Re: [rDock-list-def] Compilling rDock_2013_1 on a cluster

[Sergio R. C. <sru...@gm...>]

Hi all,
We have made a short tutorial in rDock webpage regarding this issue.

http://rdock.sourceforge.net/how-to-run-rdock-in-parallel/

At this moment, MPI is not implemented in rDock. As Szilveszter suggested,
it is easier to use a job-scheduler (there is an example in the tutorial).
Best,
Sergio



2014-04-30 11:23 GMT+02:00 Szilveszter Juhos <szi...@gm...>:

> Hi, it is just hundred times easier to use a job-scheduler like Condor
> / LSF / GridEngine instead of implementing the MPI stuff into rDock.
> If you have a cluster, you can have Condor for free, it is relatively
> easy to install/use.
>
> Cheers:
> Szilva
>
> On Wed, Apr 30, 2014 at 10:10 AM, Jose Manuel Gally
> <jos...@un...> wrote:
> > Hi!
> >
> > I would like to know if it's possible to compile a mpi version of rDock
> in
> > order to run it on a cluster?
> > If so could someone explain to me how to do it or redirect me to the
> > relevant documentation?
> >
> > I couldn't find any mpi flag in the make files, or any documentation
> about
> > parallel installation in the pdf guides in $RBT_ROOT/docs.
> >
> > Complementary informations :
> > - The openmpi version on the cluster is 1.6.5 (x64).
> > - I am not an expert in unix environment.
> > - I have the rDock_2013_1 version.
> > - I am running on Centos 6.5 x64.
> > - I could compile rDock without any apparent problem on my local computer
> > following the Getting_Started guide.
> >
> > Thank you for your help!
> >
> > Best regards,
> > Jose Manuel
> >
> >
> > -
> >
> >
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