[gmx-users] Re: gromacs installation (some broken links in wiki?)

Carsten Kutzner ckutzne at gwdg.de
Fri Jan 4 08:49:23 CET 2008

Hi Mahdi,

In principle the installation instructions for gromacs should be  
available here:


but for some reason the link does not work. (It seems that the first  
two links "GROMACS" and "Instructions" in the "documentation" field  
in the gromacs wiki are broken).

So until the links are repaired again, here is a short version:

Prior to installing gromacs, the fftw needs to be installed. After  
that, set the following environment variables:

export LDFLAGS="-L/path/to/your/fftw/lib"
export CPPFLAGS="-I/path/to/your/fftw/include"

After unzipping & untarring the gmx code, configure and compile gromacs:

./configure --prefix=/path/to/install/gmx/in --without-x  --enable-mpi
make install

This assumes that an "mpicc" compiler is in your path. You might have  
to additionally set the path to your mpi lib / include directory in  
the LDFLAGS / CPPFLAGS variables.

This should to the trick.

Am 03.01.2008 um 17:56 schrieb mahdi fathi:

> Dear Dr Carsten Kutzner
> I want install gromacs on 4 machines  at my small lab
> but I couldnt find clear instructions for parallel instalation on  
> gromacs.org
> can you please introduce me a resource for parallel installation
> very very thank you
> yours truly mahdi
> _________________________________________________________________
> The best games are on Xbox 360.  Click here for a special offer on  
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