[CP2K-user] [CP2K:18280] Re: Meaning of SHADOW_GAMMA

[Amit Gupta]

Added note:
I just saw another conversation which is similar: 
https://groups.google.com/g/cp2k/c/EMxxtX0sFK4
I missed it initially as it is too new, and does not come up on google. 

It is stated that correct Gamma would result in stable energy partition. 
For determining the parameters, I was simulating the metal system at 1000K 
as a simple LJ liquid.
I observed in output file that K.E. is stable, however P.E. was drifting in 
the time scale that I simulated it for (512 atoms, 2 ns), which might be 
due to melting lattice. Is that ok?

On Monday, January 2, 2023 at 4:41:04 PM UTC-6 Amit Gupta wrote:

> Following the conversation of this thread: 
> https://groups.google.com/g/cp2k/c/fmZX3_2kivc
>
> I did a parameter sweep of my system using FIST dynamics, and determined 
> that
> GAMMA = 0.35
> NOISY_GAMMA=1e-5 
>
> yields best thermostat stability in my system. The paper mentioned in 
> above conversation however uses slightly different terminology of Gamma_L 
> (Langevin friction) and Gamma_D(intrinsic friction). And their values are 
> rather low (1e-8 for Gamma_D and 0 for Gamma_L ). I would like to understand
>
> 1. How are GAMMA, NOISY_GAMMA, and SHADOW_GAMMA are related to Gamma_L and 
> Gamma_D?
> 2. Does the value I got (0.3 and 1e-5) pass the initial smell test? Or do 
> they look non-physical (I mostly use Nose thermostat but needs to use 
> Langevin for this study for replicating a paper)? 
>
> Thank you
>

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