Uncontracted rys quadrature implementation of up to G functions on graphical processing units

Andrey Asadchev, Veerendra Allada, Jacob Felder, Brett M. Bode, Mark S. Gordon, Theresa L. Windus

Research output: Contribution to journalArticle

Abstract

An implementation is presented of an uncontracted Rys quadrature algorithm for electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general GPU programming model, the challenges associated with implementing the Rys quadrature on these highly parallel emerging architectures, and a new approach to implementing the quadrature are outlined. The performance of the implementation is evaluated for single and double precision on two different types of GPU devices. The performance obtained is on par with the matrix-vector routine from the CUDA basic linear algebra subroutines (CUBLAS) library.

Original languageEnglish (US)
Pages (from-to)696-704
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume6
Issue number3
DOIs
StatePublished - Mar 9 2010
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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