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

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 Materia...

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Hauptverfasser:	Gygi, Francois, Yates, Robert K., Lorenz, Juergen, Draeger, Erik W., Franchetti, Franz, Ueberhuber, Christoph W., Supinski, Bronis R. de, Kral, Stefan, Gunnels, John A., Sexton, James C.
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	Analytical models Applied computing > Physical sciences and engineering > Chemistry Computational modeling Computer simulation Computer systems organization > Architectures > Distributed architectures > Grid computing Computer systems organization > Architectures > Parallel architectures > Multicore architectures Computer systems organization > Architectures > Serial architectures > Superscalar architectures Computing methodologies > Modeling and simulation > Simulation types and techniques > Massively parallel and high-performance simulations Computing methodologies > Parallel computing methodologies > Parallel algorithms Concurrent computing Electronic structure. Molecular Dynamics. Ab initio simulations. First-principles simulations. Parallel computing. BlueGene/L Equations Government Laboratories Large-scale systems Materials science and technology Scientific computing Software and its engineering > Software organization and properties > Software system structures > Distributed systems organizing principles > Grid computing Theory of computation > Design and analysis of algorithms > Parallel algorithms
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Zusammenfassung:	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.
DOI:	10.1109/SC.2005.40