[QE-developers] ESM examples does not reproduce the reference results

[Seyed Javad Azimi]

On Thu, Jun 28, 2018 at 10:17 AM, Seyed Javad Azimi < [ mailto:j.azimi at email.kntu.ac.ir | j.azimi at email.kntu.ac.ir ] > wrote: 




Yes, the discrepancy reduces to pbc case (also a bit for bc3, as mentioned by Paolo) when FFT library is included. 



you mean: including an external FFT library? 
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Yes, the external FFT v3 (fftw3) lib from Ubuntu 16.04 repository. 
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(My first execution was on a clean virtual Ubuntu 16.04 only with gfortran compiler + qe internal LAPACK/BLAS without FFT & MPI ) 

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you mean: using the internal FFT in clib/fftw.c? 
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Yes, I mean using internal LAPACK/BLAS with the old internal FFT in clib. 
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Paolo 


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It seems that it depends on FFT, however for the pbc case inconsistency is still there. 

Does it challenge the reliability of the results ?! 

Thanks for all comments. 
Javad 


From: "Paolo Giannozzi" < [ mailto:p.giannozzi at gmail.com | p.giannozzi at gmail.com ] > 
To: "developers" < [ mailto:developers at lists.quantum-espresso.org | developers at lists.quantum-espresso.org ] > 
Cc: "Seyed Javad Azimi" < [ mailto:j.azimi at email.kntu.ac.ir | j.azimi at email.kntu.ac.ir ] > 
Sent: Thursday, June 28, 2018 9:27:24 AM 
Subject: Re: [QE-developers] ESM examples does not reproduce the reference results 

Same results in serial execution and with a different compiler. There are also some differences for the case bc3 at large |z| (> 5). 

Paolo 

On Wed, Jun 27, 2018 at 2:40 PM, Paolo Giannozzi < [ mailto:p.giannozzi at gmail.com | p.giannozzi at gmail.com ] > wrote: 

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This is what I get, and it seems ok. I found differences with reference .esm files only for the pbc case. Don't know why. 

Paolo 

On Wed, Jun 27, 2018 at 12:33 PM, Seyed Javad Azimi < [ mailto:j.azimi at email.kntu.ac.ir | j.azimi at email.kntu.ac.ir ] > wrote: 

BQ_BEGIN

Dear Developers, 

I have noticed that the ESM example in qe/PW and qe/NEB does not reproduce the reference results for calculated potentials in .esm files and the divergency is huge. 
The reference results were calculated with 6.1 but the next releases of qe (also 6.3-rc2) does not produce compatible results with reference .esm files (the .out files are compatible). 
I have checked with various compilers and libraries and here I have attached one executed with gfortran + internal BLAS/LAPACK. 

Maybe it needs a small fix ! 

Best, 
Javad 

-- 
Seyed Javad Azimi 
PhD student | Physics Department 
K. N. Toosi University of Technology, Tehran, Iran. 
Università di Modena e Reggio Emilia, Modena, Italia. 

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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy 
Phone +39-0432-558216, fax +39-0432-558222 


BQ_END




-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy 
Phone +39-0432-558216, fax +39-0432-558222 



-- 
Seyed Javad Azimi 
PhD student | Physics Department 
K. N. Toosi University of Technology, Tehran, Iran. 
Università di Modena e Reggio Emilia, Modena, Italia. 

_______________________________________________ 
developers mailing list 
[ mailto:developers at lists.quantum-espresso.org | developers at lists.quantum-espresso.org ] 
[ https://lists.quantum-espresso.org/mailman/listinfo/developers | https://lists.quantum-espresso.org/mailman/listinfo/developers ] 


BQ_END




-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy 
Phone +39-0432-558216, fax +39-0432-558222 



-- 
Seyed Javad Azimi 
PhD student | Physics Department 
K. N. Toosi University of Technology, Tehran, Iran. 
Università di Modena e Reggio Emilia, Modena, Italia. 
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