GPU-accelerated FMO Calculation with OpenFMO: Four-Center Inter-Fragment Coulomb Interaction
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- UMEDA Hiroaki
- Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan
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- HANAWA Toshihiro
- Information Technology Center, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa-shi, Chiba 277-8589, Japan
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- SHOJI Mitsuo
- Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan
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- BOKU Taisuke
- Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan
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- SHIGETA Yasuteru
- Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan
Bibliographic Information
- Other Title
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- OpenFMOにおける4中心クーロン相互作用項計算のGPGPU化の試み
Abstract
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.
Journal
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 14 (3), 69-70, 2015
Society of Computer Chemistry, Japan
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Keywords
Details
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- CRID
- 1390282680158263680
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- NII Article ID
- 130005099925
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- ISSN
- 13473824
- 13471767
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- Text Lang
- ja
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- Data Source
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- JaLC
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed