[gmx-users] Gromacs-mpi with Rocks v4.0

[Francisco Tufró]

David, thanks for answering.
strange. i've installed one version of gromacs on the front end machinne but
when it tries to run mprun_mpi it says that cannot find it (obvously because
is searching on a node that is not the frontend machinne).
Where can i find a step by step example of working with gromacs-mpi???
I'm the administrator of the cluster and know nothing about molecules :(
Thanks
Francisco

On 6/9/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
> Francisco Tufró wrote:
> > Hello list,
> > My name is Francisco and I'm configuring a cluster to run gromacs using
> mpi.
> > As far as i concern i have to install both gromacs and gromacs-mpi. The
> > question is: do i have to install it on every cluster machinne?
> > i have made some tests and it seems that the answer is yes, but i would
> > like to ask to you before continuing.
> > If anyone has successfuly configured gromacs-mpi (i'm using the rocks
> > cluster 4.0) please contactme to share the experience.
> > Thanks!
>
> That's probably the most common combination.
> You just need one version of gromacs
> ./configure --enable-mpi
>
>
>
> > Francisco Tufró.
> >
> >
> > ------------------------------------------------------------------------
> >
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>
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
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