Scaling Dalton: a molecular electronic structure program
Document typeConference report
PublisherInstitute of Electrical and Electronics Engineers (IEEE)
Rights accessRestricted access - publisher's policy
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.
CitationAguilar, X. [et al.]. Scaling Dalton: a molecular electronic structure program. A: IEEE International Conference on e-Science. "eScience 2011: 7th IEEE International Conference on e-Science: 5th-8th December 2011: Stockholm, Sweden". Stockholm: Institute of Electrical and Electronics Engineers (IEEE), 2011, p. 256-262.
|Scaling Dalton, ... nic Structure Program .pdf||Scaling Dalton, A Molecular Electronic Structure Program .pdf||2.106Mb||Restricted access|