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Title

Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture

AuthorsRomero, N. A.; Larsen, Ask Hjorth
KeywordsDFT
Blue Gene
High-performance computing
Electronic structure
GPAW
Massive parallelization
Issue Date2015
PublisherJohn Wiley & Sons
CitationConcurrency and Computation: Practice and Experience 27(1): 69-93 (2015)
AbstractDensity function theory (DFT) is the most widely employed electronic structure method because of its favorable scaling with system size and accuracy for a broad range of molecular and condensed-phase systems. The advent of massively parallel supercomputers has enhanced the scientific community's ability to study larger system sizes. Ground-state DFT calculations on ~103 valence electrons using traditional ON3 algorithms can be routinely performed on present-day supercomputers. The performance characteristics of these massively parallel DFT codes on >104 computer cores are not well understood. The GPAW code was ported an optimized for the Blue Gene/P architecture. We present our algorithmic parallelization strategy and interpret the results for a number of benchmark test cases.
URIhttp://hdl.handle.net/10261/136357
DOI10.1002/cpe.3199
Identifiersdoi: 10.1002/cpe.3199
issn: 1532-0626
e-issn: 1532-0634
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