[Pw_forum] Looking for some guidance with failing tests
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Fri May 26 20:42:20 CEST 2017
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
>
>
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