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

[huan... at mail.huji.ac.il]

Dear Iain,

Thank you very much for your rapid response and detailed explanation as 
well as suggestion.

Cheers,
Huan


On Thursday, October 3, 2013 2:45:05 PM UTC+2, IBethune 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: ibe... at epcc.ed.ac.uk <javascript:> 
> Twitter: @IainBethune 
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>
>
>
>
>
>
>
>
> On 3 Oct 2013, at 13:30, hua... at mail.huji.ac.il <javascript:> 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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