A high-level approach to synthesis of high-performance codes for quantum chemistry

Authors:
Gerald Baumgartner;David E. Bernholdt;Daniel Cociorva;Robert Harrison;So Hirata;Chi-Chung Lam;Marcel Nooijen;Russell Pitzer;J. Ramanujam;P. Sadayappan
Affiliations:
Ohio State University;Oak Ridge National Laboratory;Ohio State University;Pacific Northwest National Laboratory;Pacific Northwest National Laboratory;Ohio State University;Princeton University;Ohio State University;Louisiana State University;Ohio State University
Venue:
Proceedings of the 2002 ACM/IEEE conference on Supercomputing
Year:
2002

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Abstract

This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system, that transforms a high-level specification of the computation into high-performance parallel code, tailored to the characteristics of the target architecture. An example from computational chemistry is used to illustrate how different code structures are generated under different assumptions of available memory on the target computer.