[CP2K-user] [CP2K:17189] Re: CP2K SCF taking longer after each successive

[Marcella Iannuzzi]

Hi

without more information (inp, out, system) it is not possible to give you 
reasonable advise
Regards
Marcella

On Saturday, June 18, 2022 at 5:18:02 AM UTC+2 mhvg... at gmail.com wrote:

> Hi there,
>
> I'm having a strange problem with CP2K at the moment. I'm running a 
> 'production run' of my system at the moment but, due to the time 
> constraints on our HPC, I have to split it into several parts. The problem 
> is that each successive calculation seems to be taking longer. The SCF 
> cycles have gone from taking 22 + 14 secs per MD step in my first job (two 
> SCF cycles), to 30 + 25 seconds in my third job. The crazy thing is that, 
> for the first ~180 steps of the third job, each SCF cycle took >250 seconds!
>
> This behaviour doesn't seem right to me. I'm using the .wfn and the 
> .restart files in each successive calculation, so I would have thought 
> things would speed up, rather than slow down... While it might not seem 
> like much of a difference, after 5000 MD steps, the difference does add up 
> quite quickly, to the point where I don't think this run will finish on 
> time...
>
> Has anyone else had this issue? Or does anyone know what might be going 
> wrong? Any help would be greatly appreciated!
>
> Regards,
>
> Matthew
>

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