ACM/IEEE SC 2005 Conference (SC'05), 2005, p.24-24
2005
Details
- Autor(en) / Beteiligte
- Titel
- Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code
- Ist Teil von
- ACM/IEEE SC 2005 Conference (SC'05), 2005, p.24-24
- Ort / Verlag
- IEEE Computer Society
- Erscheinungsjahr
- 2005
- Link zum Volltext
- Quelle
- IEEE/IET Electronic Library (IEL)
- Beschreibungen/Notizen
- 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.
- Sprache
- Englisch
- Identifikatoren
- ISBN: 1595930612, 9781595930613DOI: 10.1109/SC.2005.40Titel-ID: cdi_acm_primary_1105789
- Format
- –
- Schlagworte
- Analytical models, Computational modeling, Computer simulation, 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