[CP2K-user] [CP2K:17192] Re: CP2K SCF taking longer after each successive

Marcella Iannuzzi marci.akira at gmail.com
Mon Jun 20 07:25:32 UTC 2022

The output is not complete and there are no timings at the end.
By comparing the timings of the fast run with the slow run you should be 
able to figure out whether there is a specific part of the calculation that 
is slowing down or if it is distributed over all. 
Is this behaviours reproducible or it happened only once? 

On Sunday, June 19, 2022 at 5:59:59 PM UTC+2 mhvg... at gmail.com wrote:

> Hi Marcella,
> I'm not sure how the system makes any difference to a slow-down after 
> several other successful calculations, but either way, the system I'm 
> looking at is a complex isolated in solid argon, (MA-H2S in ~112 Ar atoms 
> at 10 K). I'll attach the output for the third part of the production run 
> which is currently running on exactly the same resources as the faster 
> parts... I'll also send you the input for the third part, but it's almost 
> exactly the same as for the second part, just pointing to different restart 
> files.
> Again, the MD steps should only be taking 22 + 14 secs...
> Regards,
> Matthew

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