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 < cseif...@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@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-requ...@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: cseif...@bph.rub.de > Web: http://www.bph.rub.de > > -- > gmx-users mailing list gmx-users@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-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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