VASP GPU Version

[mwkimura]

Hi,

I am wondering if a GPU version of VASP can be compiled and if compilation instructions can be provided. I have tried to compile it using the existing nvompi/2022.7 module, but one of the main issues is that VASP requires a separate FFTW library, specifically an independent one that is not shipped with NVIDIA HPC-SDK. Loading a FFTW module after nvompi will instead load one that is linked to NVIDIA HPC-SDK.

The instructions for installing an OpenACC GPU port of VASP is provided below:
https://www.vasp.at/wiki/index.php/OpenACC_GPU_port_of_VASP

And a makefile.include template for an OpenACC version, parallelized using MPI + OpenMP, is found here:
https://www.vasp.at/wiki/index.php/Makefile.include.nvhpc_omp_acc

Sincerely,
Masashi Kimura

[tonykew]

We have a single node GPU enabled version of VASP build with podman
that is under test.
More info to follow...