Quantized bounding volume hierarchies for neighbor search in molecular simulations on graphics processing units
In: Computational Materials Science 164, 139-146 (2019); (2019)
Online
report
We present an algorithm for neighbor search in molecular simulations on graphics processing units (GPUs) based on bounding volume hierarchies (BVHs). The BVH is compressed into a low-precision, quantized representation to increase the BVH traversal speed compared to a previous implementation. We find that neighbor search using the quantized BVH is roughly two to four times faster than current state-of-the-art methods using uniform grids (cell lists) for a suite of benchmarks for common molecular simulation models. Based on the benchmark results, we recommend using the BVH instead of a single cell list for neighbor list generation in molecular simulations on GPUs.
Comment: 28 pages, 8 figures
| Titel: |
Quantized bounding volume hierarchies for neighbor search in molecular simulations on graphics processing units
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| Autor/in / Beteiligte Person: | Howard, Michael P. ; Statt, Antonia ; Madutsa, Felix ; Truskett, Thomas M. ; Panagiotopoulos, Athanassios Z. |
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| Quelle: | Computational Materials Science 164, 139-146 (2019); (2019) |
| Veröffentlichung: | 2019 |
| Medientyp: | report |
| DOI: | 10.1016/j.commatsci.2019.04.004 |
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