GPGPU Application to the Computation of Hamiltonian Matrix Elements between Non-orthogonal Slater Determinants in the Monte Carlo Shell Model | Zendy

Tomoaki Togashi | Zendy; Noritaka Shimizu | Zendy; Y. Utsuno | Zendy; Takashi Abe | Zendy; Takaharu Otsuka | Zendy

Open Access

GPGPU Application to the Computation of Hamiltonian Matrix Elements between Non-orthogonal Slater Determinants in the Monte Carlo Shell Model

Author(s) -

Tomoaki Togashi,

Noritaka Shimizu,

Y. Utsuno,

Takashi Abe,

Takaharu Otsuka

Publication year - 2014

Publication title -

procedia computer science

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.334

H-Index - 76

ISSN - 1877-0509

DOI - 10.1016/j.procs.2014.05.156

Subject(s) - computer science , bottleneck , computation , computational science , monte carlo method , parallel computing , general purpose computing on graphics processing units , hamiltonian (control theory) , algorithm , mathematical optimization , mathematics , computer graphics (images) , graphics , embedded system , statistics

We apply the computation with a GPU accelerator to calculate Hamiltonian matrix elements between non-orthogonal Slater determinants utilized in the Monte Carlo shell model. The bottleneck of this calculation is the two-body part in the computation of Hamiltonian matrix elements. We explain an efficient computational method to overcome this bottleneck. For General-Purpose computing on the GPU (GPGPU) of this method, we propose a computational procedure to avoid the unnecessary costs of data transfer into a GPU device and aim for efficient computation with the cuBLAS interface and the OpenACC directive. As a result, we achieve about 40 times better performance in FLOPS as compared with a single-threaded process of CPU for the two-body part in the computation of Hamiltonian matrix elements

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