doing properties calculations in parallel...
akoh... at gmail.com
Wed Jul 18 00:19:02 UTC 2007
this was mentioned in a reply to some thread before, but i thought it
might be better to discuss this independently:
i was wondering, whether there would be a way to have some
of the more time-consuming analysis, that is run during a quickstep
MD, being done on a separate set of nodes. e.g. with the 'beloved'
calculation of wannier centers. since that type of calculation is
independent, one could just transfer the wavefunction, coordinates
and then have a seperate communicator compute the centers, why the
regular MD can just go on.
perhaps, there are other potential targets for that approach as
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