[CP2K-user] [CP2K:19477] Re: Facing Shake convergence issue during the blue moon simulation in cp2k.

[Matt Watkins]

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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