Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code

Author

Gygi, François ; Yates, Robert K. ; Lorenz, Juergen ; Draeger, Erik W. ; Franchetti, Franz ; Ueberhuber, Christoph W. ; De Supinski, Bronis R. ; Kral, Stefan ; Gunnels, John A. ; Sexton, James C.

Author_Institution

Lawrence Livermore National Laboratory

fYear

2005

fDate

12-18 Nov. 2005

Firstpage

24

Lastpage

24

Abstract

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.

Keywords

Electronic structure. Molecular Dynamics. Ab initio simulations. First-principles simulations. Parallel computing. BlueGene/L.; Analytical models; Computational modeling; Computer simulation; Concurrent computing; Equations; Government; Laboratories; Large-scale systems; Materials science and technology; Scientific computing; Electronic structure. Molecular Dynamics. Ab initio simulations. First-principles simulations. Parallel computing. BlueGene/L.;

fLanguage

English

Publisher

ieee

Conference_Titel

Supercomputing, 2005. Proceedings of the ACM/IEEE SC 2005 Conference

Print_ISBN

1-59593-061-2

Type

conf

DOI

10.1109/SC.2005.40

Filename

1559976