problem when printing MO eigenvalues

Wei wei.a... at
Mon Jul 16 22:11:10 UTC 2012

Dear all,

Recently, we encountered a problem (probably caused by memory) when 
performing a non self-consistent calculation of a big system (more than 
3,500 atoms). CP2K printed out the overlap matrix (AO*Log file, 67 GB) 
smoothly but always aborted when printing the MO eigenvectors & eigenvalues 
(MO*Log files).

By increasing the amount of memory per process up to 24 GB per process, a 
smaller system (2000atoms) worked out, but the 3500 atoms still fails even 
with up to 256 GB memory/process. Since we have performed the geometry 
optimization for this big system with quite some efforts, the more 
important thing for us is to calculate some physical property based MO 

So I wonder if any of you have met this kind of problem or do you have any 
suggestion about it. Any help will be highly appreciated! Thanks a lot in 

PS: I have tried it with both an old stable version and the most recent one 
from the trunck.

Best Wishes

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