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Chemical Computations on an Attached Processor: Quantum Chemistry Applications

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Part of the book series: NATO ASI Series ((ASIC,volume 133))

Abstract

The Floating Point Systems, Inc. Model 164 (FPS-164) attached processor is a high speed, pipelined, parallel processor designed for large-scale scientific computations. Benchmark studies indicate that the FPS-164 is more than an order of magnitude faster than a DEC VAX 11/780 and comparable in speed to an IBM 3033 or CDC Cyber 175 mainframe computer. Vectorization and optimization techniques applied to electronic structure codes for the FPS-164 can lead to further improvements, e.g, GVB164, a generalized valence bond program, runs 30 to 40 times faster on the FPS-164 than on the VAX 11/780.

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References

  1. Pearson, P. K., Luccese, R. R., Miller, W. H., and Schaefer, III, H. F., 1977, in “Minicomputers and Large Scale Computation”, Ed. Lykos, P., ACS Symposium Series 57, Washington, DC, pp. 171–190.

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  9. GVB164 is the FPS-164 version of GVB2.5, written in 1982 and 1977, respectively, by R. A. Bair. These programs are extensively modified versions of GVBTWO (written by F. W. Bobrowicz and W. R. Wadt in 1973 ).

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© 1984 D. Reidel Publishing Company

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Dunning, T.H., Bair, R.A. (1984). Chemical Computations on an Attached Processor: Quantum Chemistry Applications. In: Dykstra, C.E. (eds) Advanced Theories and Computational Approaches to the Electronic Structure of Molecules. NATO ASI Series, vol 133. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6451-8_1

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  • DOI: https://doi.org/10.1007/978-94-009-6451-8_1

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-6453-2

  • Online ISBN: 978-94-009-6451-8

  • eBook Packages: Springer Book Archive

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