[CP2K-user] [CP2K:18197] Re: Equation used for annealing

[Moon Moon]

Hi, Lenard.
Have you resolved the problem of changing temperature in cp2k?
I also can't get expected results by using TEMPERATURE_ANNEALING.

在2021年4月8日星期四 UTC+9 22:03:57<lenardc... at gmail.com> 写道：

> I might be wrong, but for the NVE ensemble, T(n)=s^n * T(n=0) can be 
> derived directly from |v|(n)=q^n * |v|(n=0) if we write:
> T(n) = (Σ[k=0→K] |v_k(n)|^2)/(3k(K-m)) = (Σ[k=0→K] |q^n 
> v_k(0)|^2)/(3k(K-m)) = q^n T(0)
>
> So I should then be able to use T(n)=s^n * T(n=0) to find the value of s. 
> But when I tried this earlier, I got much different results. That's why I 
> just wanted to make sure my understanding of n in T(n) is correct.
>
> In another case I am using a 20 fs time step and 1000 steps, equating to 
> 20 ps. Is n still an element of [0,1000]? 
>
> On Thu, Apr 8, 2021 at 2:37 PM Lenard Carroll <lenardc... at gmail.com> 
> wrote:
>
>> 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
>>>
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>>

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