My Community

Hello people,

Our group has purchased three Dell C4130 nodes with 4 K80s in each, connected with infiniband. I'm quite eager to test the gpu verison of VASP on them. I've managed to compile an executale, but I can't seem to find documentation dealing with how to run the gpu executable. Specifically, is there a page detailing how to control the number of gpus versus cpu cores, how to tie certain gpus to specific cpu cores (which can make a performance difference on C4130 nodes), etc? Or does VASP sort out the optimal solution for such things itself automatically without user input?

I looked through the manual, but couldn't find a single instance of the word 'gpu' in there. And on the wiki, I only find the page about the gpu port where the section 'Running' is empty.

Is there a 'gpu-VASP for dummies' page anywhere?

greets,
Peter

In the current version of the code there are no input parameters for GPU in INCAR.
Vasp automatically sort out the optimal solution without user input.

For gpu, NSIM=14 can be set if no test is done for the system I used. But for different system and computer, it should be different.
NSIM can be adjusted in order to have a faster speed.


LREAL=Auto should be set.