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.
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