Name
Title | ||
|---|---|---|
Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code |
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. |
Year | DOI | Venue |
|---|---|---|
2005 | 10.1109/SC.2005.40 | SC |
Keywords | Field | DocType |
plane waves,quantum mechanics,materials science,scientific computing,parallel computer,kohn sham,parallel systems,electronic structure,first principle,molecular dynamic | Supercomputer,Computer science,Parallel computing,Computational science,Molecular dynamics,Scaling | Conference |
ISBN | Citations | PageRank |
1-59593-061-2 | 24 | 2.51 |
References | Authors | |
5 | 10 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| François Gygi | 1 | 108 | 15.65 |
| Robert K. Yates | 2 | 45 | 5.16 |
| Juergen Lorenz | 3 | 74 | 9.73 |
| Erik W. Draeger | 4 | 68 | 9.57 |
| Franz Franchetti | 5 | 974 | 88.39 |
| Christoph W Ueberhuber | 6 | 109 | 15.89 |
| de Supinski, Bronis R. | 7 | 2667 | 154.44 |
| Stefan Kral | 8 | 71 | 9.97 |
| John A. Gunnels | 9 | 717 | 83.20 |
| James C. Sexton | 10 | 64 | 7.04 |