[CP2K-user] Equation used for annealing

[Julian Heske]

Dear Lenard,

your equation is true for the keyword TEMPERATURE_ANNEALING, which modifies 
the target temperature of the thermostat each step and I would suggest you 
to use this. The more general form is than

T(n)=s^n * T(n=0).

However, the ANNEALING parameter is for the velocities, so my guess is (I 
never used it, please s.o. correct me if I'm wrong):

|v|(n)= q * |v|(n-1)

and

|v|(n)=q^n * |v|(n=0).

Using the relation T(n) ~ |v|(n)^2 ( 
https://en.wikipedia.org/wiki/Thermal_velocity ), you can also calculate 
the impact of the scaling parameter q on the temperature if you want to use 
this one.



Best,
Julian
ASSIDUO Network schrieb am Dienstag, 6. April 2021 um 08:43:25 UTC+2:

> Hi there everyone. Does anyone perhaps know the equation that is used for 
> annealing (https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html). Here 
> I know a scaling factor is multiplied to the initial temperature, but I 
> don't know if it takes on the form of:
> T(n) = sT(n-1) or some other complicated equation.
>
> Could anyone let me know as I want to do the annealing properly.
>
> Much appreciated,
> Lenard

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