[CP2K-user] Setting NOISY_GAMMA for different atom kinds in SGCPMD

Matt D uce... at gmail.com
Wed Jul 14 15:41:18 UTC 2021

Hi all,

I'm trying to run second generation Car-Parrinello MD (i.e. Thomas Kühne's 
method in Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M., PHYSICAL REVIEW 
LETTERS, 98 (6), 066401 (2007) ) in CP2K but using different values of 
NOISY_GAMMA for different species.

In Kühne's paper it suggests this is possible, but I can't seem to find the 
relevant keyword in the manual. I've also seen different values of 
NOISY_GAMMA being used in recent papers using SGCPMD, for example in work 
from Marcella Ianuzzi and Jun Cheng's groups (JACS Au 2021, 1, 569−577) so 
I believe it is possible.

So far I have tried:

NOISY_GAMMA {value1} {value2} {value 2}
GAMMA_D {value1} {value2} {value3}

but CP2K version 7.1 doesn't recognise GAMMA_D as a parameter (I informally 
heard it used to used in earlier implementations) and NOISY_GAMMA is 
expected to be a single value, rather than multiple values.

If anybody can share/suggest what might be the correct syntax I'd greatly 
appreciate it.


Best wishes,
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