[gmx-users] gmx_mpi -nt

[Alex]

Thanks.

On Mon, Apr 23, 2018 at 5:38 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 4/23/18 4:55 PM, Alex wrote:
>
>> Dear all,
>> My gxm_mpi works fine, however, due to the doman decompistion error of a
>> system of mine, I want to use the *gmx_mpi mdrun with -nt XXX*, but the
>> gromacs states that I can not use -nt as gromacs builds without
>> thread-mpi,
>> so, I was wondering which flag I should use in compilation of gromacs to
>> be
>> able to use gmx_mpi with -nt option?
>>
>
> It's the default behavior. If you want it, don't compile using an external
> MPI library.
>
For the one I have I used  something like "cmake .. -DGMX_MPI=ON
-DGMX_FFT_LIBRARY=mkl -DREGRESSIONTEST_PATH=ON -DCMAKE_INSTALL_PREFIX=/home/
alex54/.local/gromacs-2018.1".

What change should I do on the above cmake ... ?
If you mean I should do -DGMX_MPI=OFF , then can it run in parallel with
-nt at the end?

Thank you,
Alex

>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
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