Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

Authors:
Long Wang;Yue Wu;Weile Jia;Weiguo Gao;Xuebin Chi;Lin-Wang Wang
Affiliations:
Supercomputing Center of Computer, Network Information Center, Chinese Academy of Sciences, ZhongGuanCun, Beijing, China;Fudan University, Shanghai, China;Supercomputing Center of Computer, Network Information Center, Chinese Academy of Sciences, ZhongGuanCun, Beijing, China;Fudan University, Shanghai, China;Supercomputing Center of Computer, Network Information Center, Chinese Academy of Sciences, ZhongGuanCun, Beijing, China;Lawrence, Berkeley National Laboratory, Berkeley, CA
Venue:
Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis
Year:
2011

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Abstract

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.