Multicore Parallelization of Kohn-Sham Theory

Christopher J. Woods, Philip Brown, Frederick R. Manby*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

11 Citations (Scopus)

Abstract

A multicore parallelization of Kohn-Sham theory is described, using standard commodity multisocket and multisocket/multicore shared-memory processors. Near-linear scaling of the parallel parts of the code was observed up to the maximum of sixteen cores that were available for benchmarking, and an order of magnitude reduction in run time was achieved running using sixteen threads on a quad-socket quad-core Xeon system. The speed-ups achieved using multisocket/multicore processors were competitive with those achieved using numerical accelerator cards.

Original languageEnglish
Pages (from-to)1776-1784
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume5
Issue number7
DOIs
Publication statusPublished - Jul 2009

Keywords

  • ELECTRONIC-STRUCTURE
  • 2-ELECTRON INTEGRAL EVALUATION
  • MECHANICS
  • GRAPHICAL PROCESSING UNITS
  • CHEMISTRY
  • APPROXIMATIONS
  • PERFORMANCE
  • DENSITY-FUNCTIONAL CALCULATIONS
  • CODE
  • QUANTUM MONTE-CARLO

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