Building 6.5.1 with GPU support using Spack

[jeff_nucciarone]

Hello.

I've been building different versions of VASP for years, but 2 things I've never done was build with GPU support (I tried once, but not sure if I ever got it working right) or a build using Spack.

I've searched the forum but haven't found a comprehensive set of instructions for building VASP using Spack with GPU support enabled. I never built anything with Spack before, so you can say I'm jumping into the pool with both feet, and the pool is on fire.

So please pardon my ignorance here, but if someone has already gone through the pain, I would love it if you could share some steps with me, especially if there are traps inside the changes to makefile.include to make sure the GPU actually does get used. In other forum posts I saw some information regarding some defines that should be set in makefile.include.

Thank you!

[jonathan_lahnsteiner2]

Dear Jeff Nucciarone,

The VASP company itself does not offer any Spack packages. But there might be a VASP Spack package from AMD. We are not aware how reliable this works and we also can't give any warranty for this to work.
What I would recommend is to install all the requirements you will need for building VASP via Spack. From your post I read that you will bring the needed experience to know which libraries you need for building VASP. I would recommend to also install cmake with Spack additionally to the libraries you are planning to use. You will be able to install VASP 6.6.x with cmake. Make sure to select the correct branch on github.
You will find the VASP cmake build system on this page https://github.com/vasp-dev/cmake.

I hope this is of help otherwise feel free to contact us again.

All the Best Jonathan