CP2K on gpu

[Moser Mario]

Greetings to all,

i would like to perform QM/MM simulations on a system using GPU (on my personnal computer and also on a GPU cluster). When i want to launch a run i use this command : "cp2k.ssmp -i file.inp -o file.out" , is there a way to make it use GPU instead of CPU ?

Can i use a different command line ? And also can we monitor the steps and time left for the calculations with a -v ?

Best regards,

Mario.

[751013040]

你好，我已收到邮件~谢谢

[ChunLin Fang]

Have you checked this URL? currently only DBCSR is running on GPU, make sure your simulations uses that.

在2021年11月20日星期六 UTC+8 01:33:43<7510...@qq.com> 写道：

你好，我已收到邮件~谢谢

[Alfio Lazzaro]

Actually, CP2K has other GPU accelerated part with the v8.2.

Please, refer to the relevant INSTALL.md . I do recommend to use the toolchain installation to get the correct CUDA installation of CP2K.

Best regards,

Alfio

[Moser Mario]

Thank you very much for your answer.

I see that for the gpu you have to chose one of these values : K20X, K40, K80, P100, V100.

Does it mean that cp2k only supports these gpu and no other ? (on my personnal computer i have a nvidia 2080TI and on the cluster at the lab nvidia A4).

Best regards,

Mario

[Nikhil Maroli]

you can select the most nearest architecture or suitable arch from the list.

Refer the installation help/notes

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