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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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.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Dewey Decimal Classification:||540 Chemistry|
|Deposited On:||26 Mar 2009 19:41|
|Last Modified:||05 Apr 2016 12:26|
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