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HITS-MCM / gromacs-ramd

Random Acceleration Molecular Dynamics in GROMACS
GNU Lesser General Public License v2.1
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The simulation is not terminated after the ligand has exited the binding site using MPI #37

Closed BerndDoser closed 4 months ago

BerndDoser commented 4 months ago

Only the MPI master process terminates, while the MPI slave processes keep running indefinitely.

https://github.com/BerndDoser/gromacs-ramd/blob/133a67e02341206a17fd48ffb6bd01811c1d6acc/src/gromacs/ramd/ramd.cpp#L227