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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.
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.
gromacs-ramd/src/gromacs/ramd/ramd.cpp
Line 28 in 224d09e
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