[gpaw-users] k-point parallelisation

[Ask Hjorth Larsen]

Hello

It's the number of k-points in the 1st Brillouin-zone which counts.
6x6x6 is probably not the final number of IBZ kpts.  Please attach the
logfile from a --dry-run or anything listing the number of IBZ kpts,
and the script while we are at it.

Regards
Ask

2013/10/5 Alexander Hupfer <sonium at gmail.com>:
> Hi,
> I have same trouble with k-points parallelisation. As I understood from a
> earlier post there must be at least one k-point per CPU. However I
> experience "load imbalance" problems with much lower number of CPU nodes
> than this. I use the standard parallelisation options give by:
>
> parallel = {'domain':              None,
>             'band':                1,
>             'stridebands':         False,
>             'sl_auto':             False,
>             'sl_default':          None,
>             'sl_diagonalize':      None,
>             'sl_inverse_cholesky': None,
>             'sl_lcao':             None,
>             'buffer_size':         None}
>
> for example a 6x6x6 kpoint calculation works on 27 nodes, but crashes on 54
> nodes. What can I do about this?
>
> - Alex
>
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