Harvesting graphics power for MD simulations
| Autor: | Axel Arnold, S.F. Portegies Zwart, R.G. Belleman, J. A. van Meel, Daan Frenkel |
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| Přispěvatelé: | Molecular Simulations (HIMS, FNWI), Computational Science Lab (IVI, FNWI) |
| Rok vydání: | 2008 |
| Předmět: |
Fold (higher-order function)
random number generator Computer science General Chemical Engineering FOS: Physical sciences Parallel computing Condensed Matter - Soft Condensed Matter Software_PROGRAMMINGTECHNIQUES 01 natural sciences CUDA 0103 physical sciences Code (cryptography) General Materials Science Graphics 010306 general physics ComputingMethodologies_COMPUTERGRAPHICS Number generator 010304 chemical physics GPGPU General Chemistry Scheikunde Condensed Matter Physics FLOPS Power (physics) Condensed Matter - Other Condensed Matter molecular dynamics simulation Modeling and Simulation Soft Condensed Matter (cond-mat.soft) Information Systems Other Condensed Matter (cond-mat.other) |
| Zdroj: | Molecular Simulation, 34(3), 259-266. Taylor and Francis Ltd. Molecular Simulation, 34(3), 259. Taylor & Francis |
| ISSN: | 0892-7022 1029-0435 |
| Popis: | We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA GeForce 8800 GTX. Results for two MD algorithms suitable for short-ranged and long-ranged interactions, and a congruential shift random number generator are presented. The performance of the GPU's is compared to their main processor counterpart. We achieve speedups of up to 80, 40 and 150 fold, respectively. With newest generation of GPU's one can run standard MD simulations at 10^7 flops/$. 12 pages, 5 figures. Submitted to Mol. Sim |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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