Quantized bounding volume hierarchies for neighbor search in molecular simulations on graphics processing units
In: Computational Materials Science, Jg. 164 (2019-06-01), S. 139-146
Online
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Zugriff:
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.
28 pages, 8 figures
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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. ; Truskett, Thomas M. ; Statt, Antonia ; Panagiotopoulos, Athanassios Z. ; Madutsa, Felix |
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Zeitschrift: | Computational Materials Science, Jg. 164 (2019-06-01), S. 139-146 |
Veröffentlichung: | Elsevier BV, 2019 |
Medientyp: | unknown |
ISSN: | 0927-0256 (print) |
DOI: | 10.1016/j.commatsci.2019.04.004 |
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