[CP2K-user] [CP2K:19696] Changing cutoff in NVE MD run gives various errors

[Léon Luntadila Lufungula]

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

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