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.