[CPMD-list] Parallelization on k-points

[Ari.P.Seitsonen at iki.fi]

Dear Audrius,

> We have a new cluster here in Basel, and I began running big jobs of 
> Ag(111) surface. I noticed that each k-point is done in serial. Would it 
> make a difference to do each of, let's say, 8 different k-points on a 
> different node? Is it difficult to implement? Would there be any time 
> economy or not?

The k point parallellisation is/would be indeed _very_ efficient as
the k points are very independent. It wouldn't be too much of work, I
believe (I did it once in a couple of days, yet on an smaller code,
once one knows the code it probably wouldn't take even that long. One
important issue is of course I/O, whether to write the restart files
in parallel, only on a single node etc).

    Exhausted Greetings from again-sunny Zurich,

       apsi

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