Performance of MOPAC on Parallel Computers

Herbert Anton Fruchtl, R H Nobes, A Bliznyuk

Research output: Contribution to journalArticlepeer-review

6 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 languageEnglish
Pages (from-to)87-97
Number of pages11
JournalJournal of Molecular Structure (Theochem)
Volume506
Issue number1-3
DOIs
Publication statusPublished - 14 Jul 2000

Keywords

  • MOPAC
  • parallel
  • benchmark
  • SEMIEMPIRICAL METHODS
  • GROUND-STATES
  • MOLECULES

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