[CP2K:8606] error when restarting an AIMD simulation with periodic efield

Ali KACHMAR ali.kac... at gmail.com
Mon Jan 30 16:50:47 CET 2017


Dear Laurent,

Yes. I confirm the error appears only in the cp2k verions 3, and 4.1, and
it Is is most likely this error  is related to PERIODIC_EFIELD section.

 *******************************************************************************
 *   ___
    *
 *  /   \
   *
 * [ABORT]
    *
 *  \___/                             CPASSERT failed
   *
 *    |
   *
 *  O/|
   *
 * /| |
   *
 * / \
 cp_control_utils.F:352 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            2 qs_init_subsys
            1 CP2K


All the best,
Ali

On Mon, Jan 30, 2017 at 1:49 AM, Laurent Joly <ljoly... at gmail.com> wrote:

> Dear Ali,
>
> In the example I sent, I put the maximum number of SCF iteration to 1
> in order to make it fast, but in my original simulation the SCF was
> converged and the same error occurred anyway.
>
> The error also occurs with a standard PBE functional, see the new
> example enclosed.
>
> I can run a long AIMD run with periodic efield without problem, it's
> only when I try to start a new simulation by using a restart file from
> a previous simulation that the error discussed in my previous mail
> occurs, during the tests at the very beginning.
>
> Best regards,
> Laurent
>
> 2017-01-29 20:20 GMT+01:00 Ali KACHMAR <ali.kac... at gmail.com>:
> > Dear Laurent,
> >
> > looking at the output files I spot :
> > *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
> >
> >
> > could you please give it a try with MAX_SCF 10 cycle and CUTOFF 400.
> >
> > If the above test doesn't work, can you please do the same test by
> > commenting the section:
> > &vdW_POTENTIAL
> >  &END vdW_POTENTIAL
> >
> >
> > All the best,
> > Ali
> >
> >
> > On Sun, Jan 29, 2017 at 8:14 PM, Laurent Joly <ljoly... at gmail.com>
> wrote:
> >>
> >> Dear all,
> >>
> >> I've been trying to run AIMD simulations using the PERIODIC_EFIELD
> section
> >> (I'm using CP2K 4.1 compiled with gfortran and ACML). The first
> simulation
> >> goes fine, but when I try to restart the simulation I get this error:
> >>
> >>  CPASSERT failed  in  cp_control_utils.F:354
> >>
> >> Looking into the source code, the test failing concerns real time
> >> propagation:
> >> ! periodic fields don't work with RTP
> >>          CPASSERT(.NOT. do_rtp)
> >>
> >> but apart from adding a restart section at the beginning of the input
> file
> >> I didn't change anything, and in particular I didn't (willingly)
> changed the
> >> RTP parameters.
> >>
> >> Please find enclosed a simple example that reproduces the problem, with
> >> input and ouput files (folder 1 is the first simulation that works,
> folder 2
> >> is the one that fails).
> >>
> >> Is there something I could do to avoid this error?
> >>
> >> Best regards,
> >> Laurent
> >>
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>
> --
> Laurent JOLY
>
> Institut Lumière Matière - Université Lyon 1
> Campus de la Doua, bâtiment Brillouin
> 43 bd du 11 novembre 1918
> 69622 Villeurbanne Cedex, France
>
> Tél: 04 724 326 11 - Fax: 04 724 326 48
> Web: http://ilm-perso.univ-lyon1.fr/~ljoly/
>
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