[CP2K-user] [CP2K:22367] Error in BS calculations with HSE06 functional: required libint was not linked with CP2K
Megaa M
chriszwy0022 at gmail.com
Wed Aug 5 07:21:05 UTC 2026
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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$ module load cp2k/2025.2
$ cp2k.psmp --version
DeePMD-kit: Successfully load libcudart.so.12
WARNING: All log messages before absl::InitializeLog() is called are written to STDERR
I0000 00:00:1785832205.355304 490828 port.cc:153] oneDNN custom operations are on. You may see slightly different numerical results due to floating-point round-off errors from different computation orders. To turn them off, set the environment variable `TF_ENABLE_ONEDNN_OPTS=0`.
CP2K version 2025.2
Source code revision git:3158929
cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 deepmd max_contr=4 plumed2 has_ieee_exceptions mkl
compiler: GCC version 14.2.0
compiler options:
-cpp -I /jobfs/172827831.gadi-pbs/0/cp2k/2025.2/source/cp2k-2025.2/s
rc/start/ -I /jobfs/172827831.gadi-pbs/0/cp2k/2025.2/source/cp2k-202
5.2/obj/Linux-x86-64-gnu-nci/psmp/exts/dbcsr -I /apps/arrayfire/3.9.
0/include -I /apps/plumed/2.9.3/include -I /apps/elpa/2023.11.001/in
clude/elpa_openmp-2023.11.001/modules/GNU -I /apps/elpa/2023.11.001/
include/elpa_openmp-2023.11.001/modules -I /apps/libxc/7.0.0/include
/GNU -I /apps/libxc/7.0.0/include -I /apps/libint/2.9.0/include/GNU
-I /apps/libint/2.9.0/include -I /apps/fftw3/3.3.10-nci1/include -I
/apps/magma/2.6.2/include/GNU -I /apps/magma/2.6.2/include -I /apps/
openmpi/5.0.5/include/GNU -I /apps/openmpi/5.0.5/include -I /apps/in
tel-ct/2023.2.0/mkl/include -I /apps/python3/3.11.7/include/python3.
11 -I /apps/tensorflow/2.21.0/lib/python3.11/site-packages/tensorflo
w/include -I /apps/tensorflow/2.21.0/include -I /apps/deepmd/3.1.3/i
nclude -D_REENTRANT -D __parallel -D __SCALAPACK -D __MPI_F08 -D __H
AS_IEEE_EXCEPTIONS -D __MAX_CONTR=4 -D __MKL -D __PLUMED2 -D __ELPA
-D __LIBXC -D __LIBINT -D __DEEPMD -D __FFTW3 -D __COMPILE_ARCH="Lin
ux-x86-64-gnu-nci" -D __COMPILE_DATE="Thu Jul 2 10:37:30 AEST 2026"
-D __COMPILE_HOST="gadi-cpu-clx-1052.gadi.nci.org.au" -D __COMPILE_
REVISION="git:3158929" -D __DATA_DIR="/jobfs/172827831.gadi-pbs/0/cp
2k/2025.2/source/cp2k-2025.2/data" -D __SHORT_FILE__="start/cp2k.F"
-march=x86-64 -g -O3 -std=f2008 -fopenmp -fopenmp-simd -ftree-vector
ize -funroll-loops -fPIC -fallow-argument-mismatch -fbacktrace -ffre
e-form -ffree-line-length-none -fno-omit-frame-pointer -fpre-include
=/usr/include/finclude/math-vector-fortran.h
$ ldd `which cp2k.psmp` | grep libint
libint2_GNU.so.2 => /apps/libint/2.9.0/lib/libint2_GNU.so.2 (0x00007f04f297e000)
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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 2026-07-02 17:36:47.972
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-2744.gadi.nci.org
** **** ****** PROGRAM STARTED BY wz3780
***** ** ** ** ** PROGRAM PROCESS ID 524269
**** ** ******* ** 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 fftw3 parallel scalapack mpi_f08 max_contr=4 has_ieee_exce
CP2K| ptions mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Sep 2 12:05:55 AEST 2025
CP2K| Program compiled on gadi-cpu-clx-2340.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 ScaLAPACK
GLOBAL| Cholesky decomposition library ScaLAPACK
GLOBAL| DGEMM library BLAS
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 197718624 197718528 197718648 197718613
MEMORY| MemFree 163210488 163210488 178922120 172991602
MEMORY| Buffers 4 0 4 3
MEMORY| Cached 17347032 985232 17347032 7479099
MEMORY| Slab 4107860 3079156 4973236 3979700
MEMORY| SReclaimable 734448 427060 827800 649541
MEMORY| MemLikelyFree 181291972 180484212 182304168 181120246
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: 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
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ This CP2K executable has not been linked against the required *
* | library libint. *
* O/| *
* /| | *
* / \ libint_wrapper.F:1339 *
*******************************************************************************
===== Routine Calling Stack =====
2 hfx_create
1 CP2K
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