cp2k on IBM Blue Gene

[Wei]

Hi Iain,

thanks a lot for your fast reply!

I have read the document, and it is a huge surprise that you have
tried with 1 million atom system with DFT.. Now I have two further
questions:

1. Does this newly compiled cp2k on Blue Gene has a lower limit of
atom size for a specific job (4000 cores)? Have you ever tried to run
md or relaxation for many steps for a smaller system size (i.e. 10,000
atom), and how big is the speedup factor compare to the calculation on
normal linux-cluster with intel cpus (let's say 200 cores with 3.06
GHz)?

2. will the compilation be the same for Blue Gene/Q?

thanks a lot!

Best Regards,

Wei


On Mar 6, 3:04 pm, Iain Bethune <ibet... at epcc.ed.ac.uk> wrote:
> Hi Wei,
>
> We ported CP2K to the BlueGene/P under PRACE last year.  See here :http://prace-portal.cscs.ch/uploads/tx_pracetmo/CP2K.pdffor details, incuding ARCH files and compiler details.
>
> There were some problems, particularly with the mixed-mode (psmp) version of the code, but if you just want to do MPI it will be fine.
>
> Cheers
>
> - Iain
>
> --
>
> Iain Bethune
> Applications Consultant, EPCC
>
> Email: ibet... at epcc.ed.ac.uk
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>
> On 6 Mar 2012, at 14:02, Wei wrote:
>
>
>
>
>
>
>
>
>
> > Dear all,
>
> > I wonder if there is an efficient version of cp2k designed for IBM
> > Blue Gene? How could I find more information about it? Any suggestion
> > will be highly appreciated.
>
> > Thanks in advance!
>
> > Best Regards,
>
> > Wei Zhang
>
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