WFN RESTART and <doing properties calculations in parallel...>
teodor... at gmail.com
Thu Aug 9 17:59:57 CEST 2007
As we were discussing few time ago finally I had some time to convert
the RESTART of the wavefunction
into a real print_key.
So dumping and storing in different files the RESTART of the WFN (for
example only when the SCF is converged for each MD step) can be
a way to do a post process in parallel to compute the properties you
want.. (restarting from the proper .restart file and the corresponding
RESTART-??-whatever.wfn file of the wavefunction)..
On 18 Jul 2007, at 02:19, Axel wrote:
> hi all,
> 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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