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Pull direction will not be updated for MPI workers #11

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BerndDoser opened this issue Oct 16, 2020 · 0 comments
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Pull direction will not be updated for MPI workers #11

BerndDoser opened this issue Oct 16, 2020 · 0 comments
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@BerndDoser
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A major difference between ThreadMPI and OpenMPI in the averaged dissociation time was reported here. Using identical seed numbers and the reproducible mode '-reprod' shows that the trajectory deviate when a new pull direction was applied. It was found that due to the following line the pull direction for the MPI workers will not be updated.

if (MASTER(cr))

@BerndDoser BerndDoser added this to the 1.1 milestone Oct 16, 2020
@BerndDoser BerndDoser added the bug Something isn't working label Oct 16, 2020
@BerndDoser BerndDoser self-assigned this Oct 16, 2020
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