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 <phy...@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

[yw zhang]

[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 <phy...@gmail.com>:

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[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...@gmail.com> 于2026年7月30日周四 13:47写道：

To view this discussion visit https://groups.google.com/d/msgid/cp2k/CA%2B_KQc_WMMSN%3D7BiBD%3Dj9%2BSr4m3f6%3DkKfNfU8NGRysKwcSVEig%40mail.gmail.com.