Dear Vasp team,
I tried to run LCALCEPS calculations with electric field on gpu (version 6.4.2/3) and noticed that shortly after the initial DFT calculation it becomes extremely slow and gpu usage drops to zero. Is this expected?
Dear Jonathan Schmidt,
I am sorry for the late reply.
I quickly checked the source code, and it seems that most routines used to determine the response to finite electric fields are indeed not yet ported to GPU. So it is to be expected that GPU load drops.
If you want to make sure that nothing else goes wrong, please post a minimal reproducible example according to our forum guidelines!
Cheers, Michael
thank you for the reply. Do you know if there are any plans to port these routines?
best,
Jonathan
Dear Jonathan,
We are constantly working to improve GPU support for the code. But at the moment the main effort is directed at enabling support on more hardware (AMD and Intel accelerators). So while some other features will get a GPU port in the near future, there is no timetable for porting these specific routines yet.
Please tell me if this answers your question and I can lock the topic,
Michael