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High performance computing in chemistry and massively parallel computers: A simple transition?
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 769–779, 13/20 March 1993
How to Cite
Kendall, R. A. (1993), High performance computing in chemistry and massively parallel computers: A simple transition?. Int. J. Quantum Chem., 48: 769–779. doi: 10.1002/qua.560480869
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 27 MAY 1993
A review of the various problems facing any software developer targeting massively parallel processing (MPP) systems is presented. Issues specific to computational chemistry application software will also be outlined. Computational chemistry software ported to and designed for the Intel Touchstone Delta Supercomputer will be discussed. Recommendations for future directions will also be made. © 1993 John Wiley & Sons, Inc.