Hi, If you've configured with GMX_MPI, then the resulting GROMACS binary is called gmx_mpi, so mpirun -np X gmx_mpi mdrun -multi ...
Mark On Fri, May 13, 2016 at 10:09 AM YanhuaOuyang <15901283...@163.com> wrote: > Hi, > I have installed the openmpi 1.10, and I can run mpirun. When I installed > grimaces 5.1, I configured -DGMX_MPI=on. > And the error still happens . > > 在 2016年5月13日,下午3:59,Mark Abraham <mark.j.abra...@gmail.com> 写道: > > > > Hi, > > > > Yes. Exactly as the error message says, you need to compile GROMACS > > differently, with real MPI support. See > > > http://manual.gromacs.org/documentation/5.1.2/user-guide/mdrun-features.html#running-multi-simulations > > > > Mark > > > > On Fri, May 13, 2016 at 9:47 AM YanhuaOuyang <15901283...@163.com> > wrote: > > > >> Hi, > >> I am running a REMD of a protein, when I submit "gmx mdrun -s > >> md_0_${i}.tpr -multi 46 -replex 1000 -reseed -1", it fails as the below > >> Fatal error: > >> mdrun -multi or -multidir are not supported with the thread-MPI library. > >> Please compile GROMACS with a proper external MPI library. > >> I have installed the openmpi and gromacs 5.1. > >> Do anyone know the problem. > >> > >> yours sincerelly, > >> Ouyang > >> -- > >> 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. > > -- > 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.