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

Elena Formoso elena.formoso at phys.chem.ethz.ch
Thu Mar 31 13:48:28 CEST 2011


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
> >
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> --
> M.Sc. Christian Seifert
> Department of Biophysics
> University of Bochum
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