[CP2K-user] [CP2K:15092] Re: Equation used for annealing

[Lenard Carroll]

And this n, is this per MD step? For example, if I run the simulation for
20 ps with a time step of 2 fs [10000 steps], is n then an element of
[0,10000]?

On Thu, Apr 8, 2021 at 1:09 PM Julian Heske <jjh... at gmail.com> wrote:

> 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
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/57bd6cf9-75b3-41f4-88c7-2e3ef357606fn%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/57bd6cf9-75b3-41f4-88c7-2e3ef357606fn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210408/c165cb8a/attachment.htm>