Parallelization of general matrix multiply routines using OpenMP

Authors:
Jonathan L. Bentz;Ricky A. Kendall
Affiliations:
Scalable Computing Laboratory, Ames Laboratory, U.S. DOE, Department of Computer Science, Iowa State University, Ames, IA;Scalable Computing Laboratory, Ames Laboratory, U.S. DOE, Department of Computer Science, Iowa State University, Ames, IA
Venue:
WOMPAT'04 Proceedings of the 5th international conference on OpenMP Applications and Tools: shared Memory Parallel Programming with OpenMP
Year:
2004

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Abstract

An application programmer interface (API) is developed to facilitate, via OpenMP, the parallelization of the double precision general matrix multiply routine called from within GAMESS [1] during the execution of the coupled-cluster module for calculating physical properties of molecules. Results are reported using the ATLAS library and the Intel MKL on an Intel machine, and using the ESSL and the ATLAS library on an IBM SP.