[CP2K-user] [CP2K:18216] Re: The temperature will rise sharply in the first few steps when executing the aimd task

yibo wang yibowang333 at gmail.com
Sat Dec 17 10:55:36 UTC 2022

Dear  Marcella,

I indeed didn't optimize it before.Your answer and subsequent mentions are 
very helpful to me.Many thanks!

Yibo Wang

在2022年12月16日星期五 UTC+8 21:11:04<Marcella Iannuzzi> 写道:

> 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
> Marcella
> 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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