The above all calculation errors are regarding nspin=1. When I tried with nspin=2 the error coming same as previously reported (link)
Yes, I tried same calculation (both nspin=1 and nspin=2) in 4 processors CPU (desktop), which is QE-5.4.0 linked with openmpi1.8.7 and local blas libraries, convergence achieved. Thank You Regards Phanikumar Message: 6 > Date: Fri, 22 Sep 2017 23:00:09 +0530 > From: Phanikumar Pentyala <[email protected]> > Subject: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in > QE-GPU-5.4.0 > To: PWSCF Forum <[email protected]> > Message-ID: > <[email protected] > ail.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/d8d > 8957d/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/d8d > 8957d/attachment-0001.obj > > ------------------------------ > > Message: 7 > Date: Fri, 22 Sep 2017 21:54:55 +0200 > From: Paolo Giannozzi <[email protected]> > Subject: Re: [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers > in QE-GPU-5.4.0 > To: PWSCF Forum <[email protected]> > Message-ID: > <[email protected] > ail.com> > Content-Type: text/plain; charset="utf-8" > > On Fri, Sep 22, 2017 at 7:30 PM, Phanikumar Pentyala < > [email protected] > > 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/20170922/07d > 6372c/attachment-0001.html > > ------------------------------ > > > 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 > On Sat, Sep 23, 2017 at 12:42 PM, Phanikumar Pentyala < > > phani12.chem at gmail.com <http://pwscf.org/mailman/listinfo/pw_forum>> wrote: > > I mean final conclusion was that. > > > no it wasn't. It was a different error for a different version of the code > run on different hardware and a different compiler > > -- > 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/20170923/0b988f75/attachment.html > > > >
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