Parallel computing in quantum chemistry - Message passing and beyond for a general ab initio program system

Hans Lischka, Holger Dachsel, Ron Shepard, Robert J. Harrison

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

The parallelization of the diagonalization step of the COLUMBUS MRSDCI program system is reported. A coarse grain algorithm has been developed by means of a segmentation of the trial and resulting update vectors of the iterative Davidson scheme. Message passing based on the TCGMSG toolkit and the global array (GA) tools are used. The latter program system allows an asynchronous access to data structures in the spirit of shared memory. The importance of portable facilities like GA going beyond message passing is stressed for quantum chemical methods and benchmark result for the Intel Touchstone Delta are given.

Original languageEnglish
Pages (from-to)445-450
Number of pages6
JournalFuture Generation Computer Systems
Volume11
Issue number4-5
DOIs
StatePublished - Aug 1995

Keywords

  • Global arrays
  • Message passing
  • Parallel computing
  • Quantum chemistry

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