<div dir="ltr"><div class="gmail_extra">Sorry Prof. Paolo<div style="font-family:times new roman,serif;display:inline" class="gmail_default">, I mean final conclusion was that. Can you please explain me what was the solution for my problem?<br><br><br></div><div style="font-family:times new roman,serif;display:inline" class="gmail_default">Thank you<br><br></div><div style="font-family:times new roman,serif;display:inline" class="gmail_default">Regards<br></div><div style="font-family:times new roman,serif;display:inline" class="gmail_default">Phanikumar<br></div><br><br><br><div class="gmail_quote"><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Message: 6<br>
Date: Fri, 22 Sep 2017 23:00:09 +0530<br>
From: Phanikumar Pentyala <<a href="mailto:phani12.chem@gmail.com">phani12.chem@gmail.com</a>><br>
Subject: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in<br>
QE-GPU-5.4.0<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOgLYHH2pUuQkiQpvFgAiO6nUm=-<wbr>b91sEXG=<a href="mailto:9hmV-C9yko8ZLQ@mail.gmail.com">9hmV-C9yko8ZLQ@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE users<br>
<br>
I am working on improving properties of doped metal oxides. Installation of<br>
QE-GPU-5.4.0 was done without any errors then I am trying to optimize my<br>
structure (CeO2). After successfully submission of my calculations, either<br>
I am reaching to a stage with *oscillations of total energy *OR calculation<br>
automatically *stops without any error**.* I thought of it's because of BAD<br>
input parameters, so I changed so many parameters as suggested by so many<br>
users in pw_forum like mixing_bata, mixing_dim, smearing, dgauss and based<br>
on exchange correlation functional (NCPP, USPP) I changed ecutwfc and<br>
ecutrho also, but NO use.<br>
<br>
After through search, I got a similar previous reported problem (it's very<br>
old): <a href="http://qe-forge.org/pipermail/pw_forum/2009-March/086558.html" rel="noreferrer" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2009-March/086558.<wbr>html</a><br>
<br>
Same above input file (mine) I tried in 4 processor CPU (desktop) installed<br>
QE-5.4.0. Calculation achieved convergence smoothly.<br>
<br>
In the previous thread (link) Prof. Paolo Giannozzi told that it's because<br>
of intel compilers problem and solution for this was linking of local blas.<br>
This I didn't understand, can you explain in elaborated way? These are my<br>
server details<br>
<br>
linux: *centOS*<br>
<br>
Server: *FUJITSU Server PRIMERGY RX2540 M2*<br>
<br>
GPU card:<br>
<br>
*NVIDIA Tesla K40 (2 number)*<br>
<br>
<br>
*intel 2017.1.132 for both mpi and mkl libraries*<br>
<br>
<br>
*CUDA-8.0.44*<br>
P.S: Input file attached<br>
<br>
Thank You<br>
<br>
<br>
<br>
Regards<br>
<br>
Phanikumar<br>
Research Scholar<br>
IIT Kharagpur, Kharagpur<br>
West Bengal, India.<br>
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Message: 7<br>
Date: Fri, 22 Sep 2017 21:54:55 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers<br>
in QE-GPU-5.4.0<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAPMgbCvQyv2iUfxHsHG74DCSm0mcN4aXUBG0mH9OtVzMv2w7GQ@mail.gmail.com">CAPMgbCvQyv2iUfxHsHG74DCSm0mc<wbr>N4aXUBG0mH9OtVzMv2w7GQ@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Fri, Sep 22, 2017 at 7:30 PM, Phanikumar Pentyala <<a href="mailto:phani12.chem@gmail.com">phani12.chem@gmail.com</a><br>
> wrote:<br>
<br>
In the previous thread (link) Prof. Paolo Giannozzi told that it's because<br>
> of intel compilers problem and solution for this was linking of local blas.<br>
><br>
<br>
?I really didn?t say everything I said?(Yogi Berra)<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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</blockquote></div><br></div></div>