[Q-e-developers] [Q-e-commits] r11163 -- CP test-suite broken

[Biswajit Santra]

Dear Paolo,

The problem is not there.

The problem is that we have added a NOSE_CYCLE in the cpr.f90 which allows
to compute the Nose related parameters self-consistently. We have been
using that for quite some time now for various systems sucessfully.
However, that particular cycle is causing some problem in the test case
of sio2-us-lda.in3 where the simulation is becoming unstable. We have
pointed out that it is because of that cycle. We are trying to fix it.

Just now we have committed cpr.f90 by turning off the Nose cycle, this will
solve the problem of running test cases.

The tcpbo is for running BOMD suing CP damped dynamics which we have
developed here and is working fine, at least for water and ions. We have
not committed the BOMD routines yet but the keywords related to that is
updated. We will commit that soon. If you still find that line in the code
is a problem (which you have mentioned) we will turn off that.

Thanks & best wishes,
Biswajit





Biswajit Santra
Mobile: +1-609-227-9202
Office:  +1-609-258-9371
http://www.princeton.edu/~bsantra/

On Fri, Sep 12, 2014 at 2:36 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> This is likely the reason (or at least, one of the reasons):
>
> +      USE input_parameters,   ONLY: tcpbo ! BS
>
> Unless there is a real need, no new variables should be added to
> input_parameters (and no usage of them should be done after they
> are copied to internal variables)
>
> Paolo
>
> On Fri, 2014-09-12 at 10:14 -0400, Hsin-Yu Ko wrote:
> > Dear Filippo,
> >
> > Thank you very much for bringing up this issue. I will look into this
> > problem today.
> >
> > Thanks,
> > Hsin-Yu
> >
> > On 09/12/2014 09:51 AM, Filippo Spiga wrote:
> > > Dear Hsin-Yu Ko,
> > >
> > > According to build-bot (http://xiexie.syslab.disco.unimib.it:8010/grid)
> this commit introduces changes that break the CP test-suite. See (cut&paste
> in the browser the URL)
> > >
> > >
> http://xiexie.syslab.disco.unimib.it:8010/builders/GNU%204.6.3%2C%20OMP%2C%20check-CP/builds/63
> > >
> http://xiexie.syslab.disco.unimib.it:8010/builders/GNU%204.6.3%2C%20OMP%2C%20check-CP/builds/63/steps/testing%20cp/logs/stdio
> > >
> > > I am not the package maintainer and I am definitely not that expert of
> CP (plus I am at the airport). So far the test-suite were automatically
> running every night and all tests passed until your recent changes. Can you
> please double-check that everything is all right?
> > >
> > > Thanks a lot!
> > >
> > > Cheers,
> > > Filippo
> > >
> > >
> > > On Sep 12, 2014, at 6:26 AM, hsinyu <hsinyu at qeforge.qe-forge.org>
> wrote:
> > >> Author: hsinyu
> > >> Date: 2014-09-12 07:26:42 +0200 (Fri, 12 Sep 2014)
> > >> New Revision: 11163
> > >>
> > >> Removed:
> > >>   trunk/espresso/CPV/examples/EXX-wf-example/water_64/
> > >> Log:
> > >> Remove the misplaced empty directory
> CPV/examples/EXX-wf-example/water_64
> > >>
> > >>
> > >> _______________________________________________
> > >> Q-e-commits mailing list
> > >> Q-e-commits at qe-forge.org
> > >> http://qe-forge.org/mailman/listinfo/q-e-commits
> > > --
> > > Mr. Filippo SPIGA, M.Sc.
> > > Quantum ESPRESSO Foundation
> > > http://filippospiga.info ~ skype: filippo.spiga
> > >
> > > «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
> > >
> > > *****
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> > >
> >
> >
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
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