Hi Mahdi,
In principle the installation instructions for gromacs should be
available here:
http://www.gromacs.org/gromacs/installation/installation-
instructions.html
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
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.
Carsten
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
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