[gmx-users] Gromacs Installation troubles

[Antoine Migeon]

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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