| Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code. | |
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MedLine Citation:
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PMID: 21387346 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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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. |
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Authors:
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Christoph van Wüllen |
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Publication Detail:
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Type: Journal Article Date: 2010-11-29 |
Journal Detail:
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Title: Journal of computational chemistry Volume: 32 ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2011 Apr |
Date Detail:
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Created Date: 2011-03-09 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: United States |
Other Details:
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Languages: eng Pagination: 1195-201 Citation Subset: IM |
Copyright Information:
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Copyright © 2010 Wiley Periodicals, Inc. |
Affiliation:
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Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Straßs e, 67663 Kaiserslautern, Germany. vanwullen@chemie.uni-kl.de. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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