[Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0

[Phanikumar Pentyala]

Sorry Prof. Paolo
​, I mean final conclusion was that. Can you please explain me what was the
solution for my problem?


Thank you

Regards
Phanikumar




Message: 6
> Date: Fri, 22 Sep 2017 23:00:09 +0530
> From: Phanikumar Pentyala <phani12.chem at gmail.com>
> Subject: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in
>         QE-GPU-5.4.0
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAOgLYHH2pUuQkiQpvFgAiO6nUm=-b91sEXG=9hmV-C9yko8ZLQ at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE users
>
> I am working on improving properties of doped metal oxides. Installation of
> QE-GPU-5.4.0 was done without any errors then I am trying to optimize my
> structure (CeO2). After successfully submission of my calculations, either
> I am reaching to a stage with *oscillations of total energy *OR calculation
> automatically *stops without any error**.* I thought of it's because of BAD
> input parameters, so I changed so many parameters as suggested by so many
> users in pw_forum like mixing_bata, mixing_dim, smearing, dgauss and based
> on exchange correlation functional (NCPP, USPP) I changed ecutwfc and
> ecutrho also, but NO use.
>
> After through search, I got a similar previous reported problem (it's very
> old): http://qe-forge.org/pipermail/pw_forum/2009-March/086558.html
>
> Same above input file (mine) I tried in 4 processor CPU (desktop) installed
> QE-5.4.0. Calculation achieved convergence smoothly.
>
> In the previous thread (link) Prof. Paolo Giannozzi told that it's because
> of intel compilers problem and solution for this was linking of local blas.
> This I didn't understand, can you explain in elaborated way? These are my
> server details
>
> linux: *centOS*
>
> Server: *FUJITSU Server PRIMERGY RX2540 M2*
>
> GPU card:
>
> *NVIDIA Tesla K40 (2 number)*
>
>
> *intel 2017.1.132 for both mpi and mkl libraries*
>
>
> *CUDA-8.0.44*
> P.S: Input file attached
>
> Thank You
>
>
>
> Regards
>
> Phanikumar
> Research Scholar
> IIT Kharagpur, Kharagpur
> West Bengal, India.
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> ------------------------------
>
> Message: 7
> Date: Fri, 22 Sep 2017 21:54:55 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers
>         in      QE-GPU-5.4.0
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAPMgbCvQyv2iUfxHsHG74DCSm0mcN4aXUBG0mH9OtVzMv2w7GQ at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Fri, Sep 22, 2017 at 7:30 PM, Phanikumar Pentyala <
> phani12.chem at gmail.com
> > wrote:
>
> In the previous thread (link) Prof. Paolo Giannozzi told that it's because
> > of intel compilers problem and solution for this was linking of local
> blas.
> >
>
> ?I really didn?t say everything I said?(Yogi Berra)
>
> --
> 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
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