[gmx-users] REMD error

[Mark Abraham]

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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