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
