WFN RESTART and <doing properties calculations in parallel...>

Teodoro Laino teodor... at gmail.com
Thu Aug 9 17:59:57 CEST 2007


Hi Axel,

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)..

Cheers
Teo

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
> rather
> independent, one could just transfer the wavefunction, coordinates
> etc.
> 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
> well...
>
> cheers,
>    axel.
>
>
> >




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