[CP2K-user] CP2K.**** Run with GPU

[jt Yang]

Hi, bai

If you've compiled a CP2K with GPU supported, it should under 
"exe/local_cuda/",
you should complie the codes with GPU option to get a GPU version, not just 
complie it on a GPU node.

You can follow the official advices on CP2K's intallation instruction page,
see what I've posted here may also make some helps.
https://groups.google.com/forum/#!topic/cp2k/W8gKaspnqxo

And also here which oschuett <https://github.com/oschuett> posted:
https://github.com/cp2k/cp2k/issues/702
May mean CP2K not support multi-GPU yet, so when you run it successfully at 
last, it will only run on one GPU, but you can still give a thumb up to the 
issue.

Good luck,

J.T.Yang

On Friday, December 13, 2019 at 6:50:22 PM UTC+8, lizzy bai wrote:
>
> Dear Users.
>
> I have compiled the Cp2K on the GPU 
>
> The executable file generated in the /exe/local  are shown in snapshot 
> below.
>
> I can run the job by using command "mpirun -np 8 cp2k.psmp  -i  
> example.inp -o out.txt". By following the command , the job only calculated 
> with cpu instead of GPU.
>
> Does any know how to run with GPU ? Which CP2K execute file should I use?
>
>
> Thank you very much in advance.
>
> [image: WeChat Image_20191213192017.png]
>
>
>
>
> Best Wishes
>
> Liyi Bai
>
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