<div dir="ltr"><div>Hi,</div><div>Thanks a lot for your suggestion. Making &RESTART_RTP FALSE under &EXT_HISTORY solved the problem. </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 26 May 2022 at 12:27, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi this is the reason why your job stops: ! periodic fields don't work with RTP CPASSERT(.NOT. do_rtp) If you don't activate RTP, please send your input to further investigate. If you want to use RTP, you can have periodic efields with the current version of the code. regards Juerg Hutter ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Rajorshi Chattopadhyay <<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a>> Sent: Wednesday, May 25, 2022 3:05 PM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Subject: Re: [CP2K:17034] CPASSERT failed when trying to restart AIMD with periodic efield Hello, Sorry for missing out on this important information. Here is the full error: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ cp_control_utils.F:431 * ******************************************************************************* ===== Routine Calling Stack ===== 2 qs_init_subsys 1 CP2K On Wed, 25 May 2022 at 14:04, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>>> wrote: Hi there should be important information printed together with the CPASSERT failure. Can you provide this, so we get a hint on the source of the problem? regards Juerg Hutter ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>> on behalf of Rajorshi Chattopadhyay <<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a><mailto:<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a>>> Sent: Wednesday, May 25, 2022 10:58 AM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: [CP2K:17027] CPASSERT failed when trying to restart AIMD with periodic efield Hello all, I am trying to run an AIMD simulation to calculate wannier centers in the presence of an external electric field (cp2k version 9.1.0). I equilibrate the system (in the presence of the efield) and then use the .restart and .wfn files to run a production simulation. However, during the production run, I encounter the 'CPASSERT failed' error. Here are the important sections of the input file for production simulation: &EXT_RESTART RESTART_FILE_NAME Water_amb_Bulk_efield-1.restart &END EXT_RESTART &DFT BASIS_SET_FILE_NAME ./BASIS_MOLOPT POTENTIAL_FILE_NAME ./GTH_POTENTIALS &MGRID CUTOFF 280 REL_CUTOFF 40 NGRIDS 5 &END MGRID &SCF SCF_GUESS RESTART MAX_SCF 1000 &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT &END SCF &PERIODIC_EFIELD INTENSITY 5.0E-3 POLARISATION 1.0 0.0 0.0 &END PERIODIC_EFIELD &LOCALIZE METHOD CRAZY EPS_LOCALIZATION 1.0E-8 MAX_ITER 2000 &PRINT &MOLECULAR_DIPOLES PERIODIC TRUE &EACH MD 2 &END EACH &END MOLECULAR_DIPOLES &WANNIER_CENTERS IONS+CENTERS FILENAME =<a href="http://water_wannier.xyz" rel="noreferrer" target="_blank">water_wannier.xyz</a><<a href="http://water_wannier.xyz" rel="noreferrer" target="_blank">http://water_wannier.xyz</a>><<a href="http://water_wannier.xyz" rel="noreferrer" target="_blank">http://water_wannier.xyz</a>> &EACH MD 2 &END EACH &END WANNIER_CENTERS &END PRINT &END LOCALIZE &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NN10 &END XC_GRID &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL BLYP &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &PRINT &MOMENTS PERIODIC TRUE FILENAME = moment.out &EACH MD 2 &END EACH &END MOMENTS &END PRINT &END DFT When I use the same script but without the &PERIODIC EFIELD part, this problem is solved. Can you give some suggestions to get over this issue ? Thanking you in advance -- With Regards, Rajorshi Chattopadhyay, PhD Researcher in Mineralogy/Crystallography, Institut für Geologie und Mineralogie, Universität zu Köln, Germany -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%252Bunsubscribe@googlegroups.com" target="_blank">cp2k%2Bunsubscribe@googlegroups.com</a>><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%252Bunsubscribe@googlegroups.com" target="_blank">cp2k%2Bunsubscribe@googlegroups.com</a>>>. 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To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%252Bunsubscribe@googlegroups.com" target="_blank">cp2k%2Bunsubscribe@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB07595B068CC804C61A0E919A9FD69%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB07595B068CC804C61A0E919A9FD69%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. -- With Regards, Rajorshi Chattopadhyay, PhD Researcher in Mineralogy/Crystallography, Institut für Geologie und Mineralogie, Universität zu Köln, Germany -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB07594A6DAD79431CA39E0C599FD99%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB07594A6DAD79431CA39E0C599FD99%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. </blockquote></div> -- <div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>With Regards,</div><div>Rajorshi Chattopadhyay,</div><div>PhD Researcher in Mineralogy/Crystallography,</div><div>Institut für Geologie und Mineralogie,</div><div>Universität zu Köln, Germany </div><div style="font-size:small"> </div><div style="font-size:small"></div></div></div></div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. 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