[Pw_forum] -D__NEW_PUNCH option

Sergey Lisenkov proffess at yandex.ru
Fri Dec 3 12:16:55 CET 2004

Dear Kostya,

 I got your example file, thank you very much. Now I am trying to adopt that for our environment. It is not so simple, because our batch system automatically defines the nodes for the job.

> It seems like the code could have something like 'wfcdir' in addition
>to 'outdir'. If 'wfcdir' is not defined, it defaults to 'outdir'.
>Then *.wfc files go to this 'wfcdir', together maybe with *.rho and
>*.pot files. Once per geometry step PWSCF could copy *.rho and *.pot
>from 'wfcdir' to 'outdir'. This way the NFS traffic is minimized, and
>there is always a consistent set of files in 'outdir' useful for
>restarting the calculation.

Yes, that's good idea. I will try to implement this, if of course, PWscf team wants to do it by themself.

   Thanks again,
     Best wishes,

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