[gmx-users] using GPU acceleration in gromacs
paul.bauer.q at gmail.com
Fri May 24 09:11:39 CEST 2019
the versions of GROMACS that are in the package repositories are not
recommended for simulations, as most of the hardware specific
optimizations and GPU support are turned off there.
If you want to use GPU acceleration you'll need to compile GROMACS
yourself following the instructions found here
On 24/05/2019 08:58, Pragati Sharma wrote:
> 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.
Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab
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