CP2K on gpu

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Moser Mario

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Nov 19, 2021, 12:33:28 PM11/19/21
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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

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Nov 19, 2021, 12:33:43 PM11/19/21
to Moser Mario
你好,我已收到邮件~谢谢

ChunLin Fang

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Nov 24, 2021, 2:52:15 AM11/24/21
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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

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Nov 25, 2021, 4:06:07 AM11/25/21
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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

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Nov 28, 2021, 4:58:04 AM11/28/21
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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

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Nov 28, 2021, 5:05:29 AM11/28/21
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you can select the most nearest architecture or suitable arch from the list.
Refer the installation help/notes

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