[CP2K-user] High number of processors decrease the speed of SCF calculations, Why?

msha...@gmail.com mshakiba.... at gmail.com
Sun Sep 13 15:38:09 UTC 2020

Hello everyone, I was performing DFT calculations with CP2K for a silicon 
cluster of about 140 atoms. The speed of SCF cycles increase up to a 
specific number of processors (for example 16 cores), but when the number 
of processors increases from that point the speed of SCF calculations 
decreases. I wanted to know why the speed decreases when we use a high 
number of processors for such systems? 

Thanks in advance.
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