Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code

Authors

  • Christoph van Wüllen

    Corresponding author
    1. Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Straßs e, 67663 Kaiserslautern, Germany
    • Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Straßs e, 67663 Kaiserslautern, Germany
    Search for more papers by this author

Abstract

The programs ESCF, EGRAD, and AOFORCE are parts of the TURBOMOLE program package and compute excited-state properties and ground-state geometric hessians, respectively, for Hartree-Fock and density functional methods. The range of applicability of these programs has been extended by allowing them to use all CPU cores on a given node in parallel. The parallelization strategy is not new and duplicates what is standard today in the calculation of ground-state energies and gradients. The focus is on how this can be achieved without needing extensive modifications of the existing serial code. The key ingredient is to fork off worker processes with separated address spaces as they are needed. Test calculations on a molecule with about 80 atoms and 1000 basis functions show good parallel speedup up to 32 CPU cores. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011

Ancillary