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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Knowles PJ, Handy NC (1984) Chem Phys Lett 111:315
Siegbahn PEM (1984) Chem Phys Lett 109:417
Bauschlicher CW, Langhoff SR, Taylor PR, Partridge H (1986) Chem Phys Lett 126:436
Bauschlicher CW, Langhoff SR, Taylor PR, Handy NC, Knowles PJ J Chem Phys, in press
Bauschlicher CW, Langhoff SR, Partridge H, Taylor PR J Chem Phys, in press
Bauschlicher CW, Taylor PR J Chem Phys, in press
Bauschlicher CW, Taylor PR J Chem Phys, Submitted for publication
Almlöf J, Faegri K, Korsell K (1982) J Comput Chem 3:385
Lawson C, Hanson R, Kincaid D, Krogh F (1979) ACM Trans Math Software, 5:308
Partridge H: unpublished work
Bauschlicher CW, Partridge HJ: Comput Chem, submitted for publication
Liu B (1979) In: Proceedings of the 1st West Coast Theoretical Chemistry Conference. IBM San Jose (1979)
Davidson ER (1975) J Comput Phys 17: 87
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Taylor, P.R., Bauschlicher, C.W. Strategies for obtaining the maximum performance from current supercomputers. Theoret. Chim. Acta 71, 105–115 (1987). https://doi.org/10.1007/BF00526412
Received:
Revised:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00526412