<div dir="ltr"><div>Hello,</div><div><br></div><div>Yes, the simulation restarts, runs several steps and terminates with this error. <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 10 Jun 2022 at 10:23, Matt Watkins <<a href="mailto:mattwatkinsuk@gmail.com">mattwatkinsuk@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">It could be directly related to CP2K but looks suspiciously like a memory leak in the MPI stack. <div>Just checking - it restarted OK and ran several steps before that error?<br><div>If there are no better ideas suggested, I'd check if there was a newer executable available and check reproducibility / report to your helpdesk.<br>Matt</div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 10 June 2022 at 09:02:02 UTC+1 <a href="mailto:rajors...@gmail.com" target="_blank">rajors...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>I face another problem while trying to restart calculations with periodic electric fields. After running for some steps, I get the following error :</div><div><br></div><div>[1654828609.897841] [jwc01n044:28373:0] ib_md.c:329 UCX ERROR ibv_reg_mr(address=0x134e71de0, length=5664, access=0xf) failed: Cannot allocate memory<br>[1654828609.897897] [jwc01n044:28373:0] ucp_mm.c:137 UCX ERROR failed to register address 0x134e71de0 mem_type bit 0x1 length 5664 on md[5]=mlx5_0: Input/output error (md reg_mem_types 0x15)<br>[1654828609.897902] [jwc01n044:28373:0] ucp_request.c:280 UCX ERROR failed to register user buffer datatype 0x8 address 0x134e71de0 len 5664: Input/output error</div></div><div dir="ltr"><div><br><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br></div></div><div dir="ltr"><div> * \___/ MPI error 17 in mpi_waitall @ mp_waitall_1 : See the MPI_ERROR *<br> * | field in MPI_Status for the error code *</div></div><div dir="ltr"><div><br> * O/| *<br> * /| | *<br></div></div><div dir="ltr"><div> * / \ dbcsr_mpiwrap.F:1022 *<br> *******************************************************************************</div><div><br></div><div>But when I restart the calculation again from this point, it runs well for a few steps and again gives the same error. Also, I have not noticed this error in simulations which do not involve periodic electric fields. I run my calculations in JUWELS HPC with CP2K version 7.1. I have attached the input file for your reference.</div><div><br></div><div>Thank you in advance.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 27 May 2022 at 12:49, Rajorshi Chattopadhyay <<a rel="nofollow">rajors...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi,</div><div>Thanks a lot for your suggestion. Making &RESTART_RTP FALSE under &EXT_HISTORY solved the problem.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 26 May 2022 at 12:27, Jürg Hutter <<a rel="nofollow">hut...@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br> <br> this is the reason why your job stops:<br> <br> ! periodic fields don't work with RTP<br> CPASSERT(.NOT. do_rtp)<br> <br> If you don't activate RTP, please send your input to further investigate.<br> If you want to use RTP, you can have periodic efields with the current version of<br> the code.<br> <br> regards<br> <br> Juerg Hutter<br> <br> ________________________________________<br> From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Rajorshi Chattopadhyay <<a rel="nofollow">rajors...@gmail.com</a>><br> Sent: Wednesday, May 25, 2022 3:05 PM<br> To: <a rel="nofollow">cp...@googlegroups.com</a><br> Subject: Re: [CP2K:17034] CPASSERT failed when trying to restart AIMD with periodic efield<br> <br> Hello,<br> Sorry for missing out on this important information. Here is the full error:<br> <br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ CPASSERT failed *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ cp_control_utils.F:431 *<br> *******************************************************************************<br> <br> <br> ===== Routine Calling Stack =====<br> <br> 2 qs_init_subsys<br> 1 CP2K<br> <br> On Wed, 25 May 2022 at 14:04, Jürg Hutter <<a rel="nofollow">hut...