<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>>> <br>>> -- <br>>> You received this message because you are subscribed to the Google Groups <br>>> "cp2k" group. <br>>> To unsubscribe from this group and stop receiving emails from it, send an <br>>> email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="zrZDoTMcAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>. <br>>> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="zrZDoTMcAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. <br>>> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>. <br>>> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>. <br>> <br>> <br>> -- <br>> You received this message because you are subscribed to a topic in the <br>> Google Groups "cp2k" group. <br>> To unsubscribe from this topic, visit <br>> <a href="https://groups.google.com/d/topic/cp2k/ukrc1wgFreg/unsubscribe" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/ukrc1wgFreg/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/ukrc1wgFreg/unsubscribe';return true;">https://groups.google.com/d/<wbr>topic/cp2k/ukrc1wgFreg/<wbr>unsubscribe</a>. <br>> To unsubscribe from this group and all its topics, send an email to <br>> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="zrZDoTMcAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>. <br>> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="zrZDoTMcAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. <br>> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>. <br>> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>. <br> <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 <br>Web: <a href="http://ilm-perso.univ-lyon1.fr/~ljoly/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Film-perso.univ-lyon1.fr%2F~ljoly%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGJcUUZA7dWoWI-J29rhiLC7Qel3Q';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Film-perso.univ-lyon1.fr%2F~ljoly%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGJcUUZA7dWoWI-J29rhiLC7Qel3Q';return true;">http://ilm-perso.univ-lyon1.<wbr>fr/~ljoly/</a> <br></blockquote></div></div>