Scalability analysis of Dalton, a molecular structure program
2013 (English)In: Future generations computer systems, ISSN 0167-739X, Vol. 29, no 8, 2197-2204 p.Article in journal (Refereed) Published
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/worker design of Dalton to become a performance bottleneck for larger process numbers. With these improvements we obtain speedups of 4x, increasing the parallel efficiency of the code and being able to run in it in a much bigger number of cores.
Place, publisher, year, edition, pages
2013. Vol. 29, no 8, 2197-2204 p.
Performance analysis, Optimization, Scalability
Research subject SRA - E-Science (SeRC)
IdentifiersURN: urn:nbn:se:kth:diva-136200DOI: 10.1016/j.future.2013.04.013ISI: 000326613400028ScopusID: 2-s2.0-84886093468OAI: oai:DiVA.org:kth-136200DiVA: diva2:675573
FunderSwedish e‐Science Research Center
QC 201312162013-12-042013-12-042013-12-16Bibliographically approved