- 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
- 被引用文献数
-
5
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.