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.
https://github.com/HITS-MCM/gromacs-ramd/blob/224d09e2bb58bd8f523eb007f085b05b66fb6a21/src/gromacs/ramd/ramd.cpp#L28