[CP2K-user] [CP2K:19484] Re: Facing Shake convergence issue during the blue moon simulation in cp2k.

[Matt Watkins]

The defaults should be reasonable. First thing is to check that the 
simulation runs OK without any bias applied.
If that works then you can start adding things.
Matt

On Thursday, 9 November 2023 at 03:01:53 UTC subhadeep banerjee cy16d038 
wrote:

> Thank you, Dr. Watkins, for your suggestion. The 'Tolerance for shake' for 
> my calculation is 1×10^(-6). Is it in the default range?
>
> On Monday, November 6, 2023 at 9:15:47 PM UTC+5:30 Matt Watkins wrote:
>
>> You probably need to look at the individual trajectories - what is being 
>> stretched by the extended dynamics? Does it conflict with the SHAKE 
>> requirements? Is it just too rapid to allow SHAKE to adjust?
>> Matt 
>>
>> On Monday, 6 November 2023 at 13:41:55 UTC subhadeep banerjee cy16d038 
>> wrote:
>>
>>> Hello,
>>> I am currently running a blue moon simulation in cp2k, where I am 
>>> getting an error about Shake convergence. The actual error printed as 
>>> follows.
>>> [image: Screenshot from 2023-11-06 19-08-37.png]
>>>  I tried with the variation of 'SHAKE_TOLERANCE' and also 'TIMESTEP', 
>>> taking suggestions from the internet. But this issue is not solved yet. If 
>>> anyone has any idea to solve this issue, please help me.
>>>
>>> Thanks,
>>> Subhadeep
>>>
>>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/284f548c-a10f-457b-b648-6c74132e1549n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231109/6801f490/attachment-0001.htm>