[CP2K-user] [CP2K:12785] 120680 atom system - CPASSERT failed

Tiziano Müller tiziano... at chem.uzh.ch
Mon Jan 20 08:04:04 UTC 2020

Hi Pierre,

I haven't looked at your input (yet), but it is always helpful to also 
post the exact error message: CPASSERT usually shows at which source 
code line the error occurred, which helps to pinpoint the problem.

Best regards,

On 17.01.20 18:08, Pierre-André Cazade wrote:
> Dear CP2K users,
> I am trying to run an energy calculation for a 120680 atom biological 
> system. I run this on a node with almost 2TB of RAM. I tried with and 
> without LS_SCF and I always get a CPASSERT failure despite all the 
> tweeting of the threshold I may try. Could anyone point what is wrong in 
> my system and what I need to address to make it work. Please find my 
> input file at the following link:
> https://drive.google.com/open?id=1ibpjZuupTjNBCUAoSDQKEbh-v-YxqSCR
> Regards,
> Pierre
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Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
tiziano... at chem.uzh.ch

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