[Pw_forum] Looking for some guidance with failing tests

[Paolo Giannozzi]

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, fax +39-0432-558222
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