[CP2K-user] [CP2K:22393] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K
Frederick Stein
f.stein at hzdr.de
Thu Aug 13 08:15:12 UTC 2026
Hi Weiyi,
Sorry, you need version 2026.2 instead of version 2026.1. The fix was
merged soon after the release of 2026.1. Otherwise, I do not know what is
going on with MKL. It could be an invalid value which cannot be
investigated without any further information or a debug build. Because CP2K
was not compiled with support for COSMA, you also cannot try a different
library.
Best,
Frederick
Megaa M schrieb am Donnerstag, 13. August 2026 um 08:57:08 UTC+2:
> Hi Frederick,
>
> Thanks for pointing out. I've added the output and log files in the
> attachment.
>
> 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?
>
> Many thanks !
>
> Cheers,
> Weiyi
>
>
> 在2026年8月12日星期三 UTC+10 16:33:54<Stein, Dr. Frederick> 写道：
>
>> 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
>> <chrisz... at gmail.com>:
>> > 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
>> >>>
>> https://groups.google.com/g/cp2k/c/y_tap__2q4M/m/3LBtjlWdEQAJ?utm_medium=email&utm_source=footer
>> >>> ).
>> >>> 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
>> >>>>>>>>
>> >>>>>>>
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>> >
>> https://groups.google.com/d/msgid/cp2k/df8b39a6-df13-4bbe-b836-48edf68df54en%40googlegroups.com.
>>
>>
>> Dr. Frederick Stein
>> Scientific Computing Core
>> CASUS - Center for Advanced Systems Understanding, Görlitz
>> Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
>>
>
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