[gmx-users] REMD error

[YanhuaOuyang]

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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