[gmx-users] gromacs/CPMD. Is LAM mandatory?

[Elena Formoso]

Thanks Christian
That is why it was not working. It is not possible to run both in parallel

Cheers

Elena



On Thu, Mar 31, 2011 at 1:14 PM, Christian Seifert <
cseifert at bph.ruhr-uni-bochum.de> wrote:

> Hi Elena,
>
> if you use GMX/CPMD in parallel, you can use any mpi implementation, but
> you should start GMX on a single core and CPMD in parallel (via
> runcpmd). You can not run both in parallel.
>
> Greets,
> Christian
>
> On Thu, 2011-03-31 at 13:05 +0200, Elena Formoso wrote:
> > Dear all,
> > I am trying to do a QM/MM calculation with gromacs/CPMD. When I try to
> > use a parallel version of mdrun and CPMD I get a segmentation fault.
> > I have seen in the examples that LAM is used in runcpmd. It is
> > mandatory for parallel runs?
> >
> > I do not have this problem when I run just CPMD in parallel
> >
> > Regards
> >
> >
> > ***********************************
> > Elena
> > ETH Zürich and
> > Università della Svizzera Italiana, USI
> >
> > --
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> --
> M.Sc. Christian Seifert
> Department of Biophysics
> University of Bochum
> ND 04/67
> 44780 Bochum
> Germany
> Tel: +49 (0)234 32 28363
> Fax: +49 (0)234 32 14626
> E-Mail: cseifert at bph.rub.de
> Web: http://www.bph.rub.de
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110331/08933a14/attachment.html>