[Pw_forum] performance of occupation='fixed' and ='smearing'

[shypirate]

Thank you for your replying.
But after I make a "diff", I still have trouble to find out the difference resulting in performance difference. For example, the data in "G cutoff" and "Largest allocated arrays" and "Largest temporary arrays" sections take exactly the same values. So, which parameter do you suggest is candidate for performance difference?
Hope for your suggestions,
Best Wishes,
Y.P.Wang


2009-09-10 



shypirate 



发件人： Paolo Giannozzi 
发送时间： 2009-09-10  14:47:16 
收件人： PWSCF Forum 
抄送： 
主题： Re: [Pw_forum] performance of occupation='fixed' and ='smearing' 
 
On Sep 10, 2009, at 5:03 , shypirate wrote:
> If I set occupation='smearing', it takes about 6 minutes for
> one diagonalization step, but 24 minutes for occupation='fixed'.
> I have set the same "nbnd" and "K_POINTS" for both.
> My question is, why is the performance difference?
make a "diff" between the two outputs and you will see why.
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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