[CP2K:4691] How many cores can CP2K utilize in parallel computing.

[Huan Wang]

Dear Iain,

Do you know what is the recommended memory per core for NAMD & CP2K?
Is that possible/often happened when the speed of computations slowed down
due to the memory was insufficient?

Best wishes,
Huan





On Thu, Oct 3, 2013 at 2:45 PM, Iain Bethune <ibet... at epcc.ed.ac.uk> wrote:

> Dear Huan,
>
> Like other parallel programs which make use of MPI, CP2K does not know or
> care exactly where each MPI process is running.  Allocation and placement
> of MPI processes onto physical nodes is up to the MPI library you have
> installed on your cluster.  We regularly run CP2K on several thousands of
> CPU cores on large-scale HPC machines, so depending on the size of system
> you wish to study you will find CP2K to be very scalable.  Without knowing
> more, I would suggest that you benchmark CP2K with your existing system to
> better understand the performance and scalability.
>
> How to run a parallel job across multiple compute nodes across depends
> exactly on which MPI library (e.g. OpenMPI, MPICH2, Intel MPI...) you use
> and if you use any batch job submission system (e.g. SLURM, PBS, Sun Grid
> Engine...).  Typically, one needs to have the mpi deamon running on each
> node and all the nodes added to a node-list file or similar, then the
> 'mpirun' command will launch MPI ranks across your two nodes.  Best thing
> is to speak to your local systems administrators who may be able to help
> more specifically.
>
> Also, you might consider upgrading to a more recent release of CP2K as 2.3
> is over a year old and there have been many improvements, new features and
> performance improvements since.
>
> Cheers
>
> - Iain
>
> --
>
> Iain Bethune
> Project Manager, EPCC
>
> Email: ibet... at epcc.ed.ac.uk
> Twitter: @IainBethune
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>
>
>
>
>
>
>
> On 3 Oct 2013, at 13:30, huan... at mail.huji.ac.il wrote:
>
> > 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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