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High performance computing in chemistry and massively parallel computers: A simple transition?


  • Pacific Northwest Laboratory is operated by Battelle Memorial Institute for U.S. Department of Energy (DOE) under Contract DE-AC06-76RLO1830.


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.

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