[CP2K:8605] error when restarting an AIMD simulation with periodic efield
MattWa... at gmail.com
Mon Jan 30 17:19:33 CET 2017
this must be a bug.
Untested, but can you try setting
to .FALSE. in the EXT_RESTART section.
Or indeed try with RESTART_DEFAULT to .FALSE. and add things in as needed
Somehow, and I can't see how straight off, I'd think that this must trigger
a bit of real time propagation code and cause the problem.
On Sunday, January 29, 2017 at 10:49:43 PM UTC, Laurent Joly 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,
> > 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 <ljol... at gmail.com
> >> Dear all,
> >> I've been trying to run AIMD simulations using the PERIODIC_EFIELD
> >> (I'm using CP2K 4.1 compiled with gfortran and ACML). The first
> >> 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
> >> 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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