QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AsifShah on February 15, 2024, 09:35

Title: Query regarding GPU
Post by: AsifShah on February 15, 2024, 09:35

Dear Admin,
We plan to perform QATK calculations on GPU.
Are there any particular GPU specifications we should consider for running QATK before buying one?

Title: Re: Query regarding GPU
Post by: Anders Blom on February 15, 2024, 21:28

So far we only support ForceField calculations on GPU, and only some of them.

We haven't formulated any specific requirements, but it only works with CUDA, so obviously it should be a Nvidia GPU.

Otherwise I think the usual considerations apply, balance performance vs. price and get a modern GPU, but probably no need for the absolutely newest model or highest spec.

Title: Re: Query regarding GPU
Post by: AsifShah on February 16, 2024, 03:06

Thanks for your response.