[CP2K-user] [CP2K:22357] Re: cp2k 2026.2 compiling error

[yw zhang]

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.rostgmu 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 <phyzyw 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 <phyzyw 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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