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Large Scale Plane Wave Pseudopotential Density Functional Theory Calculations on GPU Clusters

Long Wang, Weile Jia, Xuebin Chi, Yue Wu, Weiguo Gao, Lin-Wang Wang
Supercomputing Center of Computer Network Information Center, Chinese Academy of Sciences, No. 4 South 4th Street, ZhongGuanCun, Beijing, China
International Conference for High Performance Computing, Networking, Storage and Analysis (SC’11), 2011

@article{wang2011large,

   title={Large Scale Plane Wave Pseudopotential Density Functional Theory Calculations on GPU Clusters},

   author={Wang, L. and Wu, Y. and Jia, W. and Gao, W. and Chi, X. and Wang, L.W.},

   year={2011}

}

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In this work, we present our implementation of the density functional theory (DFT) plane wave pseudopotential (PWP) calculations on GPU clusters. This GPU version is developed based on a CPU DFT-PWP code: PEtot, which can calculate up to a thousand atoms on thousands of processors. Our test indicates that the GPU version can have a ~10 times speed-up over the CPU version. A detail analysis of the speed-up and the scaling on the number of CPU/GPU computing units (up to 256) are presented. The success of our speed-up relies on the adoption a hybrid reciprocal-space and band-index parallelization scheme. As far as we know, this is the first GPU DFT-PWP code scalable to large number of CPU/GPU computing units. We also outlined the future work, and what is needed to further increase the computational speed by another factor of 10.
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