[Pw_forum] Looking for some guidance with failing tests

[Barry Moore]

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 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
> _______________________________________________
> 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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