Hi Frederick,<div> </div><div>Thanks for pointing out. I've added the output and log files in the attachment.</div><div> </div><div>When I used the EPS_DEFAULT = 1.0E-11, the error message showed up with `CPASSERT failed`. For more details, please refer to the document named 'EPS_DEFAULT_E-11_cp2k_out.txt'. Then I decreased the parameter to EPS_DEFAULT = 1.0E-13, there was no error messages in the out file ('EPS_13_cp2k_out.txt'), but all cores failed within MKL as you mentioned in the previous group chat. Could you please share some suggestions about that? </div><div> </div><div>Many thanks !</div><div> </div><div>Cheers,</div><div>Weiyi</div><div> </div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2026年8月12日星期三 UTC+10 16:33:54<Stein, Dr. Frederick> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Weiyi, Do you also have a CP2K output file? Just throwing a `CPASSERT failed` is not a useful error message (we used it everywhere in the code) and according to the stack trace, all cores fail within MKL. Best, Frederick Am Tue, 11 Aug 2026 21:17:48 -0700 (PDT) schrieb Megaa M <<a href data-email-masked rel="nofollow">chrisz...@gmail.com</a>>: > Hi Frederick, > > I've switched to cp2k/2026.1 and run the input scripts. Unfortunately, it > still returned error like "CPASSERT failed". Then I tried to decrease > EPS_DEFAULT from 1.0E-11 to 1.0E-13 as suggested. It can run but terminate > at some point. > >For your reference, I've added the log files in the attachment. Please have > a look. > > Just wondering that do you have any advice on this? > > Cheers, > Weiyi > > 在2026年8月11日星期二 UTC+10 14:07:40<Megaa M> 写道： > >> Hi Frederick, >> >> Thank you for the advice. Will try on 2026 version then. >> >> Cheers, >> Weiyi >> >> 在2026年8月10日星期一 UTC+10 18:01:26<Frederick Stein> 写道： >> >>> Dear Megaa, >>> This bug is known and was fixed in version 2026.1. So I recommend you to >>> switch to version 2026.1 or 2026.2. If this is not possible, try a >>> different number of MPI ranks or a different value for EPS_DEFAULT (see >>> <a href="https://groups.google.com/g/cp2k/c/y_tap__2q4M/m/3LBtjlWdEQAJ?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/g/cp2k/c/y_tap__2q4M/m/3LBtjlWdEQAJ?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1786688723256000&usg=AOvVaw1ZCW1iUBY-6bd5m37ZHsLu">https://groups.google.com/g/cp2k/c/y_tap__2q4M/m/3LBtjlWdEQAJ?utm_medium=email&utm_source=footer</a> >>> ). >>> Best, >>> Frederick >>> >>> Megaa M schrieb am Montag, 10. August 2026 um 05:48:32 UTC+2: >>> >>>> Hi Frederick >>>> >>>> Thank you for the advice. >>>> I tried to run the regtest as you suggested, it runs successfully. I >>>> checked my input scripts and I guess the error showed up was because I used >>>> different basis sets in the PBE and HSE06 input scipts. >>>> >>>> Then I changed the basis set used in the PBE calculation, make it aligns >>>> with the HSE06 script. However, at this time it gave me errors like >>>> "CPASSERT failed". I've uploaded the log files in the attachment. Please >>>> have a look. >>>> >>>> Just wondering that do you have any idea about this error? >>>> >>>> I reckon this happened was probably because I added the auxiliary basis >>>> set ADMM in the HSE06 basis set. So I deleted the ADMM basis set and then >>>> it returned some errors like "AUX_FIT basis set is not defined." I >>>> guess to do this calculation, the ADMM basis set is compulsory. >>>> >>>> Please let me know how you feel. >>>> >>>> Cheers, >>>> Weiyi >>>> 在2026年8月7日星期五 UTC+10 23:01:18<Frederick Stein> 写道： >>>> >>>>> Hi Weiyi, >>>>> Something seems off. Have you run both calculations with exactly the >>>>> same executable? Can you show both output files? This kind of behavior >>>>> (runs smoothly without restart file and fails with missing libraries with >>>>> the given error message with restart file) cannot happen because CP2K needs >>>>> to call Libint in both cases and both code required for this behavior paths >>>>> exclude each other for the same executable. It must have been two different >>>>> executables (conditional compilation). >>>>> I have just tried with a current development version to restart a HF >>>>> calculation (tests/QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp) from the >>>>> corresponding