[CP2K-user] [CP2K:22382] Re: Error in BS calculations with HSE06 functional: required libint was not linked with CP2K
Megaa M
chriszwy0022 at gmail.com
Mon Aug 10 03:48:32 UTC 2026
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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DBCSR| CPU Multiplication driver BLAS (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 240
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2026-08-10 13:21:27.011
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-0991.gadi.nci.org
** **** ****** PROGRAM STARTED BY wz3780
***** ** ** ** ** PROGRAM PROCESS ID 913585
**** ** ******* ** PROGRAM STARTED IN /scratch/rs84/wz3780/Bi2CuO4/STEP3_EN
ERcal_HSE06
CP2K| version string: CP2K version 2025.2
CP2K| source code revision number: git:3158929
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 deepmd
CP2K| max_contr=4 plumed2 has_ieee_exceptions mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jul 2 10:37:30 AEST 2026
CP2K| Program compiled on gadi-cpu-clx-1052.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-gnu-nci
CP2K| Data directory path /apps/cp2k/2025.2/data
CP2K| Input file name ENERcal.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT_UZH
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name BANDcal
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Cholesky decomposition library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 240
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197718532 197718532 197718636 197718603
MEMORY| MemFree 165439068 149581880 165439068 161126815
MEMORY| Buffers 4 4 3148 700
MEMORY| Cached 6132504 5814856 18763476 8935686
MEMORY| Slab 2904732 2904732 6060132 4329716
MEMORY| SReclaimable 315768 315768 1181112 590781
MEMORY| MemLikelyFree 171887344 169438108 171887344 170653983
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available ***
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2025) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 28
- Shell sets: 28
- Shells: 208
- Primitive Cartesian functions: 144
- Cartesian basis functions: 592
- Spherical basis functions: 544
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 144
- Shells: 144
- Primitive Cartesian functions: 204
- Cartesian basis functions: 444
- Spherical basis functions: 400
Maximum angular momentum 3
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
added MOs 454 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
*
*******************************************************************************
* ___ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
/ \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
2 qs_energies
1 CP2K
*
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* |
*******************************************************************************
* ___ *
* / \ *
*
* O/| *
* * [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
/| | *
* / \ mpiwrap/message_passing.F:4067 *******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*
*******************************************************************************
===== Routine Calling Stack =====
*******************************************************************************
* ___ *
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* * [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| |
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
*
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:4067 *
*******************************************************************************
===== Routine Calling Stack =====
8 mp_irecv_dm3
7 transfer_rs2pw_300
6 transfer_rs2pw
5 calculate_rho_core
4 qs_env_update_s_mstruct
3 qs_energies_init_hamiltonians
2 qs_energies
1 CP2K
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DBCSR| CPU Multiplication driver BLAS (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 96
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2026-08-10 13:15:26.332
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-2236.gadi.nci.org
** **** ****** PROGRAM STARTED BY wz3780
***** ** ** ** ** PROGRAM PROCESS ID 801105
**** ** ******* ** PROGRAM STARTED IN /scratch/rs84/wz3780/Bi2CuO4/STEP2_EN
ERcal_PBE
CP2K| version string: CP2K version 2025.2
CP2K| source code revision number: git:3158929
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 deepmd
CP2K| max_contr=4 plumed2 has_ieee_exceptions mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jul 2 10:37:30 AEST 2026
CP2K| Program compiled on gadi-cpu-clx-1052.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-gnu-nci
CP2K| Data directory path /apps/cp2k/2025.2/data
CP2K| Input file name BANDcal.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT_UZH
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name ENERcal
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Cholesky decomposition library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 96
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197718636 197718636 197718656 197718646
MEMORY| MemFree 118292912 118292912 159805168 139049040
MEMORY| Buffers 4 4 172 88
MEMORY| Cached 47722284 11202972 47722284 29462628
MEMORY| Slab 8467404 3410620 8467404 5939012
