VASP Forum

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!

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).