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Title: | Scaling Dalton: a molecular electronic structure program |
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Author: | Aguilar, Xavier; Schliepake, Michael; Vahtras, Olav; Giménez Lucas, Judit; Laure, Erwin |
Other authors: | Universitat Politècnica de Catalunya. Departament d'Arquitectura de Computadors |
Abstract: | 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 a solution that helps to avoid the master/worker design of Dalton to become a performance bottleneck for larger process numbers and increase the parallel efficiency. |
Abstract: | Peer Reviewed |
Subject(s): | -Àrees temàtiques de la UPC::Enginyeria química::Química física::Estructura molecular -Àrees temàtiques de la UPC::Informàtica::Arquitectura de computadors::Arquitectures paral·leles -Chemistry -- Data processing -Molecular structure -Chemistry computing -Molecular electronic states -Physics computing -Quantum chemistry -Quantum theory -Química -- Informàtica -Estructura molecular |
Rights: | Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
Document type: | Article - Published version Conference Object |
Published by: | Institute of Electrical and Electronics Engineers (IEEE) |
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