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GROMACS 4.6 heterogenous CPU-GPU acceleration

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NIAID Data Ecosystem2026-03-08 收录
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Control and data-flow of the heterogeneus parallelization in GROMACS 4.6. The diagram illustrates both normal MD steps (black lines) as well as those steps in which the pair-search and domain-decomposition is carried out (blue). In the latter, the additional transfer of the pair list from the CPU to the GPU and a subsequent pruning done in the CUDA kernel is also indicated.

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2014-03-23
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