Scaling Dalton, a molecular electronic structure program
2011 (English)In: Seventh International Conference on e-Science, e-Science 2011, 5-8 December 2011, Stockholm, Sweden, IEEE conference proceedings, 2011, 256-262 p.Conference paper (Refereed)
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. 256-262 p.
Chemistry, Image color analysis, Libraries, Measurement, Optimization, Quantum mechanics, Wave functions
IdentifiersURN: urn:nbn:se:kth:diva-50421DOI: 10.1109/eScience.2011.43ScopusID: 2-s2.0-84856350618ISBN: 978-1-4577-2163-2OAI: oai:DiVA.org:kth-50421DiVA: diva2:461904
Seventh International Conference on e-Science, e-Science 2011, 5-8 December 2011, Stockholm, Sweden
FunderSwedish e‐Science Research Center, OpCoReSEU, FP7, Seventh Framework Programme, INFSO RI-261523Swedish e‐Science Research Center
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