PBE calculation and was successful. Can you try that? >>>>> Best, >>>>> Frederick >>>>> >>>>> Megaa M schrieb am Donnerstag, 6. August 2026 um 07:51:51 UTC+2: >>>>> >>>>>> Hi Frederick, >>>>>> >>>>>> It seems that the admin team has done the regression test during the >>>>>> installation of the package. They excuted: >>>>>> make ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks >>>>>> 4 --ompthreads 1 --maxtasks 4 --timeout 900\" make >>>>>> ARCH=Linux-x86-64-gnu-nci VERSION=psmp test TESTOPTS+=\"--mpiranks 2 >>>>>> --ompthreads 1 --maxtasks 4 --timeout 900\" >>>>>> >>>>>> Just wondering that do you have any advise for that? >>>>>> >>>>>> Many thanks ! >>>>>> >>>>>> Cheers, >>>>>> Weiyi >>>>>> >>>>>> 在2026年8月5日星期三 UTC+10 19:22:49<Frederick Stein> 写道： >>>>>> >>>>>>> Dear Weiyi, >>>>>>> I am not quite sure. Officially, CP2K supported Libint version 2.6.0 >>>>>>> at that time. It is also not clear why the calculation should fail with >>>>>>> restart file but not without because the libint wrapper should be called in >>>>>>> both cases. Have you or your admin team the regression test suite after >>>>>>> compilation? >>>>>>> Best, >>>>>>> Frederick >>>>>>> >>>>>>> Megaa M schrieb am Mittwoch, 5. August 2026 um 09:21:06 UTC+2: >>>>>>> >>>>>>>> Dear Community, >>>>>>>> >>>>>>>> I'm trying to calculate the band structure of a cubic bulk material >>>>>>>> using the HSE06 hybrid functional with CP2K 2025.2. >>>>>>>> >>>>>>>> With relaxed structure, I first performed a PBE energy calculation >>>>>>>> with k-point sampling and obtained a wavefunction file named ENERGY-PBE.kp. >>>>>>>> I then attempted to use this file as the initial wavefunction guess for the >>>>>>>> HSE06 calculation. >>>>>>>> >>>>>>>> However, when the HSE06 calculation reads the ENERGY-PBE.kp file and >>>>>>>> tries to run, CP2K terminates with the following error: >>>>>>>> >>>>>>>> "This CP2K executable has not been linked against the required >>>>>>>> library libint." >>>>>>>> >>>>>>>> The complete output is attached as cp2k_out.txt. >>>>>>>> >>>>>>>> Interestingly, when I run the same HSE06 calculation without reading >>>>>>>> the PBE wavefunction file, the calculation starts successfully. However, >>>>>>>> convergence is much slower and the calculation requires substantially more >>>>>>>> computational time. >>>>>>>> >>>>>>>> I contacted the staff responsible for the HPC system, but they were >>>>>>>> unable to determine the cause of the error. They provided details of the >>>>>>>> installed CP2K and Libint configurations, which are attached as >>>>>>>> "cp2k_2025.2_libint.txt". Based on the available information, it seems that >>>>>>>> the hfx related libint appears to absent (Tho the HSE06 calculation without >>>>>>>> reading PBE.kp file can still run). >>>>>>>> >>>>>>>> Can you please advise whether this problem may be related to the >>>>>>>> CP2K compilation, the compatibility of the PBE wavefunction file with the >>>>>>>> HSE06 calculation, or a particular input setting? Is there anything wrong >>>>>>>> during the installation? Did they miss some files that were supposed to be >>>>>>>> downloaded? If yes, is there any way for them to get the files? >>>>>>>> >>>>>>>> Much appreciate for any guidance on this. >>>>>>>> >>>>>>>> Kind regards, >>>>>>>> Weiyi >>>>>>>> >>>>>>> > -- > 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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. > To view this discussion visit ><a href="https://groups.google.com/d/msgid/cp2k/df8b39a6-df13-4bbe-b836-48edf68df54en%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/df8b39a6-df13-4bbe-b836-48edf68df54en%2540googlegroups.com&source=gmail&ust=1786688723256000&usg=AOvVaw1gahwdKsnuifFod-GS6Ttp">https://groups.google.com/d/msgid/cp2k/df8b39a6-df13-4bbe-b836-48edf68df54en%40googlegroups.com</a>. Dr. Frederick Stein Scientific Computing Core CASUS - Center for Advanced Systems Understanding, Görlitz Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR) </blockquote></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>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/4e0dbc65-0669-4e9c-9c64-3dcaeb372e27n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/4e0dbc65-0669-4e9c-9c64-3dcaeb372e27n%40googlegroups.com</a>.