[CP2K-user] 120680 atom system - CPASSERT failed

Pierre-André Cazade pierre.a... at gmail.com
Fri Jan 17 17:08:50 UTC 2020

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:


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