[Pw_forum] phonon calculation for large system

[Gabriele Sclauzero]

Paolo Giannozzi wrote:
> On Apr 30, 2009, at 9:46 , Gabriele Sclauzero wrote:
> 
>> i think that this kind of parallelization has already been  exploited
>> in the latest versions of CVS, in order to use ph.x on the GRID.
>> I don't know if all the related problems have been fixed at this stage
> 
> they have, but I am not sure you can run hundreds of atoms on the grid:
> the single-q, single-mode calculation has to fit into the memory of  
> each node.

Of course, you are right. Anyway, I think you can use this parallelization level even on a 
cluster, so that you do not have to do modes and irreps sequentially, but you can split 
them in concurrently running (multiprocessor) jobs so that you-ll have an actual speed-up. 
Or are you forced to use a single processor in order to exploit this start_q, last_q,... 
keywords?

GS


> 
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
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