[Pw_forum] Looking for some guidance with failing tests

[Barry Moore]

Paolo,

Thank you. Is there any documentation where I can quickly see which tests
this issue would creep in? I will check the other failing tests with better
conv_thr.

> I have never run QE in my academic career
> time to start


The scientific problems I am interested in aren't solved by this package,
but through support I will probably have to get more familiar.

- Barry

On Mon, May 15, 2017 at 1:57 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Mon, May 15, 2017 at 6:52 PM, Barry Moore <moore0557 at gmail.com> wrote:
>
> > pw_langevin - langevin.in: **FAILED**.
> > pw_langevin - langevin_smc.in: **FAILED**.
> > [...]
> > Is this expected?
>
> yes. The "langevin" test is stochastic and you get different results
> if you run in serial and in parallel. It should actually be removed.
>
> > There are about 30 failing tests total. They are all "very close" to the
> correct answer, but not the correct answer.
>
> Then they are correct. There are two reasons why the results may differ:
> - randomized initial wavefunctions depend upon the number of
> processors and may result in slightly different paths to convergence
> and to a slightly different end point. Such difference may be
> minimized by tightening convergence criteria
>  (conv_thr)
> - Those oh so fast mathematical libraries are not always oh so accurate
>
> > I have never run QE in my academic career
>
> time to start
>
> 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
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>



-- 
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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