GPU support and installation

User discussions
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1

GROMACS version: 2023.3
GROMACS modification: Yes (I think??)

I’ve just started setting up a new PC with the main goal of running MD simulations, and I’m trying to test out a simple membrane simulation generated by CHARMM-GUI. I installed GROMACS with GPU support, but I keep getting “Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected.” when I try to include “nb gpu” in my README file. Any insight would be greatly appreciated as I’ve never set up a PC or installed GROMACS on my own. Thank you so much!

3

Note that you have different versions of your CUDA driver and runtime. They need to be the same.

4

Oh my gosh, of course- that was such a silly mistake to miss. Thank you so much @jalemkul!