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Hello, In case we have very large system with millions of particles and thousands of frames, is there a way to speed up hydrogen bond analysis? Like using parallel computations such as GPU, multithread CPU or MPI? Best regards, |
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H-bond analysis is parallelized since release 2.8.0 (see #4664 and PR #4718). See Using parallelization for built-in analysis runs to learn how to run in parallel (supports multiprocessing and dask, i.e. CPUs). |
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There's a bit more information on how parallelization works and in @marinegor 's blog post GSoC 2023 - Implementation of parallel analysis in MDAnalysis |
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Thank you for the information! |
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H-bond analysis is parallelized since release 2.8.0 (see #4664 and PR #4718).
See Using parallelization for built-in analysis runs to learn how to run in parallel (supports multiprocessing and dask, i.e. CPUs).