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

Micha Ben Achim Kunze ucbtmbk at live.ucl.ac.uk
Thu Nov 10 13:02:03 CET 2011

Hey Christoph,

I got orca and gmx working in parallel and I already tried it the way 
you mentioned with gmx on a single cpu and orca with !PALX in the past 
(with combinations of gmx compiled w/ and w/o mpi enabled), which did 
not seem to work. I will give it another go!

On 10/11/11 10:40, Christoph Riplinger wrote:
> 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

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