chemistry, Japan (ISSN:13471767)
巻号頁・発行日
vol.14, no.3, pp.69-70, 2015 (Released:2015-09-25)
参考文献数
6

GPU acceleration of four-center (4C) inter-fragment Coulomb interaction term (IFC) for OpenFMO, a fragment molecular orbital calculation program, has been implemented and its performance was examined. FMO calculation has two time-consuming steps: Fock matrix construction and IFC calculation, and in our previous letter, it was reported that the former is successfully accelerated with our GPU-enable code. The 4C-IFC calculation is the core part of the latter and its code is similar to that of Fock matrix construction. In this letter, we briefly describe the GPU-accelerated 4C-IFC calculation routine, and report a performance benchmark for GPU-accelerated FMO calculation. The GPU-accelerated program shows 3.3× speedups from CPU only FMO-HF/6-31G (d) calculation for 642 atomic protein on 8 nodes of HA-PACS base cluster.

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"GPU-accelerated FMO Calculation with OpenFMO: Four-Center Inter-Fragment Coulomb Interaction"… https://t.co/a4aDub5iw5

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