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

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)237-251
Number of pages15
JournalTheoretica Chimica Acta
Volume72
Issue number4
DOIs
StatePublished - Nov 1 1987

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Keywords

  • Computer memory
  • Quantum mechanical dynamics calculations
  • Storage management
  • Supercomputers

ASJC Scopus subject areas

  • Chiropractics

Cite this

Schwenke, D. W., Haug, K., Truhlar, D. G., Schweitzer, R. H., Zhang, J. Z. H., Sun, Y., & Kouri, D. J. (1987). Storage management strategies in large-scale quantum dynamics calculations. Theoretica Chimica Acta, 72(4), 237-251. https://doi.org/10.1007/BF00529029