[CP2K-user] [CP2K:22148] Re: DFTD4 problem 2026.1 version

[Johann Pototschnig]

The reference code is not MPI parallel, so it should take longer, but still 
run. 

Can you also test a run with 
*REFERENCE_FUNCTIONAL r2SCAN*

With _LIBXC I don't know what actually happens. 
The list of available parameters is under: 
https://github.com/dftd4/dftd4/blob/c3f982128f8d90b575c93bba927855fdb8c0b358/src/dftd4/param.f90#L27

On Tuesday, March 31, 2026 at 9:30:06 AM UTC+2 Hehe wrote:

> Hi all, 
>            Before going on the details of the installation, i had a 
> problem with using DFTD4 on HPC slurm cluster.
>  
> [image: D4_input.png]
> I get a bunch of 
>
> #0  0x14c26f63fc2f in ???
>
> #1  0x0 in ???
>
> and
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
>
> Backtrace for this error:
>
> ==== backtrace (tid: 155441) ====
>
>  0 0x000000000003fc30 __GI___sigaction()  :0
>
> =================================
>
> and 
>
> Caught signal 11 (Segmentation fault: address not mapped to object at 
> address (nil))
>
> I commented out the VDW potential and it worked fine. No issues in my 
> slurm.
>
> so i tried:
>
> [image: DFTD4_work.png]
>
> This worked completely fine as well. Pretty fast as well.
>
> I wonder if my DFTD4 build is the problem? or the openMPI incompatibility 
> with DFTD4?
>
> -----
>
> Details of installation 
>
> Cluster available modules 
>
> module load gcc/11.3.0
> module load openmpi/4.1.4-gcc-11.3.0
> module load openblas/0.3.20-gcc-11.3.0
> module load flexiblas/3.2.0-gcc-11.3.0
> module load fftw/3.3.10-gcc-11.3.0
> module load scalapack/2.2.0-gompi-2022a-fb
> module load cmake/3.24.3-gcccore-11.3.0
> module load ninja/1.10.2-gcccore-11.3.0
> module load libxsmm/1.17-gcc-11.3.0
> module load libint/2.7.2-gcc-11.3.0-lmax-6-cp2k
> module load libvori/220621-gcccore-11.3.0
>
> full details of rest below. As an aside, i tested some inp files and the 
> single point energies were fine. ran the regtest.py and tests in bin and 
> they did not point any issues.
>
> dbcsr, dftd4, tblite,libxc,cp2k 
>
> git clone --recursive https://github.com/cp2k/dbcsr.git
>
> cmake -S dbcsr -B dbcsr/build -GNinja \
>   -DCMAKE_BUILD_TYPE=Release \
>   -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/dbcsr" \
>   -DUSE_MPI=ON \
>   -DUSE_OPENMP=ON \
>   -DUSE_SMM=blas \
>   -DBUILD_TESTING=OFF
>
> cmake --build dbcsr/build -j 16
> cmake --install dbcsr/build
>
> git clone --branch v3.7.0 https://github.com/dftd4/dftd4.git dftd4
>
> export CC=gcc
> export FC=gfortran
> cmake -S "$BUILDROOT/dftd4" -B "$BUILDROOT/dftd4/build" -GNinja \
>   -DCMAKE_BUILD_TYPE=Release \
>   -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/dftd4" \
>   -DBLA_VENDOR=OpenBLAS \
>   
> -DBLAS_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so 
> \
>   
> -DLAPACK_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so
>
> cmake --build "$BUILDROOT/dftd4/build" -j 16
> cmake --install "$BUILDROOT/dftd4/build"
>
> git clone --branch v0.5.0 https://github.com/tblite/tblite.git
>
> export CC=gcc
