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

Christoph Riplinger cri at thch.uni-bonn.de
Thu Nov 10 11:40:49 CET 2011

Dear Micha,

I just saw your mail and perhaps it got already solved in the past. 
First you should try to set up ORCA calculations in parallel. If that is 
working, it is relatively straightforward for ORCA/GMX. Simply start GMX 
one a single CPU, and let ORCA run on several CPUs (by adding the !palX 
keyword in the ORCAINFO file).

Hope that helps,

On 07/11/2011 08:13 PM, Kunze, Micha wrote:
> 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
> -----------------------------------------
> 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

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