[CP2K-user] [CP2K:22352] cp2k 2026.2 compiling error

[yw zhang]

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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