Paolo, I am hopeful someone can help me understand these failures. Are these tests expected to fail in parallel?
- Barry On Tue, May 23, 2017 at 9:26 AM, Barry Moore <[email protected]> wrote: > Paolo, > > 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 > > Above is a list of tests which look like convergence problems. 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). 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. > > - Barry > > On Mon, May 15, 2017 at 3:10 PM, Paolo Giannozzi <[email protected]> > wrote: > >> On Mon, May 15, 2017 at 8:16 PM, Barry Moore <[email protected]> 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 >> [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 > -- 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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