Title :
A distributed data implementation of parallel full CI program
Author :
Gan, Zhengting ; Alexeev, Yuri ; Kendall, Ricky A. ; Gordon, Mark S.
Author_Institution :
Scalable Comput. Lab., Ames Lab. USDOE, IA, USA
Abstract :
A distributed data parallel full CI program is described The implementation of the FCI algorithm is organized in a combined Cl driven approach With extra computation we were able to avoid redundant communication, and convert the collective communication into more efficient point-to-point communication. The network performance is further optimized by improved DDI library. Examples show very good speedup performance on 16 node PC clusters. The application of the code is also demonstrated.
Keywords :
Schrodinger equation; configuration interactions; eigenvalues and eigenfunctions; parallel programming; DDI library; Hamiltonian matrix; Schrodinger equation; distributed data parallel program; eigenvalue problem; full configuration interaction; network performance; Chemistry; Clustering algorithms; Computer science; Concurrent computing; Distributed computing; Eigenvalues and eigenfunctions; Laboratories; Libraries; Sparse matrices; USA Councils;
Conference_Titel :
Cluster Computing, 2002. Proceedings. 2002 IEEE International Conference on
Print_ISBN :
0-7695-2066-9
DOI :
10.1109/CLUSTR.2002.1137786
