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Fix handling of generated rotation matrix sets in parallel with the 'rotate' command #1112

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merged 5 commits into from
Oct 29, 2024

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@drroe drroe commented Oct 29, 2024

Version 6.29.6.

Previously, if a rotation matrix set was being generated (with e.g. rmsd) during trajectory processing with more than 1 MPI process, the rotate command would not properly access the correct data set elements for processes > rank 0 (data sets read in with readdata were OK). This PR fixes this behavior in parallel.

@drroe drroe self-assigned this Oct 29, 2024
@drroe drroe merged commit b41f221 into Amber-MD:master Oct 29, 2024
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@drroe drroe deleted the parallel.rotmatrix branch October 29, 2024 22:22
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