[gmx-users] Gromacs Installation troubles

Jussi Lehtola jussi.lehtola at helsinki.fi
Tue Nov 18 08:54:20 CET 2008

On Mon, 2008-11-17 at 16:59 -0800, Nicholas Geraedts wrote:
> I'm trying to get Gromacs installed on our systems, but I've been
> running into one error after another. We are running CentOS5 x86-64
> with all the latest updates.
> I've got the following packages downloaded
> lam-7.1.4
> fftw-3.2
> gsl-1.11
> gromacs-4.0

Ugh. Why do you want to compile these yourself? Use the distribution
packages, that way you always can tell what is installed on your system
and upgrading is easy.

1. Enable the Fedora EPEL repository

2. Currently Gromacs is only available in EPEL Testing, but will be
pushed to EPEL Stable. Install Gromacs with

# yum --enablerepo=epel-testing -y install gromacs gromacs-mpi

This way you get single and double precision binaries with and without
MPI support, and all the needed dependencies.

3. If you don't want Gromacs to be automatically updated with yum, put
the line

exclude = gromacs*

in /etc/yum.conf. When you want to update Gromacs to the newest version
available, remove the line and run

# yum -y update
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50623
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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