Performance of MOPAC on Parallel Computers

Herbert Anton Fruchtl; R H Nobes; A Bliznyuk

doi:10.1016/S0166-1280(00)00404-8

Performance of MOPAC on Parallel Computers

Herbert Anton Fruchtl, R H Nobes, A Bliznyuk

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

7 Citations (Scopus)

Abstract

Key parts of the semiempirical MOPAC program package have been ported to parallel computers using the MPI message passing-library. Parallel routines are available for the calculation of vibrational frequencies and electrostatic potentials, as well as for energies of large biomolecules via the linear-scaling MOZYME self-consistent-held method. The parallelisation strategies used are discussed, and performance measurements for benchmark calculations on three different parallel computers are presented. Frequency and ESP calculations show good scaling for up to eight nodes, independent of hardware and communications software. MOZYME calculations scale reasonably well if a fast implementation of MPI is available. (C) 2000 Elsevier Science B.V. All rights reserved.

Original language	English
Pages (from-to)	87-97
Number of pages	11
Journal	Journal of Molecular Structure (Theochem)
Volume	506
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(00)00404-8
Publication status	Published - 14 Jul 2000

Keywords

MOPAC
parallel
benchmark
SEMIEMPIRICAL METHODS
GROUND-STATES
MOLECULES

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10.1016/S0166-1280(00)00404-8

Cite this

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abstract = "Key parts of the semiempirical MOPAC program package have been ported to parallel computers using the MPI message passing-library. Parallel routines are available for the calculation of vibrational frequencies and electrostatic potentials, as well as for energies of large biomolecules via the linear-scaling MOZYME self-consistent-held method. The parallelisation strategies used are discussed, and performance measurements for benchmark calculations on three different parallel computers are presented. Frequency and ESP calculations show good scaling for up to eight nodes, independent of hardware and communications software. MOZYME calculations scale reasonably well if a fast implementation of MPI is available. (C) 2000 Elsevier Science B.V. All rights reserved.",

keywords = "MOPAC, parallel, benchmark, SEMIEMPIRICAL METHODS, GROUND-STATES, MOLECULES",

author = "Fruchtl, {Herbert Anton} and Nobes, {R H} and A Bliznyuk",

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AU - Nobes, R H

AU - Bliznyuk, A

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AB - Key parts of the semiempirical MOPAC program package have been ported to parallel computers using the MPI message passing-library. Parallel routines are available for the calculation of vibrational frequencies and electrostatic potentials, as well as for energies of large biomolecules via the linear-scaling MOZYME self-consistent-held method. The parallelisation strategies used are discussed, and performance measurements for benchmark calculations on three different parallel computers are presented. Frequency and ESP calculations show good scaling for up to eight nodes, independent of hardware and communications software. MOZYME calculations scale reasonably well if a fast implementation of MPI is available. (C) 2000 Elsevier Science B.V. All rights reserved.

KW - MOPAC

KW - parallel

KW - benchmark

KW - SEMIEMPIRICAL METHODS

KW - GROUND-STATES

KW - MOLECULES

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EP - 97

JO - Journal of Molecular Structure (Theochem)

JF - Journal of Molecular Structure (Theochem)

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ER -

Performance of MOPAC on Parallel Computers

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Keywords

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