How to Specify GPU core ID in mdrun

User discussions
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1

GROMACS version: 2020.3
GROMACS modification: No
Hi all,

I am trying to simulate a system on a Tesla K80 GPU using a single GPU core, but I would like to specify the core that mdrun uses, say the core with ID=1. Tesla K80 comprises four GPU cores (IDs=0, 1, 2, 3). Is there a specific tag that is built into mdrun for this purpose or should I have the SGE scheduling system on the cluster assign the gpu core of interest to mdrun?

Please let me know if you need any further information.

Thanks
Arash

2

Please see the -gpu_id mdrun option; you can find more information on the mdrun help page: gmx mdrun — GROMACS 2021.3 documentation
or examples of use: Getting good performance from mdrun — GROMACS 2021.3 documentation

3

Thanks pszilard. It worked as you suggested!