[CP2K-user] [CP2K:19698] Re: Changing cutoff in NVE MD run gives various errors

[Léon Luntadila Lufungula]

Hi everyone,

So I looked into my input file a bit further and tried switching settings 
on and off to find out if any of the settings is causing the crash and 
apparently "FFTW_PLAN_TYPE PATIENT" is the cause of CP2K crashing with 
CUTOFF < 800. Can someone with more knowledge of the code give their two 
cents if this is expected behaviour or possibly a bug in the 2023.2 version 
of CP2K?

Kind regards,
Léon

On Wednesday 3 January 2024 at 14:50:31 UTC+1 Léon Luntadila Lufungula 
wrote:

> Dear all,
>
> A very happy 2024 to all of you!
>
> I amtrying to run an ab-intio NVE trajectory to check the energy 
> conservation for a given setup of parameters (EPS_SCF, EPS_DEFAULT, CUTOFF, 
> REL_CUTOFF, TIMESTEP EXTRAPOLATION_ORDER) to find a suitable balance 
> between accuracy and speed. However, when trying to reduce the value for 
> the cutoff below 800, the calculation crashes before starting the MD run 
> with a lot of errors written to the standard output (see attached file 
> cutoff-700.stdout). Does anyone know why this happens and if it is a 
> compilation problem or if it is connected to my input in some way? Any help 
> would be greatly appreciated!
>
> I have attached the CP2K input and output and the standard output for the 
> calculations with CUTOFF=800 (working as expected) and CUTOFF=700 (writing 
> errors to standard output).
>
> Greetings,
> Léon
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/4df5ed29-d116-40be-8620-b3d4c1b20235n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240103/5d948639/attachment.htm>