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

jt Yang jtyan... at gmail.com
Tue Dec 24 05:38:11 UTC 2019

Hi, bai

If you've compiled a CP2K with GPU supported, it should under 
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.

And also here which oschuett <https://github.com/oschuett> posted:
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 

Good luck,


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191223/25fa335c/attachment.htm>

More information about the CP2K-user mailing list