MEMORY| SReclaimable 495492 251676 495492 373584
MEMORY| MemLikelyFree 166510692 166510692 171259988 168885340
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*** WARNING in cryssym.F:180 :: Symmetry library SPGLIB not available ***
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2025) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 28
- Shell sets: 28
- Shells: 208
- Primitive Cartesian functions: 144
- Cartesian basis functions: 592
- Spherical basis functions: 544
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
added MOs 454 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
Number of electrons: 180
Number of occupied orbitals: 90
Number of molecular orbitals: 544
Number of orbital functions: 544
Number of independent orbital functions: 544
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 5.1 0.87476570 -492.8869945571 -4.93E+02
2 Broy./Diag. 0.40E+00 5.3 0.83518554 -475.8585894495 1.70E+01
3 Broy./Diag. 0.40E+00 5.2 0.21961515 -499.9210679291 -2.41E+01
4 Broy./Diag. 0.40E+00 5.2 0.21673975 -494.6735811996 5.25E+00
5 Broy./Diag. 0.40E+00 5.3 0.31923374 -496.1519413935 -1.48E+00
6 Broy./Diag. 0.40E+00 5.3 0.40183419 -494.1018103831 2.05E+00
7 Broy./Diag. 0.40E+00 5.3 0.20855729 -492.9485673045 1.15E+00
8 Broy./Diag. 0.40E+00 5.4 0.03140784 -493.4345904537 -4.86E-01
9 Broy./Diag. 0.40E+00 5.3 0.08234089 -493.1539518126 2.81E-01
10 Broy./Diag. 0.40E+00 5.3 0.06889359 -493.0976021177 5.63E-02
11 Broy./Diag. 0.40E+00 5.5 0.05156327 -493.0713722684 2.62E-02
12 Broy./Diag. 0.40E+00 5.4 0.04262107 -493.0996991120 -2.83E-02
13 Broy./Diag. 0.40E+00 5.3 0.00261591 -493.1172708592 -1.76E-02
14 Broy./Diag. 0.40E+00 5.3 0.00049733 -493.1266174072 -9.35E-03
15 Broy./Diag. 0.40E+00 5.3 0.00024300 -493.1338321406 -7.21E-03
16 Broy./Diag. 0.40E+00 5.4 0.00034161 -493.1318136140 2.02E-03
17 Broy./Diag. 0.40E+00 5.4 0.00039845 -493.1324870341 -6.73E-04
18 Broy./Diag. 0.40E+00 5.3 0.00018107 -493.1327924351 -3.05E-04
19 Broy./Diag. 0.40E+00 5.4 0.00009400 -493.1326095668 1.83E-04
20 Broy./Diag. 0.40E+00 5.5 0.00006537 -493.1325282963 8.13E-05
21 Broy./Diag. 0.40E+00 5.4 0.00003116 -493.1325447688 -1.65E-05
22 Broy./Diag. 0.40E+00 5.4 0.00000454 -493.1325573759 -1.26E-05
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -179.9999999932 0.0000000068
Core density on regular grids: 179.9999999977 -0.0000000023
Total charge density on r-space grids: 0.0000000044
Total charge density g-space grids: 0.0000000044
Overlap energy of the core charge distribution: 0.00000010853752
Self energy of the core charge distribution: -1015.28488274864787
Core Hamiltonian energy: 293.98944616759991
Hartree energy: 326.05863002000797
Exchange-correlation energy: -97.89411501045829
Electronic entropic energy: -0.00163591489394
Fermi energy: 0.20105170713052
Total energy: -493.13255737587554
ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -493.132557375875535
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
MP_Alltoall 295704 47846.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
4 collocate general CPU 784300 31.31%
4 integrate general CPU 750200 29.95%
5 collocate general CPU 423200 16.89%
5 integrate general CPU 404800 16.16%
6 collocate general CPU 72864 2.91%
6 integrate general CPU 69696 2.78%
0 collocate general CPU 28 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 948
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 128424 7750.
MP_Allreduce 10221 1548.
MP_Sync 94
MP_Alltoall 494 5587003.
MP_SendRecv 8835 57051.
MP_ISendRecv 8360 55584.
MP_Wait 97550
MP_comm_split 2
MP_ISend 148914 4935.
MP_IRecv 210681 3504.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2025.2, the CP2K developers group (2025).
CP2K is freely available from https://www.cp2k.org/ .
T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T.
Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S.
Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S.
Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S.
Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G.
Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins,
J. VandeVondele, M. Krack, J. Hutter.
J. Chem. Phys. 152, 194103 (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
O. Schuett, P. Messmer, J. Hutter, J. VandeVondele.
Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density
Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele.
WIREs Comput Mol Sci. 4, 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
U. Borstnik, J. VandeVondele, V. Weber, J. Hutter.
Parallel Comput. 40, 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse row
library.
https://doi.org/10.1016/j.parco.2014.03.012
A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke,
H. Bungartz, H. Lederer.
J. Phys. Condens. Matter 26, 213201 (2014).
The ELPA library: scalable parallel eigenvalue solutions for electronic
structure theory and computational science.
https://doi.org/10.1088/0953-8984/26/21/213201
J. VandeVondele, J. Hutter.
J. Chem. Phys. 127, 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in gas and
condensed phases.
https://doi.org/10.1063/1.2770708
J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter.
