[Pw_forum] Looking for some guidance with failing tests

[Paolo Giannozzi]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170526/e52bc270/attachment.html>