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

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Density 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 O(N3) 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.
Original languageEnglish
JournalConcurrency and Computation: Practice & Experience
Issue number1
Pages (from-to)69-93
Publication statusPublished - 2013
CitationsWeb of Science® Times Cited: No match on DOI

    Research areas

  • Blue gene, DFT, Electronic structure, GPAW, High-performance computing, Massive parallelization

ID: 103381512