[CP2K-user] [CP2K:16280] CP2K on gpu

Moser Mario mosermauer at gmail.com
Fri Nov 19 17:33:28 UTC 2021


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.

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