GPU support to run BEEFVDW on VASP6.x

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jinzeng
Newbie
Newbie
Posts: 1
Joined: Mon Sep 08, 2025 7:06 pm

GPU support to run BEEFVDW on VASP6.x

#1 Post by jinzeng » Fri Jan 23, 2026 7:34 pm

Hi,

I'm curious if it is possible to run GPU-enabled VASP6.x on BEEFVDW. We have tried to compile the GPU-enabled VASP6.5.1 with beefvdw support (ext.lib: https://github.com/vossjo/libbeef) following the instructions of compiling VASP but keep having errors.
I didn't take any screenshots, but the error is stating that NCCL is not supported to compile the beefvdw codes.

May I ask if anybody have attempted to compile vasp6.x with both GPU and BEEFVDW enabled? If so, may I ask if one could share an instruction to compile the aformentioned VASP?

Many thanks!


merzuk.kaltak
Administrator
Administrator
Posts: 331
Joined: Mon Sep 24, 2018 9:39 am

Re: GPU support to run BEEFVDW on VASP6.x

#2 Post by merzuk.kaltak » Mon Jan 26, 2026 8:52 am

Dear Jinzeng,

The functional in question has not been ported to OpenACC; consequently, GPU off‑loading is not feasible. A related discussion can be found in the VASP forum thread on libbeef (see https://www.vasp.at/forum/viewtopic.php?t=18567).


Post Reply