@chem.uzh.ch</a><mailto:<a rel="nofollow">hut...@chem.uzh.ch</a>>> wrote:<br> Hi<br> <br> there should be important information printed together with the CPASSERT failure.<br> Can you provide this, so we get a hint on the source of the problem?<br> <br> regards<br> <br> Juerg Hutter<br> <br> ________________________________________<br> From: <a rel="nofollow">cp...@googlegroups.com</a><mailto:<a rel="nofollow">cp...@googlegroups.com</a>> <<a rel="nofollow">cp...@googlegroups.com</a><mailto:<a rel="nofollow">cp...@googlegroups.com</a>>> on behalf of Rajorshi Chattopadhyay <<a rel="nofollow">rajors...@gmail.com</a><mailto:<a rel="nofollow">rajors...@gmail.com</a>>><br> Sent: Wednesday, May 25, 2022 10:58 AM<br> To: <a rel="nofollow">cp...@googlegroups.com</a><mailto:<a rel="nofollow">cp...@googlegroups.com</a>><br> Subject: [CP2K:17027] CPASSERT failed when trying to restart AIMD with periodic efield<br> <br> Hello all,<br> <br> 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:<br> <br> &EXT_RESTART<br> RESTART_FILE_NAME Water_amb_Bulk_efield-1.restart<br> &END EXT_RESTART<br> <br> &DFT<br> BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br> POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br> &MGRID<br> CUTOFF 280<br> REL_CUTOFF 40<br> NGRIDS 5<br> &END MGRID<br> &SCF<br> SCF_GUESS RESTART<br> MAX_SCF 1000<br> &OT<br> MINIMIZER DIIS<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> &END OT<br> &END SCF<br> <br> &PERIODIC_EFIELD<br> INTENSITY 5.0E-3<br> POLARISATION 1.0 0.0 0.0<br> &END PERIODIC_EFIELD<br> &LOCALIZE<br> METHOD CRAZY<br> EPS_LOCALIZATION 1.0E-8<br> MAX_ITER 2000<br> &PRINT<br> &MOLECULAR_DIPOLES<br> PERIODIC TRUE<br> &EACH<br> MD 2<br> &END EACH<br> &END MOLECULAR_DIPOLES<br> &WANNIER_CENTERS<br> IONS+CENTERS<br> FILENAME =<a href="http://water_wannier.xyz" rel="noreferrer nofollow" target="_blank">water_wannier.xyz</a><<a href="http://water_wannier.xyz" rel="noreferrer nofollow" target="_blank">http://water_wannier.xyz</a>><<a href="http://water_wannier.xyz" rel="noreferrer nofollow" target="_blank">http://water_wannier.xyz</a>><br> &EACH<br> MD 2<br> &END EACH<br> &END WANNIER_CENTERS<br> &END PRINT<br> &END LOCALIZE<br> &XC<br> &XC_FUNCTIONAL BLYP<br> &END XC_FUNCTIONAL<br> &XC_GRID<br> XC_DERIV NN10_SMOOTH<br> XC_SMOOTH_RHO NN10<br> &END XC_GRID<br> &VDW_POTENTIAL<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE DFTD3<br> PARAMETER_FILE_NAME dftd3.dat<br> REFERENCE_FUNCTIONAL BLYP<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> &END XC<br> &PRINT<br> &MOMENTS<br> PERIODIC TRUE<br> FILENAME = moment.out<br> &EACH<br> MD 2<br> &END EACH<br> &END MOMENTS<br> &END PRINT<br> &END DFT<br> <br> 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 ?<br> <br> Thanking you in advance<br> <br> <br> <br> <br> --<br> With Regards,<br> Rajorshi Chattopadhyay,<br> PhD Researcher in Mineralogy/Crystallography,<br> Institut für Geologie und Mineralogie,<br> Universität zu Köln, Germany<br> <br> <br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a rel="nofollow">cp2k%2Bunsu...@googlegroups.com</a>><mailto:<a rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a rel="nofollow">cp2k%2Bunsu...@googlegroups.com</a>>>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACTJSRec8FNnOXTY1kT8-uC89d7rn7zagyz3RS1T0hDZLJya7A%40mail.gmail.com" rel="noreferrer nofollow" 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dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div> </blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/25975f33-b8c6-4c61-87b5-a1f64fe9bef3n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/25975f33-b8c6-4c61-87b5-a1f64fe9bef3n%40googlegroups.com</a>.<br> </blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span 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