Performance Benchmark of FMO Calculation with GPU-Accelerated Fock Matrix Preparation Routine

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  • UMEDA Hiroaki
    Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan
  • HANAWA Toshihiro
    Information Technology Center, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa-shi, Chiba 277-8589, Japan
  • SHOJI Mitsuo
    Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan
  • BOKU Taisuke
    Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan
  • SHIGETA Yasuteru
    Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305–8577, Japan

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Other Title
  • GPGPUクラスタ上でのFMO計算の性能評価

Abstract

GPU acceleration for OpenFMO, a fragment molecular orbital calculation program, has been implemented and its performance was examined. We have developed a GPU-accelerated Fock matrix preparation routine without atomic operation and implemented it into the worker module of an OpenFMO program, which is parallelized in a master-worker programming model. The GPU-accelerated program shows 1.5× speedups from CPU only FMO-HF/6-31G (d) calculation with a direct SCF method for 642 atomic protein on 8 nodes of HA-PACS base cluster.

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