[gmx-users] Parallel installation

Carsten Kutzner ckutzne at gwdg.de
Mon Jun 14 10:00:50 CEST 2010


you either have to add the directory where mdrun_mpi resides to your
path or you have to give mpirun the full path name of mdrun_mpi.

You can add the Gromacs executables to your path by the command

source /path/to/your/installed/gromacs/bin/GMXRC

Or use

mpirun -np 12 /path/to/your/installed/gromacs/bin/mdrun_mpi -s topol.tpr ...


On Jun 14, 2010, at 7:20 AM, abdul wadood wrote:

> Hello,
> I am new user of gromacs. I have installed the gromacs and enable the mpi but when I run the command
> "mpirun -np 12 mdrun_mpi -s topol.tpr -o test.trr -x test.xtc -c confout.gro -e test.edr -g test.log"
> The error come that 
> "Program mdrun_mpi either does not exist, is not
> executable, or is an erroneous argument to mpirun."
> I have search the problem on mailing list but I do not found satisfactory answer to solve my problem. If you kindly help me in this respect I will be very thankful to you.
> Your help will be highly appreciated by our research group.
> Many regards
> Abdul Wadood, 
> Research Scholar, 
> Dr.Panjwani Center for Molecular Medicine and 
> Drug Research, 
> International Center for Chemical and 
> Biological Science, 
> University of Karachi, Karachi-75720, Pakistan. 
> Email:wadoodbiochemist at hotmail.com 
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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