An evaluation of parallel numerical hessian calculations

Authors:
Mark S. Staveley;Raymond A. Poirier;Sharene D. Bungay
Affiliations:
Department of Computer Science and Department of Chemistry, Memorial University of Newfoundland, St. John’s, NL, Canada;Department of Computer Science and Department of Chemistry, Memorial University of Newfoundland, St. John’s, NL, Canada;Department of Computer Science and Department of Chemistry, Memorial University of Newfoundland, St. John’s, NL, Canada
Venue:
HPCS'09 Proceedings of the 23rd international conference on High Performance Computing Systems and Applications
Year:
2009

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Abstract

The calculation of the Hessian (or force constant matrix), is an important part of geometry optimization calculations. The process of calculating the Hessian can be demanding in both computational time and resources. Even though many computational chemistry software packages make use of numerical Hessian calculations, very little has been published with respect to the performance and accuracy traits of this type of calculation. This paper presents the following: a comparison of different parallelization methods as they are applied to the numerical Hessian calculation; the accuracy of the results produced by these different parallelization methods; and an evaluation that compares the performance of the numerical Hessian parallel algorithm on different system configurations.