[gmx-users] using GPU acceleration in gromacs

[Pragati Sharma]

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.