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2011 (English)In: Seventh International Conference on e-Science, e-Science 2011, 5-8 December 2011, Stockholm, Sweden, IEEE conference proceedings, 2011, p. 256-262Conference paper, Published paper (Refereed)
Abstract [en]
Dalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is specialized and has a leading position in calculation of molecular properties with a large world-wide user community (over 2000 licenses issued). In this paper, we present a characterization and performance optimization of Dalton that increases the scalability and parallel efficiency of the application. We also propose asolution that helps to avoid the master/worker design of Daltonto become a performance bottleneck for larger process numbers and increase the parallel efficiency.
Place, publisher, year, edition, pages
IEEE conference proceedings, 2011
Keywords
Chemistry, Image color analysis, Libraries, Measurement, Optimization, Quantum mechanics, Wave functions
National Category
Computer Sciences
Identifiers
urn:nbn:se:kth:diva-50421 (URN)10.1109/eScience.2011.43 (DOI)2-s2.0-84856350618 (Scopus ID)978-1-4577-2163-2 (ISBN)
Conference
Seventh International Conference on e-Science, e-Science 2011, 5-8 December 2011, Stockholm, Sweden
Funder
Swedish e‐Science Research Center, OpCoReSEU, FP7, Seventh Framework Programme, INFSO RI-261523Swedish e‐Science Research Center
Note
Copyright 2011 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other users, including reprinting/ republishing this material for advertising or promotional purposes, creating new collective works for resale or redistribution to servers or lists, or reuse of any copyrighted components of this work in other works. QC 201201102012-01-102011-12-052018-01-12Bibliographically approved