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Scalability analysis of Dalton, a molecular structure program

Autor
Aguilar, X.; Schliephake, M.; Vahtras, O.; Gimenez, J.; Laure, E.
Tipus d'activitat
Article en revista
Revista
Future generation computer systems
Data de publicació
2013-10
Volum
29
Número
8
Pàgina inicial
2197
Pàgina final
2204
DOI
https://doi.org/10.1016/j.future.2013.04.013 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/20601 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0167739X13000733 Obrir en finestra nova
Resum
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 performance characterization and optimization of Dalton. We also propose a solution to avoid the master/wo...
Citació
Aguilar, X. [et al.]. Scalability analysis of Dalton, a molecular structure program. "Future generation computer systems", Octubre 2013, vol. 29, núm. 8, p. 2197-2204.
Paraules clau
Optimization, Performance analysis, Scalability

Participants

  • Aguilar, Xavier  (autor)
  • Schliephake, Michael  (autor)
  • Vahtras, Olav  (autor)
  • Gimenez Lucas, Judit  (autor)
  • Laure, Erwin  (autor)