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

huan... at mail.huji.ac.il huan... at mail.huji.ac.il
Thu Oct 3 14:59:30 CEST 2013


Dear Jörg, 
Thank you very much.  :)
All the best,
Huan



On Thursday, October 3, 2013 2:45:07 PM UTC+2, sassy wrote:
>
> 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 
>
> -- 
> ************************************************************* 
> Jörg Saßmannshausen 
> University College London 
> Department of Chemistry 
> Gordon Street 
> London 
> WC1H 0AJ 
>
> email: j.sas... at ucl.ac.uk <javascript:> 
> web: http://sassy.formativ.net 
>
> Please avoid sending me Word or PowerPoint attachments. 
> See http://www.gnu.org/philosophy/no-word-attachments.html 
>
>
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