[CP2K-user] [CP2K:22351] Re: cp2k 2026.2 compiling error

[yw zhang]

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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