On Wed, Jul 17, 2013 at 4:09 PM, Jacopo Sgrignani <sgri...@gmail.com> wrote: > Dear all > I would like running a replica exchange simulation using gromacs and gpu. > However when I Try to run the calculation I get this message > > mdrun -multi is not supported with the thread library.
REMD requires an MPI-enabled binary. Yours was not compiled with real MPI. > how do I compile gromacs ? > Could anyone confirm me the possibility to run 8 replicas on one GPUs or do I > need 8 GPUs. Should be fine. See http://www.gromacs.org/Documentation/Acceleration_and_parallelization#Using_multi-simulations_and_GPUs Mark > > Thanks > > Jacopo > > Jacopo Sgrignani PhD > Istituto di Chimica del Riconoscimento Molecolare, CNR > Via Mario Bianco 9, > 20131 Milano (Italy) > email: sgrigna (at) gmail.com > > > > > -- > 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 -- 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