> export FC=gfortran
> cmake -S "$BUILDROOT/tblite" -B "$BUILDROOT/tblite/build" -GNinja \
>   -DCMAKE_BUILD_TYPE=Release \
>   -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/tblite" \
>   -DBLA_VENDOR=OpenBLAS \
>   
> -DBLAS_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so 
> \
>   
> -DLAPACK_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so
>
> cmake --build "$BUILDROOT/tblite/build" -j 16
> cmake --install "$BUILDROOT/tblite/build"
>
>
> git clone --branch 7.0.0 https://gitlab.com/libxc/libxc.git libxc-7.0.0
>
> cd "$BUILDROOT"
> export CC=gcc
> export FC=gfortran
> cmake -S "$BUILDROOT/libxc-7.0.0" -B "$BUILDROOT/libxc-7.0.0/build" 
> -GNinja \
>   -DCMAKE_BUILD_TYPE=Release \
>   -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/libxc" \
>   -DBUILD_SHARED_LIBS=ON \
>   -DENABLE_FORTRAN=ON
>
> cmake --build "$BUILDROOT/libxc-7.0.0/build" -j 16
> cmake --install "$BUILDROOT/libxc-7.0.0/build"
>
> git clone --branch v2026.1 https://github.com/cp2k/cp2k.git
>
> export CC=mpicc
> export CXX=mpicxx
> export FC=mpifort
>
> export PKG_CONFIG_ALLOW_SYSTEM_CFLAGS=1
> export PKG_CONFIG_ALLOW_SYSTEM_LIBS=1
>
> export 
> PKG_CONFIG_PATH="$HOME/pkgconfig-fixes:$EBROOTLIBXSMM/lib:$CP2K_PREFIX/deps/libxc/lib/pkgconfig:$CP2K_PREFIX/deps/libxc/lib64/pkgconfig:$CP2K_PREFIX/deps/dftd4/lib/pkgconfig:$CP2K_PREFIX/deps/dftd4/lib64/pkgconfig:$CP2K_PREFIX/deps/tblite/lib/pkgconfig:$CP2K_PREFIX/deps/tblite/lib64/pkgconfig"
>
>
> cmake -S "$BUILDROOT/cp2k" -B "$BUILDROOT/cp2k/build" -GNinja \
>   -DCMAKE_BUILD_TYPE=Release \
>   -DBUILD_SHARED_LIBS=OFF \
>   -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX" \
>   
> -DCMAKE_INSTALL_RPATH="$CP2K_PREFIX/deps/libxc/lib64;/sw/auto/rocky9a/epyc3/software/Libint/2.7.2-GCC-11.3.0-lmax-6-cp2k/lib;/sw/auto/rocky9a/epyc3/software/libxsmm/1.17-GCC-11.3.0/lib" 
> \
>   
> -DCMAKE_PREFIX_PATH="$CP2K_PREFIX/deps/dbcsr;$CP2K_PREFIX/deps/dftd4;$CP2K_PREFIX/deps/tblite;$CP2K_PREFIX/deps/libxc;$EBROOTLIBVORI;$EBROOTLIBINT" 
> \
>   
> -DCMAKE_MODULE_PATH="$CP2K_PREFIX/deps/dftd4/lib64/cmake/multicharge;$CP2K_PREFIX/deps/dftd4/lib64/cmake/dftd4" 
> \
>   -Dtblite_DIR="$CP2K_PREFIX/deps/tblite/lib64/cmake/tblite" \
>   -Dtoml-f_DIR="$CP2K_PREFIX/deps/tblite/lib64/cmake/toml-f" \
>   -DBLA_VENDOR=OpenBLAS \
>   
> -DBLAS_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so 
> \
>   
> -DLAPACK_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so 
> \
>   -DCP2K_USE_MPI=ON \
>   -DCP2K_USE_LIBXC=ON \
>   -DCP2K_USE_DFTD4=ON \
>   -DCP2K_USE_FFTW3=ON \
>   -DCP2K_ENABLE_FFTW3_OPENMP_SUPPORT=ON \
>   -DCP2K_USE_LIBXSMM=ON \
>   -DCP2K_USE_VORI=ON \
>   -DCP2K_USE_TBLITE=ON \
>   -DCP2K_USE_LIBINT2=ON \
>   -DCP2K_USE_SIRIUS=OFF \
>   -DCP2K_USE_SPGLIB=OFF \
>   -DCP2K_USE_ELPA=OFF \
>   -DCP2K_USE_COSMA=OFF \
>   -DCP2K_USE_SPLA_GEMM_OFFLOADING=OFF
>
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/dd1fb803-fdad-4c59-b741-517a3271827en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260331/ff9149eb/attachment.htm>