On Tue, Jul 24, 2018 at 3:13 PM Mahmood Naderan <nt_mahm...@yahoo.com> wrote:
> No idea? Those who use GPU, which command do they use? gmx or gmx_mpi? > > That choice depends on whether you want to run across multiple compute nodes; the former can not while the latter, as it is (by default) indicates that it's using an MPI library, can run across nodes. Both can be used on GPUs as long as the programs were built with GPU support. I recommend that you check the documentation: http://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html#examples-for-mdrun-on-one-node -- Szilárd > Regards, > Mahmood > > > > > On Wednesday, July 11, 2018, 11:46:06 AM GMT+4:30, Mahmood Naderan < > nt_mahm...@yahoo.com> wrote: > > Hi,Although I have read the manual and I have wrote programs with mpi, > the gromacs use of mpi is confusing. > Is it mandatory to use mpirun before gmx_mpi or not? > Can someone shed a light on that? > > Regards, > Mahmood > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