Comput. Phys. Commun. 167, 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a mixed
Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
M. Krack.
Theor. Chem. Acc. 114, 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
M. Frigo, S. G. Johnson.
Proc. IEEE 93, 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
C. Hartwigsen, S. Goedecker, J. Hutter.
Phys. Rev. B 58, 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
G. Lippert, J. Hutter, M. Parrinello.
Mol. Phys. 92, 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
S. Goedecker, M. Teter, J. Hutter.
Phys. Rev. B 54, 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
J. P. Perdew, K. Burke, M. Ernzerhof.
Phys. Rev. Lett. 77, 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.043 119.564 119.564
qs_energies 1 2.0 0.001 0.001 119.250 119.252
scf_env_do_scf 1 3.0 0.000 0.001 118.627 118.630
scf_env_do_scf_inner_loop 22 4.0 0.004 0.005 118.627 118.629
qs_scf_new_mos_kp 22 5.0 0.000 0.000 107.013 108.992
do_general_diag_kp 22 6.0 0.071 0.084 107.013 108.992
cp_cfm_geeig 594 7.0 0.015 0.018 55.038 60.398
cp_cfm_heevd 594 8.0 0.002 0.002 41.496 46.544
cp_cfm_heevd_base 594 9.0 41.494 46.542 41.494 46.542
mp_alltoall_i22 50472 8.8 12.804 17.071 12.804 17.071
dbcsr_desymmetrize_deep 28800 7.5 0.398 0.508 12.039 15.300
copy_dbcsr_to_fm 14544 7.0 0.122 0.140 11.567 12.362
dbcsr_complete_redistribute 21672 8.3 0.780 0.981 11.420 11.972
kpoint_density_matrices 22 7.0 0.037 0.046 9.820 10.259
parallel_gemm_fm 2376 8.0 0.004 0.005 9.763 10.204
parallel_gemm_fm_gemm 2376 9.0 0.005 0.006 9.759 10.199
cp_fm_gemm 2376 10.0 9.754 10.195 9.754 10.195
cp_cfm_triangular_multiply 1782 8.0 8.671 9.700 8.671 9.700
kpoint_set_mo_occupation 22 7.0 2.293 2.381 7.633 9.663
cp_fm_start_copy_general 21384 7.3 0.582 0.880 8.555 9.152
kpoint_density_transform 22 7.0 0.020 0.023 7.773 8.285
qs_ks_update_qs_env 22 5.0 0.000 0.000 3.586 8.102
rebuild_ks_matrix 22 6.0 0.000 0.000 3.442 7.958
qs_ks_build_kohn_sham_matrix 22 7.0 0.007 0.008 3.442 7.957
mp_allgather_i 42768 8.3 6.732 7.532 6.732 7.532
mp_sum_dm3 22 8.0 5.340 7.345 5.340 7.345
sum_up_and_integrate 22 8.0 0.000 0.000 2.846 7.342
integrate_v_rspace 22 9.0 0.003 0.011 2.844 7.340
qs_rho_update_rho_low 23 5.0 0.000 0.001 6.943 6.954
calculate_rho_elec 23 6.0 0.009 0.029 6.942 6.954
grid_integrate_task_list 22 10.0 2.197 6.706 2.197 6.706
density_rs2pw 23 7.0 0.001 0.001 4.665 6.568
transfer_rs2pw 93 8.0 0.001 0.001 4.625 6.561
transfer_rs2pw_300 24 8.9 0.186 0.205 4.530 6.459
mp_sendrecv_dv 8835 10.0 4.401 6.337 4.401 6.337
grid_collocate_task_list 23 7.0 2.261 6.300 2.261 6.300
rskp_transform 7128 7.0 1.349 4.268 1.349 4.268
mp_cart_sub 29093 9.0 3.950 3.965 3.950 3.965
copy_fm_to_dbcsr 7128 8.0 0.028 0.032 3.079 3.578
mp_alltoall_d11v 151416 9.4 2.152 2.927 2.152 2.927
cp_cfm_triangular_invert 594 8.0 2.629 2.855 2.629 2.855
cp_cfm_cholesky_decompose 594 8.0 2.158 2.493 2.158 2.493
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2026-08-10 13:17:28.988
***** ** *** *** ** PROGRAM RAN ON gadi-cpu-clx-2236.gadi.nci.org
** **** ****** PROGRAM RAN BY wz3780
***** ** ** ** ** PROGRAM PROCESS ID 801105
**** ** ******* ** PROGRAM STOPPED IN /scratch/rs84/wz3780/Bi2CuO4/STEP2_EN
ERcal_PBE
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