<p>Mark - I've followed the instructions on the wiki. The last step says to email the mailing list, as I have done. I'm not sure about your comment for not needing a complete make if we're looking for MPI. There are situations where the program will be used in single-processor mode, as well as MPI. I'm not too concerned with the time it takes to compile all of this (it's only about 8 minutes for the whole lot).</p>
<p>Jussi - I'm trying to compile the packages myself since the pre-made RPM's don't seem to install the libraries needed. Furthermore, the LAM RPM would constantly complain about not being able to find gcc-g77 - a package found in CentOS4 but not CentOS5 (it's now referred to as compat-gcc-34-g77 - the names don't agree so rpm complains). Also, installing LAM from yum fails to put the required binaries where they belong! There's no lamboot, mpmirun, lamhalt, etc to be found anywhere in the path. I've found that it's often much less of a headache if you can find the source and start from scratch (this is the FreeBSD child in me talking). </p>
<p>My main problem so far is that the library for GSL is installed in the wrong location and that mdrun_mpi doesn't seem to have been compiled. If the source is provided, it should be possible to compile it into a functional program...</p>
<p>-Nick</p><br><div class="gmail_quote">On Tue, Nov 18, 2008 at 12:39 AM, Antoine Migeon <span dir="ltr"><<a href="mailto:Antoine.Migeon@u-bourgogne.fr">Antoine.Migeon@u-bourgogne.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div bgcolor="#ffffff" text="#000000">
Hello,<br>
<br>
I have many problem for install Gromacs in Centos 5.2, without MPI for
the moment.<br>
<br>
I tried you solution, but the package contain only binary prefixed by
"g_", and the test set doesn't find grompp.<br>
(after source /usr/bin/GMXRC)<br>
<br>
What the problem ?<br>
<br>
<pre cols="72">Antoine Migeon
Université de Bourgogne
Centre de Ressources Informatiques - Centre de Calcul
tel : 03 80 39 52 70
Site du CCUB : <a href="http://u-bourgogne.fr/cri-ccub" target="_blank">http://u-bourgogne.fr/cri-ccub</a>
</pre><br>
<br>
Jussi Lehtola a écrit :
<div><div class="Wj3C7c"><blockquote type="cite">
<pre>On Mon, 2008-11-17 at 16:59 -0800, Nicholas Geraedts wrote:
</pre> <blockquote type="cite">
<pre>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
</pre> </blockquote>
<pre>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
<a href="http://fedoraproject.org/wiki/EPEL/FAQ#howtouse" target="_blank">http://fedoraproject.org/wiki/EPEL/FAQ#howtouse</a>
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
</pre></blockquote>
</div></div></div>
<br>_______________________________________________<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://www.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br></blockquote></div><br>