installing vasp5 in Ampere architecture

[rudrabanerjee]

Dear VASP users,
I am for the first time tried to run VASP in GPU. But our cluster admin sent me the following:

We have observed that VASP.5.X.X is specifically designed to support GPU architectures up to Kepler (gencode=arch=compute_35, code="sm_35,compute_35") and Maxwell (-gencode=arch=compute_53, code="sm_53,compute_53").

Our system is equipped with the Ampere architecture (-gencode=arch=compute_80, code="sm_80,compute_80").

Is this correct? Is there any way to install vasp in Ampere?

[andreas.singraber]

Hello!

Yes, your cluster administrators are right that the CUDA-C GPU port in VASP.5.4.X was designed with GPU architectures Kepler (and later Maxwell) in mind. It seems users were able to compile this port also for the next two architectures, i.e., Pascal and Volta. So, in principle you could try to compile VASP5.4.X also for the Ampere architecture but we would strongly discourage this attempt. Even if you manage to compile the code its performance is completely untested. Also, the CUDA-C GPU port is deprecated since VASP.6.2.0, hence we cannot offer any support or advice for follow-up questions that may arise.

Even before the release of Ampere GPUs the VASP team shifted its GPU programming efforts towards the OpenACC GPU port which was released in VASP.6.2.0. We tested this port on Pascal, Volta and Ampere, so we would highly recommend that you update your VASP version if you intend to use these GPUs.

All the best,
Andreas Singraber