[gmx-users] using GPU acceleration in gromacs

Szilárd Páll pall.szilard at gmail.com
Fri May 24 13:18:08 CEST 2019

Note that if it is indeed a Quadro 5000 (not P5000, M5000, or K5000) you
will need an older GROMACS release as the architecture of that GPUs has
been deprecated.


On Fri, May 24, 2019 at 8:59 AM Pragati Sharma <pragati2325 at gmail.com>

> Hello users,
> I am trying to install gromacs-2019 on a HP workstation containing
> NVIDIA-quadro 5000 GPU card.
> I installed gromacs using ‘sudo apt-get install gromacs’ on opensuse. After
> running a polymer simulation, I checked the log file and it is showing
> GPU-disabled in Gromacs properties. I need to know, if it is not using GPU
> because of the quick installation, or there can be other reasons. Should I
> manually reinstall gromacs using cmake with ‘-DGMX GPU=ON’. OR Are there
> other things that can be checked or done to make the gromacs use GPU
> acceleration.  Any help would be appreciated.
> --
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