Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP)

Michel Dupuis, J. D. Watts

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

The implementation of the HONDO program on the Loosely Coupled Array of Processors (LCAP) parallel computer system assembled in our laboratory is presented. We discuss a general strategy used to maintain a high level of compatibility between the serial version and the parallel version of the code. We report the implementation of energy-gradient calculation for SCF wavefunctions. The integral and integral derivative programs display high parallel efficiency, and so does the SCF part in the case of very large basis sets.

Original languageEnglish
Pages (from-to)91-103
Number of pages13
JournalTheoretica Chimica Acta
Volume71
Issue number2-3
DOIs
Publication statusPublished - Apr 1987

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Molecular Computers
Computer Systems
Wave functions
self consistent fields
central processing units
Computer systems
Derivatives
gradients
parallel computers
compatibility
energy

Keywords

  • Energy gradient calculation
  • Parallel computer system
  • SCF wavefunction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP). / Dupuis, Michel; Watts, J. D.

In: Theoretica Chimica Acta, Vol. 71, No. 2-3, 04.1987, p. 91-103.

Research output: Contribution to journalArticle

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