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

[Christoph Riplinger]

Dear Micha,

I just saw your mail and perhaps it got already solved in the past. 
Otherwise:
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,
Christoph

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
>
>