[Pw_forum] dedicated wfcdir for PWCOND

[J. D. Burton]

Dear Gabriele,

Thanks for the info. I obviously knew the energy-dependent wavefunctions
calculated in PWCOND are different from the Bloch eigenvectors generated by
the periodic pw.x. I just never noticed that those wfc files made by PWCOND
were empty! So I guess everything is held in the RAM on worker nodes, which
means I just need to be careful about number of processors (available
memory) vs system size.

Thanks again,
J. D.

************************************
J. D. Burton, Ph.D.
jlz101 at unlserve.unl.edu
University of Nebraska Lincoln
Physics and Astronomy
Office Ph. (402) 472 2499
Mobile Ph. (402) 419 9918
213C Ferguson Hall
************************************
"The job of a scientist is to generate wrong ideas as fast as possible."
-- Murray Gell-Mann

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Gabriele Sclauzero
Sent: Thursday, November 19, 2009 1:47 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] dedicated wfcdir for PWCOND

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
> 
> Mobile Ph. (402) 419 9918
> 
> 213C Ferguson Hall
> 
> ************************************
> 
> "The job of a scientist is to generate wrong ideas as fast as possible."
> -- Murray Gell-Mann
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
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