B3LYP bulk relaxation exits at first SCF

Conrad cjohns... at qub.ac.uk
Wed Nov 30 12:03:11 CET 2016


Dear Miguel,

I suspect that this is an issue of memory. 
In my experience, when the output stops at this point, it is because the 
scheduler on the cluster has killed the process for exceeding the available 
memory. 

Perhaps you could test a smaller system? 
Also, could you describe the hardware you are running on?

Best wishes,
Conrad


 
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