The Distributed Data Interface in GAMESS

Date
2000-06-09
Authors
Gordon, Mark
Schmidt, Michael W.
Bode, Brett M.
Gordon, Mark S.
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Elsevier
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Chemistry
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Ames Laboratory
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ChemistryAmes Laboratory
Abstract
The Distributed Data Interface to permit storage of large data arrays in the aggregate memory of distributed memory, message passing computer systems is described. The design of this relatively small library is discussed, in regard to its implementation over SHMEM, MPI-1, or socket based message libraries. The good performance of a MP2 program using DDI is demonstrated on both PC and workstation cluster computers, and some details of the resulting message traffic are presented.
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This article is published as Fletcher, Graham D., Michael W. Schmidt, Brett M. Bode, and Mark S. Gordon. "The distributed data interface in GAMESS." Computer Physics Communications 128, no. 1-2 (2000): 190-200. DOI: 10.1016/S0010-4655(00)00073-4. Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.
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