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...@ucl.ac.uk
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