INCAR tags for gpu version

questions related to VASP with GPU support (vasp.5.4.1, version released in Feb 2016)

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INCAR tags for gpu version

#1 Post by peterklaver » Mon Feb 06, 2017 9:06 am

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?


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Re: INCAR tags for gpu version

#2 Post by admin » Wed Mar 01, 2017 9:16 am

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.

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Re: INCAR tags for gpu version

#3 Post by guiyang_huang1 » Wed Nov 13, 2019 3:39 pm

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.

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