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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3174

Hutter, J; Curioni, A (2005). Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code. Parallel Computing, 31(1):1-17.

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Abstract

We show teraflop performance of the fully featured ab initio molecular dynamics code CPMD on an IBM pSeries 690 cluster. A mixed distributed-memory, coarse-grained parallel approach using the MPI library and shared-memory, fine-grained parallelism using OpenMP directives is used to optimally map the algorithms on the available hardware. The top performance achieved is approximate to 20% of the peak performance and an estimated parallel efficiency of approximate to 45% on 1024 processors for a system of 1000 atoms. The main limiting factor of parallel efficiency was found to be the latency of the interconnect.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Language:English
Date:January 2005
Deposited On:26 Mar 2009 19:41
Last Modified:05 Jun 2014 13:51
Publisher:Elsevier
ISSN:0167-8191
Publisher DOI:10.1016/j.parco.2004.12.004
Citations:Web of Science®. Times Cited: 28
Google Scholar™
Scopus®. Citation Count: 33

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