[Pw_forum] Looking for some guidance with failing tests

[Ari P Seitsonen]

Dear Barry,

   If you let me intervene a little bit; how did you(?) compile the code? 
Some (most?) recent Intel compiler suites are known to be very buggy, 
gcc/gfortran is much more reliable. Did you try first to create a serial 
executable, should your MPI have an issue?

     Greetings from Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Fri, 26 May 2017, Barry Moore wrote:

> Basically, you aren't worried that the tests I mention would give different results, or non-convergence,
> on differing number of cores or when running multiple times. If that is the case, I won't worry either
> but as a non-user these "tests" are very misleading.
> - Barry
> 
> On Fri, May 26, 2017 at 1:24 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>       They are not "failing", they almost invariably give tiny differences that are almost always
>       irrelevant.
> 
> Paolo
> 
> On Fri, May 26, 2017 at 6:58 PM, Barry Moore <moore0557 at gmail.com> wrote:
>       Paolo,
> I am hopeful someone can help me understand these failures. Are these tests expected to fail
> in parallel?
> 
> - Barry
> 
> On Tue, May 23, 2017 at 9:26 AM, Barry Moore <moore0557 at gmail.com> wrote:
>       Paolo,
> pw_b3lyp
> b3lyp-O
> pw_dft
> dft8
> pw_noncolin
> noncolin
> noncolin-constrain_atomic
> noncolin-constrain_total
> pw_relax
> relax-bfgs_ndim3
> pw_pawatom
> paw-vcbfgs
> pw_vdw
> vdw-d
> vdw1
> vdw2
> vdw5
> vdw6
> pw_xdm
> xdm
> 
> Above is a list of tests which look like convergence problems. I grabbed b3lyp-O.in
> and ran this numerous times with different settings (conv_thr and electron_maxstep),
> different numbers of processors (1-8), and larger cutoffs (doubled ecutwfc and
> ecutfock). I get a different result every time AND on some numbers of processors the
> SCF doesn't converge... I also noticed that the oxygen atom is slightly offset from
> center and moving it to the origin helps (the convergence issues on differing
> processors remains). I was hoping if you could comment on these tests too.
> 
> - Barry 
> 
> On Mon, May 15, 2017 at 3:10 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>       On Mon, May 15, 2017 at 8:16 PM, Barry Moore <moore0557 at gmail.com> wrote:
>
>       > Thank you. Is there any documentation where I can quickly see which
>       tests
>       > this issue would creep in?
>
>       no, it's quite unpredictable
>
>       > I will check the other failing tests with better conv_thr.
>
>       you will need to re-run reference output as well
>
>       Paolo
>       --
>       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
>       _______________________________________________
>       Pw_forum mailing list
>       Pw_forum at pwscf.org
>       http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
> 
> 
> --
> Barry E Moore II, PhD
> E-mail: bmooreii at pitt.edu
> 
> Assistant Research Professor
> Center for Simulation and Modeling
> University of Pittsburgh
> Pittsburgh, PA 15260
> 
> 
> 
> 
> --
> Barry E Moore II, PhD
> E-mail: bmooreii at pitt.edu
> 
> Assistant Research Professor
> Center for Simulation and Modeling
> University of Pittsburgh
> Pittsburgh, PA 15260
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
> 
> 
> --
> 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
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
> 
> 
> --
> Barry E Moore II, PhD
> E-mail: bmooreii at pitt.edu
> 
> Assistant Research Professor
> Center for Simulation and Modeling
> University of Pittsburgh
> Pittsburgh, PA 15260
> 
>