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Theoretica chimica acta

, Volume 71, Issue 2–3, pp 105–115 | Cite as

Strategies for obtaining the maximum performance from current supercomputers

  • Peter R. Taylor
  • Charles W. BauschlicherJr.
Article

Abstract

The exploitation of special features of the current generation of supercomputers is discussed with particular reference to computational quantum chemistry. Modification of algorithms in the light of the very large memory available on the CRAY 2 is described, and multi-processing of programs is considered for both the CRAY XMP and CRAY 2. The overhead in multiprocessing can be reduced to a small percentage even for steps that perform extensive IO. The division of work among CPU's at different program levels is considered for various examples, and optimal levels for the division are discussed.

Key words

Supercomputers Multi-processing Vectorization 

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Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • Peter R. Taylor
    • 1
  • Charles W. BauschlicherJr.
    • 2
  1. 1.ELORET InstituteSunnyvaleUSA
  2. 2.NASA Ames Research CenterMoffett FieldUSA

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