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PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
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DTSTART:20111117T223000Z
DTEND:20111117T230000Z
LOCATION:TCC 304
DESCRIPTION;ENCODING=QUOTED-PRINTABLE: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.
SUMMARY:Large Scale Plane Wave Pseudopotential Density Functional Theory Calculations on GPU Clusters
PRIORITY:3
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