[gmx-users] generic hardware assembling for gromacs simulation
pall.szilard at gmail.com
Tue Nov 20 14:12:25 CET 2018
On Tue, Nov 20, 2018 at 7:12 AM Seketoulie Keretsu <sekekeretsu at gmail.com>
> 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 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).
> Many thanks.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users