Building 6.5.1 with GPU support using Spack

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jeff_nucciarone
Newbie
Newbie
Posts: 9
Joined: Mon Sep 08, 2025 8:15 pm

Building 6.5.1 with GPU support using Spack

#1 Post by jeff_nucciarone » Wed Jul 15, 2026 2:07 pm

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!


Post Reply