[CP2K:4664] How many cores can CP2K utilize in parallel computing.

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Thu Oct 3 14:45:07 CEST 2013


Hi Huan,
 
> 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?

Yes we can! (Obama).
Yes, you can run cp2k on more than 40 cores. Some of the guys here are using a 
few hundreds of cores on the national cluster.

> 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.

Again, you can. That is where the MPI kicks in. 
I have done runs between 36 nodes. However, if you are a using a large number 
of nodes (these are the physical boxes) you will need a fast network 
connection between the nodes here. That is the reason why people are using 
networks like InfiniBand.

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

You are welcome.

All the best from a grey London!

Jörg

> Best regards,
> Huan

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Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
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WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
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