[gmx-users] mdrun_mpi executable not found

Justin Kat justin.kat at mail.mcgill.ca
Tue Jan 25 00:49:26 CET 2011

Dear gmx users,

I have installed the parallel version 4.0.7 of gromacs on one of the nodes
of my cluster. Here is the steps I've done through root:

first, the normal installation:



make install

make links

then issued commands below for the mpi build:

./configure --enable-mpi

make mdrun

make install-mdrun

make links

I dont see any errors and everything seems to install fine.

I then switch to a normal user to do my work and then after issuing
the grompp_md command as usual, I entered the command below:

mpirun -np 8 mdrun_mpi -s *.tpr -o *.tpr -c *_after_md -v >& output.mdrun_md

however, output.mdrun_md gives:

mpirun was unable to launch the specified application as it could not
find an executable:

Executable: mdrun_mpi
Node: node3.reyclus.loc

while attempting to start process rank 0.

Was the installation procedure incorrect? Or do I need to go through a
separate installation for the mdrun_mpi executable? Please guide me on what
is wrong.

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