[gmx-users] generic hardware assembling for gromacs simulation

[Szilárd Páll]

On Tue, Nov 20, 2018 at 7:12 AM Seketoulie Keretsu <sekekeretsu at gmail.com>
wrote:

> Dear Benson,
>
> Thank you for answering .
> I am using Centos 6. My current simulation time for protein-ligand
> systems is about 1.6 ns/day. I am wondering if installing the GTX 1050
> or GTX 970 can boost the output significantly (maybe 2 or 3 times more
> ?). I am installing just as mentioned below.
>

Yes. Depending on your CPU it can be 2-3x or more.


> tar xfz gromacs-2018.4.tar.gz
> cd gromacs-2018.4
> mkdir build
> cd build
> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
> make
> make check
> sudo make install
> source /usr/local/gromacs/bin/GMXRC
>
> Do i need to pass some other options during the configuration for the GPU?
>

 -DGMX_GPU=ON (not needed if CUDA is auto-detected).

--
Szilárd


> Many thanks.
>
> Seke
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