[CP2K-user] [CP2K:17187] CP2K SCF taking longer after each successive

Matthew Graneri mhvg1994 at gmail.com
Sat Jun 18 03:18:02 UTC 2022

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 

Has anyone else had this issue? Or does anyone know what might be going 
wrong? Any help would be greatly appreciated!



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