[Pw_forum] dedicated wfcdir for PWCOND

[Gabriele Sclauzero]

Dear JD,

J. D. Burton wrote:
> Hi everyone,
> 
>  
> 
> When running PWCOND, is there a way to keep .wfc* files in a dedicated 
> directory other than outdir? I know this can be done in pw.x and it 
> really helps minimize network communication during parallel jobs by 
> keeping the wfc files on the worker nodes. If it’s not there, then I

Actually pwcond.x in the present implementation does not use the wavefunctions produced by 
pw.x, but only the charge density and the informations in the data-file.xml.
The only thing needed to run a standard pwcond calculation is the prefix.save directory. 
If the wavefunction files prefix.wfc are not present, the code will create them in outdir, 
but those files will NOT be used during the calculations (in fact, if you look at their 
size it should be zero).
If there are already the wavefunction files from the previous pw.x calculation, they will 
be left untouched.
This means also that you can do the pwcond calculation with any number of processors, 
irrespectively of how many you used for the pwscf one.

> suppose I can try to put it into PWCOND myself… unless there is some 
> fundamental difficulty that I haven’t thought of yet.

If you are volunteering to extend to pwcond the usage of wfc_dir feature, you're welcome! 
Anyway I don't feel there is the need for that at the moment, since, as I told you, there 
is no network communication issue related to wavefunction files in pwcond.


HTH

GS

> 
>  
> 
> Cheers,
> 
> J. D.
> 
>  
> 
> ************************************
> 
> J. D. Burton, Ph.D.
> 
> jdburton1 at gmail.com
> 
> University of Nebraska Lincoln
> 
> Physics and Astronomy
> 
> Office Ph. (402) 472 2499
> 
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> 
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