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A hybrid algorithm for parallel molecular dynamics simulations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Mangiardi, Chris M. Meyer, Renate |
| Copyright Year | 2018 |
| Abstract | This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization approach. The goal of the work is to enable efficient simulations of very large (tens of millions of atoms) and inhomogeneous systems on many-core processors with hundreds or thousands of cores and SIMD units with large vector sizes. In order to test the efficiency of the method, simulations of a variety of configurations with up to 74 million atoms have been performed. Results are shown that were obtained on multi-core systems with Sandy Bridge and Haswell processors as well as systems with Xeon Phi many-core processors. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://export.arxiv.org/pdf/1611.00075 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
