[CP2K-user] Segmentation fault with Hirshfeld CDFT

Chris Ahart uca... at ucl.ac.uk
Thu Mar 19 18:31:57 UTC 2020


Dear all,

When performing CDFT with Hirshfeld I am getting the following error: 
"Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference." This appears to be an issue reported previously (
https://github.com/cp2k/cp2k/issues/560), however I am encountering it 
again in CP2K 7.1. This error occurs on both my local machine and on a 
cluster.

I have found this error to be sensitive to the system and to the atoms 
included in &ATOM_GROUP, as for certain combinations of atoms CP2K runs 
while with other combinations it crashes. Becke constraint runs in all 
cases, so this is isolated to Hirshfeld. I have attached two example input 
and output files, one with an atom combination that runs while another 
which fails. I have confirmed that Hirshfeld runs for the input files 
included in the CP2K CDFT tutorial.

Any guidance or insight to resolve this problem would be greatly 
appreciated.

Thank you for your help and time.

Regards,
Chris
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