Improving the performance of tensor matrix vector multiplication in cumulative reaction probability based quantum chemistry codes

  • Authors:
  • Dinesh Kaushik;William Gropp;Michael Minkoff;Barry Smith

  • Affiliations:
  • Argonne National Laboratory, Argonne, IL;University of Illinois Urbana-Champaign, Urbana, IL;Argonne National Laboratory, Argonne, IL;Argonne National Laboratory, Argonne, IL

  • Venue:
  • HiPC'08 Proceedings of the 15th international conference on High performance computing
  • Year:
  • 2008

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Abstract

Cumulative reaction probability (CRP) calculations providea viable computational approach to estimate reaction rate coefficients.However, in order to give meaningful results these calculations shouldbe done in many dimensions (ten to fifteen). This makes CRP codesmemory intensive. For this reason, these codes use iterative methods tosolve the linear systems, where a good fraction of the execution timeis spent on matrix-vector multiplication. In this paper, we discuss thetensor product form of applying the system operator on a vector. Thisapproach shows much better performance and provides huge savings inmemory as compared to the explicit sparse representation of the systemmatrix.