Gpu compatibility with GROMACS

GROMACS version: 2018 and newer
GROMACS modification: Yes - with plumed
Dear All,

My group is planning to buy a new gpu server to run GROMACS simulations. We have two options for the gpus: NVIDIA RTX A4000 or a ASUS RTX3060.
As far as I understand, GROMACS should have no problem with any new NVIDIA gpu, but we are not sure about the ASUS one.
We would greatly appreciate your advice on the matter, do you know of any issues regarding he ASUS gpu with GROMACS? or have any recommendations?

Best regards,

For computing purposes (but even for graphics) what matters is what’s inside the box. Other vendors like ASUS try to tweak the cooling or optional features, but certainly won’t replace what Nvidia or AMD make, i.e. the core GPU components.

Check the specs for clock speed, memory bandwidth, number of compute cores, and compare those first.

Note also that with an older version of GROMACS you will most certainly miss out on GPU performance optimizations that were added in the 4 years that followed.


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you can check the paper here for some insight about how to get the best performance out of GROMACS on different hardware:

It is for an older version but hopefully gives you an idea for what to look for.



Dear Giacomo and Paul,

Thanks! Your comments were very helpful.