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Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code


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.

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.

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:January 2005
Deposited On:26 Mar 2009 19:41
Last Modified:19 Feb 2018 19:53
Publisher:Elsevier
ISSN:0167-8191
OA Status:Green
Publisher DOI:https://doi.org/10.1016/j.parco.2004.12.004

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