[CP2K-user] [CP2K:22365] Re: cp2k 2026.2 compiling error

[Johann Pototschnig]

It seems you are building with slurm or another queuing system. 
This system checks the memory usage and kills the process if it tries to 
use to much memory. 
(oom-kill)

Libint requires a lot of memory during compilation, so this is a point 
where it fails sometimes. 

Solutions are to tell your queuing system that you need more memory and/or 
reduce the number of MPI processes. 
The install_cp2k_toolchain.sh script will try to use all MPI-processes, 
which will require more memory. 
Adding "-j 10 " will restrict the number of processes. 


On Thursday, July 30, 2026 at 9:55:14 AM UTC+2 yw zhang wrote:

> Thanks for your suggestions. I follow your instructions but met the same 
> error in cp2k 2026.2. For cp2k 2025.2, I met the error in building 
> scalapack. It seems that the icx has a much strict check rule. 
>
>   BI_ivmcopy(Mpval(m), Mpval(n), A, tlda, bp2->Buff);
>          ^
> /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/BLACS/SRC/igsum2d_.c:229:10: 
> error: call to undeclared function 'BI_ivmcopy'; ISO C99 and later do not 
> support implicit function declarations [-Wimplicit-function-declaration]
>          BI_ivmcopy(Mpval(m), Mpval(n), A, tlda, bp->Buff);
>          ^
> 4 errors generated.
> make[2]: *** [CMakeFiles/scalapack.dir/build.make:642: 
> CMakeFiles/scalapack.dir/BLACS/SRC/igsum2d_.c.o] Error 1
> make[2]: Leaving directory 
> '/project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/build'
> make[1]: *** [CMakeFiles/Makefile2:345: CMakeFiles/scalapack.dir/all] 
> Error 2
> make[1]: Leaving directory 
> '/project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/build'
> make: *** [Makefile:169: all] Error 2
> /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/scripts/tool_kit.sh: 
> line 680: 
> /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/install/scalapack-2.2.2/install_successful: 
> No such file or directory
>
> Stanislav Bachurin <bachurin... at gmail.com> 于2026年7月30日周四 13:47写道：
>
>> You set the MPI versions of the compilers in the environment variables. 
>> Try setting the standard ones instead: icx, icpx, and ifx. In theory, the 
>> system should automatically apply the MPI wrappers wherever necessary.
>>
>> чт, 30 июл. 2026 г., 07:05 yw zhang <phy... at gmail.com>:
>>
>>> I dont't have such an issue if I install the cp2k 2025.2 version:
>>> ==================== Installing LIBINT ====================
>>> wget  --quiet 
>>> https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O 
>>> libint-v2.6.0-cp2k-lmax-5.tgz
>>> libint-v2.6.0-cp2k-lmax-5.tgz: OK
>>> Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok
>>> Installing from scratch into 
>>> /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5
>>> Step libint took 683.00 seconds.
>>>
>>> The liblnt can be installed successfully without the memory error.
>>>
>>> yw zhang <phy... at gmail.com> 于2026年7月30日周四 11:21写道：
>>>
>>>> Hello, everyone, 
>>>>
>>>> I am compiling the cp2k 2026.2 version using toolchain with cmake in my 
>>>> cluster. I use the following script:
>>>> source /opt/shared/.spack-edge/dist/bin/setup-env.sh -y
>>>> module load intel-oneapi-compilers/2023.2.4-raos663
>>>> module load intel-oneapi-mpi/2021.14.2-x86_64_v4-whckjok
>>>> module load cmake/3.31.6-npbmige
>>>>
>>>> export CC=mpiicc
>>>> export CXX=mpiicpc
>>>> export FC=mpiifort
>>>>
>>>> ./install_cp2k_toolchain.sh \
>>>>     --with-intel=system \
>>>>     --mpi-mode=intelmpi \
>>>>     --with-cmake=system \
>>>>     --with-plumed=install \
>>>>     --with-libint=install \
>>>>     --with-elpa=install \
>>>>     --with-libxsmm=install \
>>>>     --with-libxc=install \
>>>>     --with-fftw=install \
>>>>     --with-openblas=install \
>>>>     --with-scalapack=install \
>>>>     --with-cosma=install \
>>>>     --with-sirius=install \
>>>>     --with-libvdwxc=install \
>>>>     --with-spglib=install \
>>>>     --with-hdf5=install \
>>>>     --with-libtorch=yes \
>>>>
>>>> But I always met the following error information in libin:
>>>> [ 99%] Built target int-obj
>>>> [ 99%] Linking CXX static library libint2.a
>>>> [ 99%] Built target int-static
>>>> make[2]: *** [CMakeFiles/libint_f.dir/build.make:117: 
>>>> CMakeFiles/libint_f.dir/depend] Killed
>>>> make[1]: *** [CMakeFiles/Makefile2:156: CMakeFiles/libint_f.dir/all] 
>>>> Error 2
>>>> make: *** [Makefile:136: all] Error 2
>>>> slurmstepd: error: Detected 1 oom-kill event(s) in 
>>>> StepId=1673835.batch. Some of your processes may have been killed by the 
>>>> cgroup out-of-memory handler.
>>>>
>>>>
>>>> I have applied a maximum memory 180G. But it's still big enough. I 
>>>> check the memory usage:
>>>> JobID             State ExitCode DerivedExitCode     ReqMem     MaxRSS 
>>>>    Elapsed  Timelimit 
>>>> ------------ ---------- -------- --------------- ---------- ---------- 
>>>> ---------- ---------- 
>>>> 1673835      OUT_OF_ME+    0:125             0:0    191904M             
>>>>  01:40:42 1-00:00:00 
>>>> 1673835.bat+ OUT_OF_ME+    0:125                            181350916K 
>>>>   01:40:42    
>>>>
>>>>
>>>> I would appreciate it very much if any help can be offered. 
>>>>
>>>> Best,
>>>> Yao-Wen
>>>>
>>>>
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