Resolutions of the Coulomb Operator: VIII. Parallel Implementation Using the Modern Programming Language X10

Taweetham Limpanuparb, Joshua Milthorpe, Alistair Rendell

Research output: Contribution to journalArticle

Abstract

Use of the modern parallel programming language X10 for computing long-range Coulomb and exchange interactions is presented. By using X10, a partitioned global address space language with support for task parallelism and the explicit representation of data locality, the resolution of the Ewald operator can be parallelized in a straightforward manner including use of both intranode and internode parallelism. We evaluate four different schemes for dynamic load balancing of integral calculation using X10's work stealing runtime, and report performance results for long-range HF energy calculation of large molecule/high quality basis running on up to 1024 cores of a high performance cluster machine.

Original languageEnglish
Pages (from-to)2056-2069
Number of pages14
JournalJournal of Computational Chemistry
Volume35
Issue number28
Early online date11 Sep 2014
DOIs
Publication statusPublished - 30 Oct 2014
Externally publishedYes

Keywords

  • resolutions of the Coulomb operator
  • screened Coulomb operator
  • X10 programming language

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