Theoretica chimica acta

, Volume 72, Issue 4, pp 237–251 | Cite as

Storage management strategies in large-scale quantum dynamics calculations

  • David W. Schwenke
  • Kenneth Haug
  • Donald G. Truhlar
  • Roland H. Schweitzer
  • John Z. H. Zhang
  • Yan Sun
  • Donald J. Kouri
Article

Abstract

We discuss the computational strategies related to memory and disk storage and to data movement between memory and disk in large-scale quantum dynamics calculations. The discussion includes practical implementations of various strategies for handling large data sets on various supercomputer architectures.

Key words

Quantum mechanical dynamics calculations Supercomputers Storage management Computer memory 

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Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • David W. Schwenke
    • 1
  • Kenneth Haug
    • 1
  • Donald G. Truhlar
    • 1
  • Roland H. Schweitzer
    • 2
    • 3
  • John Z. H. Zhang
    • 4
  • Yan Sun
    • 4
  • Donald J. Kouri
    • 4
  1. 1.Department of Chemistry and Supercomputer InstituteUniversity of MinnesotaMinneapolisUSA
  2. 2.ETA Systems, Inc.St. PaulUSA
  3. 3.Minnesota Supercomputer CenterMinneapolisUSA
  4. 4.Departments of Chemistry and PhysicsUniversity of HoustonHoustonUSA

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