SCHEDULE: NOV 12-18, 2011

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

SESSION: QCD and DFT

EVENT TYPE: Paper

TIME: 2:30PM - 3:00PM

AUTHOR(S):Long Wang, Weile Jia, Xuebin Chi, Yue Wu, Weiguo Gao, Lin-Wang Wang

ROOM:TCC 304

ABSTRACT:
In this work, we present our implementation of the density functional theory (DFT) plane wave pseudopotential (PWP) calculation 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 and is about 5 times faster than the legendary VASP code. 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 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.

Chair/Author Details:

Long Wang - Supercomputing Center of Computer Network Information Center, Chinese Academy of Sciences

Weile Jia - Supercomputing Center of Computer Network Information Center, Chinese Academy of Sciences

Xuebin Chi - Supercomputing Center of Computer Network Information Center, Chinese Academy of Sciences

Yue Wu - MOE Key Laboratory of Computational Physical Sciences, School of Mathematical Sciences, Fudan University

Weiguo Gao - MOE Key Laboratory of Computational Physical Sciences, School of Mathematical Sciences, Fudan University

Lin-Wang Wang - Material Science Division,Lawrence Berkeley National Laboratory

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The full paper can be found in the ACM Digital Library