Skip to main content
SpringerLink
Log in

Storage management strategies in large-scale quantum dynamics calculations

  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Schwenke DW, Truhlar DG (1985) In: Numrich RW (ed) Supercomputer applications. Plenum Press, New York, p 295

    Google Scholar 

  2. Schwenke DW, Truhlar DG (1985) In: Cray Research Inc Science and Engineering Symposium. Minneapolis

  3. Schwenke DW, Truhlar DG (1986) Supercomputer simulations in chemistry. Springer, Berlin Heidelberg New York Tokyo, p 165

    Google Scholar 

  4. Schwenke DW, Truhlar DG, Coltrin ME (1986) First Symposium on Computational Chemistry on Cray Supercomputers, Minneapolis

  5. Schwenke DW, Truhlar DG (1987) Theor Chim Acta 71:1

    Google Scholar 

  6. Schwenke DW, Truhlar DG (1987) J Comput Chem, in press

  7. Schwenke DW, Truhlar DG, Coltrin ME (1987) J Chem Phys, in press

  8. Schwenke DW, Truhlar DG (1987) Theor Chim Acta, 72:1–12

    Google Scholar 

  9. Schwenke DW, Truhlar DG, Kouri DJ (1987) J Chem Phys 86:1646

    Google Scholar 

  10. Haug K, Schwenke DW, Shima Y, Truhlar DG, Zhang JZH, Kouri DJ (1986) J Phys Chem 90:6757

    Google Scholar 

  11. Zhang JZH, Kouri DJ, Haug K, Schwenke DW, Shima Y, Truhlar DG (1987) J Chem Phys, in press

  12. Haug K, Schwenke DW, Truhlar DG, Zhang Y, Zhang JZH, Kouri DJ (1987) J Chem Phys, 87:1892

    Google Scholar 

  13. Zhang JZH, Zhang Y, Kouri DJ, Haug K, Schwenke DW, Truhlar DG (1987) Faraday Discuss Chem Soc, 84, in press

  14. Rabitz H (1972) J Chem Phys 57:1718

    Google Scholar 

  15. Zarur G, Rabitz H (1973) J Chem Phys 59:943

    Google Scholar 

  16. Pack RT (1974) J Chem Phys 60:633

    Google Scholar 

  17. McGuire P, Kouri DJ (1974) J Chem Phys 60:2488

    Google Scholar 

  18. Rabitz H (1975) J Chem Phys 63:5208

    Google Scholar 

  19. Light JC, Walker RB (1976) J Chem Phys 65:4272

    Google Scholar 

  20. Mullaney NA (1979) PhD thesis. University of Minnesota, Minneapolis

    Google Scholar 

  21. Truhlar DG, Harvey NM, Onda K, Brandt MA (1979) In: Thomas L (ed) Algorithms and computer codes for atomic and molecular scattering theory, vol 1. National Resource for Computation in Chemistry, Lawrence Berkeley Laboratory, Berkeley, p 220

    Google Scholar 

  22. Bellman R, Kalaba R (1956) Proc Natl Acad Sci 42:629

    Google Scholar 

  23. Bellman R, Kalaba R, Wing GM (1960) J Math Phys 1:280

    Google Scholar 

  24. Bellman R, Kalaba R, Wing GM (1960) Proc Natl Acad Sci 46:1646

    Google Scholar 

  25. Secrest D (1979) In: Bernstein RB (ed) Atom-molecule collision theory. Plenum Press, New York, p 265

    Google Scholar 

  26. Staszewska G, Truhlar DG (1987) J Chem Phys 86:2793

    Google Scholar 

  27. Schwenke DW, Haug K, Zhao M, Truhlar DG, Sun Y, Zhang JZH, Kouri DJ, unpublished

  28. Hamilton IP, Light JC (1986) J Chem Phys 84:306

    Google Scholar 

  29. Mowrey RC, Kouri DJ (1986) J Chem Phys 84:6466

    Google Scholar 

  30. Kouri DJ, Mowrey RC (1987) J Chem Phys 86:2087

    Google Scholar 

  31. Mowrey RC, Bowen HF, Kouri DJ (1987) J Chem Phys 86:2441

    Google Scholar 

  32. Sun Y, Mowrey RC, Kouri DJ (1987) J Chem Phys, 87:339

    Google Scholar 

  33. Mowrey RC, Sun Y, Kouri DJ, Truhlar DG: work in progress

Download references

Author information

Author notes

  1. David W. Schwenke

    Present address: NASA Ames Research Center, Moffett Field, 94035, CA, USA

  2. John Z. H. Zhang

    Present address: Department of Chemistry, University of California, 94720, Berkeley, CA, USA

Authors and Affiliations

  1. Department of Chemistry and Supercomputer Institute, University of Minnesota, 55455, Minneapolis, MN, USA

    David W. Schwenke, Kenneth Haug & Donald G. Truhlar

  2. ETA Systems, Inc., 1450 Energy Park Drive, 55108, St. Paul, MN, USA

    Roland H. Schweitzer

  3. Minnesota Supercomputer Center, 1200 Washington Avenue South, 55415, Minneapolis, MN, USA

    Roland H. Schweitzer

  4. Departments of Chemistry and Physics, University of Houston, 77004, Houston, TX, USA

    John Z. H. Zhang, Yan Sun & Donald J. Kouri

Authors
  1. David W. Schwenke
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Kenneth Haug
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Donald G. Truhlar
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Roland H. Schweitzer
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. John Z. H. Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Yan Sun
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Donald J. Kouri
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Schwenke, D.W., Haug, K., Truhlar, D.G. et al. Storage management strategies in large-scale quantum dynamics calculations. Theoret. Chim. Acta 72, 237–251 (1987). https://doi.org/10.1007/BF00529029

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00529029

Key words

Search

Navigation