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.gianno...@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 <moore0...@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 <moore0...@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.gianno...@gmail.com> >>> wrote: >>> >>>> On Mon, May 15, 2017 at 8:16 PM, Barry Moore <moore0...@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@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> >>> -- >>> Barry E Moore II, PhD >>> E-mail: bmoor...@pitt.edu >>> >>> Assistant Research Professor >>> Center for Simulation and Modeling >>> University of Pittsburgh >>> Pittsburgh, PA 15260 >>> >> >> >> >> -- >> Barry E Moore II, PhD >> E-mail: bmoor...@pitt.edu >> >> Assistant Research Professor >> Center for Simulation and Modeling >> University of Pittsburgh >> Pittsburgh, PA 15260 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Barry E Moore II, PhD E-mail: bmoor...@pitt.edu Assistant Research Professor Center for Simulation and Modeling University of Pittsburgh Pittsburgh, PA 15260
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