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.c...@gmail.com> > Subject: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in > QE-GPU-5.4.0 > To: PWSCF Forum <pw_forum@pwscf.org> > Message-ID: > <CAOgLYHH2pUuQkiQpvFgAiO6nUm=-b91sEXG=9hmV-C9yko8ZLQ@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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170922/ > d8d8957d/attachment-0001.html > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: ceo2.in > Type: application/octet-stream > Size: 4934 bytes > Desc: not available > Url : http://pwscf.org/pipermail/pw_forum/attachments/20170922/ > d8d8957d/attachment-0001.obj > > ------------------------------ > > Message: 7 > Date: Fri, 22 Sep 2017 21:54:55 +0200 > From: Paolo Giannozzi <p.gianno...@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@pwscf.org> > Message-ID: > <CAPMgbCvQyv2iUfxHsHG74DCSm0mcN4aXUBG0mH9OtVzMv2w7GQ@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > On Fri, Sep 22, 2017 at 7:30 PM, Phanikumar Pentyala < > phani12.c...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170922/ > 07d6372c/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 122, Issue 23 > ***************************************** >
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