BoxResize MPI
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Xinyan Yang
Dec 5, 2023, 10:22:55 AM12/5/23
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Hi,
In the documentation of BoxResize, it is mentioned "Rescaling particles fails in HPMC simulations with more than one MPI rank." Does it mean MPI-version hoomd does not support BoxResize in HPMC? I tested BoxResize with 9 ranks in HPMC. It seems the box did get rescaled. So I'm a little bit confused.
Best,
Xinyan
Xinyan Yang
Dec 5, 2023, 1:30:34 PM12/5/23
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It seems a lot of overlaps are introduced for multi-cores. Is that the problem with doing BoxResize with more than one MPI rank in HPMC?
Joshua Anderson
Dec 5, 2023, 2:55:41 PM12/5/23
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Xinyan,
The message you quote from the documentation refers to this issue: https://github.com/glotzerlab/hoomd-blue/issues/568. The box is rescaled, but the particles are shifted as well as scaled.
You should always expect BoxResize to introduce overlaps regardless of the number of MPI ranks. To reject box changes that would introduce overlaps, use QuickCompress or BoxMC.
------
Joshua A. Anderson, Ph.D.
Research Area Specialist, Chemical Engineering, University of Michigan
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Joshua Anderson
Dec 5, 2023, 2:56:45 PM12/5/23
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Xinyan,
The box is rescaled, but the particles are shifted as well as scaled. See https://github.com/glotzerlab/hoomd-blue/issues/568 for a description of the issue.
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Joshua A. Anderson, Ph.D.
Research Area Specialist, Chemical Engineering, University of Michigan
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Xinyan Yang
Dec 5, 2023, 3:21:15 PM12/5/23
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I see. Thank you!
To view this discussion on the web visit https://groups.google.com/d/msgid/hoomd-users/3E5A65E6-49AA-4D7A-B895-8ED663C2188C%40umich.edu.
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