[CP2K:8605] error when restarting an AIMD simulation with periodic efield

Matt W MattWa... at gmail.com
Mon Jan 30 17:19:33 CET 2017


Hi Laurent,

this must be a bug.

Untested, but can you try setting

RESTART_RTP

to .FALSE. in the EXT_RESTART section. 

Or indeed try with RESTART_DEFAULT to .FALSE. and add things in as needed 
only.

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.

Matt


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, 
> Laurent 
>
> 2017-01-29 20:20 GMT+01:00 Ali KACHMAR <ali.k... at gmail.com <javascript:>>: 
>
> > 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 
> <javascript:>> 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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