[CP2K-user] [CP2K:19483] Re: Facing Shake convergence issue during the blue moon simulation in cp2k.

[subhadeep banerjee cy16d038]

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
>>
>

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