[gmx-users] Running QM/MM in parallel (ORCA/GMX)

[Kunze, Micha]

Hey there,

after working through the helpful tutorials about QM/MM I now ran into a problem when it comes to run ORCA/GROMACS in parallel and I could not find anything about this in the mailing list or on the gromacs page. I can run GROMACS or ORCA in parallel and QM/MM on a single core, but not in parallel using OpenMPI. My machine complains about openmpi as soon as I try to run QM/MM, but it doesn't complain when running a MD simulation in parallel.

As a first step, could someone provide an example of how to do a parallel QM/MM run or share some experience?

Cheers,
Micha

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Micha BA Kunze
PhD Student

Institute of Structural and Molecular Biology
Division of Biosciences
University College London
Gower Steet
London, WC1E 6BT
UK

Mail: micha.kunze.10 at ucl.ac.uk