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Scalability analysis of Dalton, a molecular structure program
KTH, Skolan för datavetenskap och kommunikation (CSC), High Performance Computing and Visualization (HPCViz). KTH, Centra, SeRC - Swedish e-Science Research Centre.ORCID-id: 0000-0001-9693-6265
KTH, Skolan för datavetenskap och kommunikation (CSC), High Performance Computing and Visualization (HPCViz). KTH, Skolan för datavetenskap och kommunikation (CSC), Centra, Parallelldatorcentrum, PDC. KTH, Centra, SeRC - Swedish e-Science Research Centre.ORCID-id: 0000-0002-5415-1248
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. KTH, Skolan för datavetenskap och kommunikation (CSC), Centra, Parallelldatorcentrum, PDC. KTH, Centra, SeRC - Swedish e-Science Research Centre.ORCID-id: 0000-0002-9123-8174
Vise andre og tillknytning
2013 (engelsk)Inngår i: Future generations computer systems, ISSN 0167-739X, E-ISSN 1872-7115, Vol. 29, nr 8, s. 2197-2204Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2013. Vol. 29, nr 8, s. 2197-2204
Emneord [en]
Performance analysis, Optimization, Scalability
HSV kategori
Forskningsprogram
SRA - E-vetenskap (SeRC)
Identifikatorer
URN: urn:nbn:se:kth:diva-136200DOI: 10.1016/j.future.2013.04.013ISI: 000326613400028Scopus ID: 2-s2.0-84886093468OAI: oai:DiVA.org:kth-136200DiVA, id: diva2:675573
Forskningsfinansiär
Swedish e‐Science Research Center
Merknad

QC 20131216

Tilgjengelig fra: 2013-12-04 Laget: 2013-12-04 Sist oppdatert: 2017-12-06bibliografisk kontrollert

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