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, fax +39-0432-558222
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