The Parallel Implementation of a Full Configuration Interaction Program

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2003-07-01
Authors
Gan, Zhengting
Alexeev, Yuri
Gordon, Mark
Kendall, Ricky
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Ames National LaboratoryChemistry
Abstract

Both the replicated and distributed data parallel full configuration interaction (FCI) implementations are described. The implementation of the FCI algorithm is organized in a hybrid strings-integral driven approach. Redundant communication is avoided, and the network performance is further optimized by an improved distributed data interface library. Examples show linear scalability of the distributed data code on both PC and workstation clusters. The new parallel implementation greatly extends the hardware on which parallel FCI calculations can be performed. The timing data on the workstation cluster show great potential for using the new parallel FCI algorithm in expanding applications of complete active space self-consistent field applications.

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The following article appeared in Journal of Chemical Physics 119 (2003): 47, and may be found at doi:10.1063/1.1575193.

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Wed Jan 01 00:00:00 UTC 2003
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