Chemistry, Ames Laboratory
Journal or Book Title
Journal of Chemical Physics
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.
Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Gan, Zhengting; Alexeev, Yuri; Gordon, Mark S.; and Kendall, Ricky A., "The Parallel Implementation of a Full Configuration Interaction Program" (2003). Ames Laboratory Publications. 326.