Re: [gmx-users] gromacs/CPMD. Is LAM mandatory?
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 listgmx-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 listgmx-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 > -- gmx-users mailing listgmx-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
Re: [gmx-users] gromacs/CPMD. Is LAM mandatory?
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 listgmx-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 listgmx-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
Re: [gmx-users] gromacs/CPMD. Is LAM mandatory?
On 31/03/11, 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? > LAM is a deprecated library implementing the MPI standard. Whether it is necessary, or another MPI implementation is possible (or even preferable) is a question that should be answered in the documentation of the GROMACS-CPMD port. Is it? Mark -- gmx-users mailing listgmx-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
