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 <[email protected]> wrote: > On Mon, May 15, 2017 at 6:52 PM, Barry Moore <[email protected]> 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Barry E Moore II, PhD E-mail: [email protected] Assistant Research Professor Center for Simulation and Modeling University of Pittsburgh Pittsburgh, PA 15260
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