[gmx-users] REMD error

[Mark Abraham]

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 <15901283893 at 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.abraham at 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 <15901283893 at 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
> >> --
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