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

M. Dupuis; J. D. Watts

doi:10.1007/BF00526411

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

M. Dupuis
, J. D. Watts

Department of Chemical and Biological Engineering

IBM

Research output: Contribution to journal › Article › peer-review

46 Scopus citations

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 language	English
Pages (from-to)	91-103
Number of pages	13
Journal	Theoretica Chimica Acta
Volume	71
Issue number	2-3
DOIs	https://doi.org/10.1007/BF00526411
State	Published - Apr 1987

Keywords

Energy gradient calculation
Parallel computer system
SCF wavefunction

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10.1007/BF00526411

Cite this

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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.",

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N2 - 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.

AB - 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.

KW - Energy gradient calculation

KW - Parallel computer system

KW - SCF wavefunction

UR - https://www.scopus.com/pages/publications/0002915517

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JO - Theoretica Chimica Acta

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IS - 2-3

ER -

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

Abstract

Keywords

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