We demonstrate that the Qbox code supports unprecedented large-scale First-Principles Molecular Dynamics (FPMD) applications on the BlueGene/L supercomputer. Qbox is an FPMD implementation specifically designed for large-scale parallel platforms such as BlueGene/L. Strong scaling tests for a Materials Science application show an 86% scaling efficiency between 1024 and 32,768 CPUs. Measurements of performance by means of hardware counters show that 36% of the peak FPU performance can be attained.

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Published In

SC '05: Proceedings of the 2005 ACM/IEEE conference on Supercomputing

November 2005

829 pages

ISBN:1595930612

General Chair:
William Kramer

Publisher

IEEE Computer Society

United States

Publication History

Published: 12 November 2005

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Author Tag

Electronic structure. Molecular Dynamics. Ab initio simulations. First-principles simulations. Parallel computing. BlueGene/L.

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SC '05

Sponsor:

SIGARCH
IEEE-CS

SC '05: International Conference for High Performance Computing, Networking, Storage and Analysis

November 12 - 18, 2005

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SC '05 Paper Acceptance Rate 62 of 260 submissions, 24%;

Overall Acceptance Rate 1,516 of 6,373 submissions, 24%

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Bhatele AJain NMubarak MGamblin TJin DLiu JKale L(2019)Analyzing Cost-Performance Tradeoffs of HPC Network Designs under Different Constraints using SimulationsProceedings of the 2019 ACM SIGSIM Conference on Principles of Advanced Discrete Simulation10.1145/3316480.3325516(1-12)Online publication date: 29-May-2019
https://dl.acm.org/doi/10.1145/3316480.3325516
Jain NBhatele AHowell LBöhme DKarlin ILeón EMubarak MWolfe NGamblin TLeininger MMohr BRaghavan P(2017)Predicting the performance impact of different fat-tree configurationsProceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis10.1145/3126908.3126967(1-13)Online publication date: 12-Nov-2017
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Holmes DMohror KGrant RSkjellum ASchulz MBland WSquyres JDongarra JHolmes DCollis ALarsson Träff JSmith L(2016)MPI SessionsProceedings of the 23rd European MPI Users' Group Meeting10.1145/2966884.2966915(121-129)Online publication date: 25-Sep-2016
https://dl.acm.org/doi/10.1145/2966884.2966915
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De Supinski BSchulz MBulatov VCabot WChan BCook ADraeger EGlosli JGreenough JHenderson KKubota ALouis SMiller BPatel MSpelce TStreitz FWilliams PYates RYoo AAlmasi GBhanot GGara AGunnels JGupta MMoreira JSexton JWalkup BArcher CGygi FGermann TKadau KLomdahl PRendleman CWelcome MMclendon WHendrickson BFranchetti FKral SLorenz JÜberhuber CChow EÇatalyürek Ü(2008)BlueGene/L applicationsInternational Journal of High Performance Computing Applications10.1177/109434200708502522:1(33-51)Online publication date: 1-Feb-2008
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