[Pw_forum] Looking for some guidance with failing tests

[Barry Moore]

Ari,

  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?


I tried GCC 5.4.0 and 4.8.5 with OpenMPI 2.0.2 and IntelMPI 2017. I have
used this version of OpenMPI to compile other packages which pass tests. I
think Paolo answered my questions. Thanks!

Paolo,

These are exactly the tests that give some small discrepancies. It is quite
> possible that some references have not been updated. I am no longer
> following what is happening in testing and hope that somebody will
> eventually take over this aspect.


Okay, that is the information I was looking for. Thank you so much!

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).
>> if you change the cutoffs, you get different results, for sure.
>
>
Just for reference, I ran the code 8 times when I changed the cutoffs. I
was comparing test-to-test not test-to-reference. Hope this helps in some
way.

Thanks again,

Barry

On Sat, May 27, 2017 at 4:14 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Tue, May 23, 2017 at 3:26 PM, Barry Moore <moore0557 at gmail.com> wrote:
>
>>
>> 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
>>
>
> These are exactly the tests that give some small discrepancies. It is
> quite possible that some references have not been updated. I am no longer
> following what is happening in testing and hope that somebody will
> eventually take over this aspect.
>
> 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).
>>
>
> if you change the cutoffs, you get different results, for sure.
>
> 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.
>>
>
> if you have a case in which two different runs for the same data give
> significantly different results, please provide an input an the related
> outputs.
>
> Paolo
>
>
>> - 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
>>
>> _______________________________________________
>> 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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