[CP2K-user] [CP2K:18215] Re: The temperature will rise sharply in the first few steps when executing the aimd task

Marcella Iannuzzi marci.akira at gmail.com
Fri Dec 16 13:11:04 UTC 2022

Hi Yibo

The quick temperature increase might be due to a bad initial structure. 
Difficult to guess with no information. 

The warning tells you that with this type of velocity rescaling the 
canonical ensemble is not correctly sampled
Hence if the goal is to extract from the simulation physical quantities as 
ensemble averages or the statistical mechanics functions, the generated 
trajectory is not appropriate. 
Such rescaling is often used only in the equilibration phase. 

Kind regards
On Friday, December 16, 2022 at 6:39:48 AM UTC+1 yibow... at gmail.com wrote:

> Dear users and developers,
>     When I was executing an AIMD task I set the temperature to 300K using 
> the Nose thermostat but I found the temperature rose to about 1300K.Is this 
> phenomenon normal?To solve this problem I used the keyword TIME_TOL and 
> found it works,but the output file gave me a warning before it started the 
> formal computation.Will this affect the accuracy of the results?
> Thanks a lot for your help!
> Sincerely,
> Yibo Wang
> yibowang333
> yibow... at gmail.com
> <https://maas.mail.163.com/dashi-web-extend/html/proSignature.html?ftlId=1&name=yibowang333&uid=yibowang333%40gmail.com&iconUrl=https%3A%2F%2Fmail-online.nosdn.127.net%2Fqiyelogo%2FdefaultAvatar.png&items=%5B%22yibowang333%40gmail.com%22%5D> 

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