[CP2K-user] [CP2K:22355] Re: cp2k 2026.2 compiling error

[Stanislav Bachurin]

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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