<div dir="ltr">Hi Laurent,<div><br></div><div>this must be a bug.</div><div><br></div><div>Untested, but can you try setting</div><div><br></div><div><div>RESTART_RTP</div></div><div><br></div><div>to .FALSE. in the EXT_RESTART section. </div><div><br></div><div>Or indeed try with RESTART_DEFAULT to .FALSE. and add things in as needed only.</div><div><br></div><div>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.</div><div><br></div><div>Matt</div><div><br><br>On Sunday, January 29, 2017 at 10:49:43 PM UTC, Laurent Joly wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear Ali,
<br>
<br>In the example I sent, I put the maximum number of SCF iteration to 1
<br>in order to make it fast, but in my original simulation the SCF was
<br>converged and the same error occurred anyway.
<br>
<br>The error also occurs with a standard PBE functional, see the new
<br>example enclosed.
<br>
<br>I can run a long AIMD run with periodic efield without problem, it's
<br>only when I try to start a new simulation by using a restart file from
<br>a previous simulation that the error discussed in my previous mail
<br>occurs, during the tests at the very beginning.
<br>
<br>Best regards,
<br>Laurent
<br>
<br>2017-01-29 20:20 GMT+01:00 Ali KACHMAR <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="zrZDoTMcAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ali.k...@gmail.com</a>>:
<br>> Dear Laurent,
<br>>
<br>> looking at the output files I spot :
<br>> *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
<br>>
<br>>
<br>> could you please give it a try with MAX_SCF 10 cycle and CUTOFF 400.
<br>>
<br>> If the above test doesn't work, can you please do the same test by
<br>> commenting the section:
<br>> &vdW_POTENTIAL
<br>>  &END vdW_POTENTIAL
<br>>
<br>>
<br>> All the best,
<br>> Ali
<br>>
<br>>
<br>> On Sun, Jan 29, 2017 at 8:14 PM, Laurent Joly <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="zrZDoTMcAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ljol...@gmail.com</a>> wrote:
<br>>>
<br>>> Dear all,
<br>>>
<br>>> I've been trying to run AIMD simulations using the PERIODIC_EFIELD section
<br>>> (I'm using CP2K 4.1 compiled with gfortran and ACML). The first simulation
<br>>> goes fine, but when I try to restart the simulation I get this error:
<br>>>
<br>>>  CPASSERT failed  in  cp_control_utils.F:354
<br>>>
<br>>> Looking into the source code, the test failing concerns real time
<br>>> propagation:
<br>>> ! periodic fields don't work with RTP
<br>>>          CPASSERT(.NOT. do_rtp)
<br>>>
<br>>> but apart from adding a restart section at the beginning of the input file
<br>>> I didn't change anything, and in particular I didn't (willingly) changed the
<br>>> RTP parameters.
<br>>>
<br>>> Please find enclosed a simple example that reproduces the problem, with
<br>>> input and ouput files (folder 1 is the first simulation that works, folder 2
<br>>> is the one that fails).
<br>>>
<br>>> Is there something I could do to avoid this error?
<br>>>
<br>>> Best regards,
<br>>> Laurent
<br>>>
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<br>
<br>
<br>-- 
<br>Laurent JOLY
<br>
<br>Institut Lumière Matière - Université Lyon 1
<br>Campus de la Doua, bâtiment Brillouin
<br>43 bd du 11 novembre 1918
<br>69622 Villeurbanne Cedex, France
<br>
<br>Tél: 04 724 326 11 - Fax: 04 724 326 48
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<br></blockquote></div></div>