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

N. A. Romero, Christian Glinsvad, Ask Hjorth Larsen, J. Enkovaara, S. Shende, V. A. Morozov, Jens Jørgen Mortensen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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
Volume27
Issue number1
Pages (from-to)69-93
ISSN1532-0626
DOIs
Publication statusPublished - 2013

Keywords

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

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