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!
Thanks,
Micha
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...@ucl.ac.uk
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