How many cores can CP2K utilize in parallel computing.

huan... at mail.huji.ac.il huan... at mail.huji.ac.il
Thu Oct 3 14:30:09 CEST 2013


Dear All,

I would like to know is there an up-limit number of cores for CP2K parallel 
computing. My supervisor want to purchase some new computers for running 
CP2K/QuickStep. So we need to make sure that is it possible to run parallel 
computing with, such as, 40 or more cores? 

Another question is that Is it possible for sharing the CPU in different 
nodes for parallel computing? For example, if it is possible to use 2 nodes 
(each node has 40 processors) for one MD simulation? If it available, how 
to do it? Do I need to write some special codes in submitting script?   The 
version of CP2K I used is 2.3.

I appreciated it very much if someone could answer my questions. Thanks in 
advance. 

Best regards,
Huan
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