Hello,
I have many problem for install Gromacs in Centos 5.2, without MPI for
the moment.
I tried you solution, but the package contain only binary prefixed by
"g_", and the test set doesn't find grompp.
(after source /usr/bin/GMXRC)
What the problem ?
Antoine Migeon
Université de Bourgogne
Centre de Ressources Informatiques - Centre de Calcul
tel : 03 80 39 52 70
Site du CCUB : http://u-bourgogne.fr/cri-ccub
Jussi Lehtola a écrit :
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
http://fedoraproject.org/wiki/EPEL/FAQ#howtouse
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
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