<div>The reference code is not MPI parallel, so it should take longer, but still run. </div><div> </div><div>Can you also test a run with </div><div>REFERENCE_FUNCTIONAL r2SCAN</div><div> </div><div>With _LIBXC I don't know what actually happens. </div><div>The list of available parameters is under: </div><div>https://github.com/dftd4/dftd4/blob/c3f982128f8d90b575c93bba927855fdb8c0b358/src/dftd4/param.f90#L27</div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 31, 2026 at 9:30:06 AM UTC+2 Hehe wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi all, <div> Before going on the details of the installation, i had a problem with using DFTD4 on HPC slurm cluster.</div><div> </div><div><img alt="D4_input.png" width="308px" height="222.64px" src="https://groups.google.com/group/cp2k/attach/6b54356df9453/D4_input.png?part=0.2&view=1"></div><div>I get a bunch of #0 0x14c26f63fc2f in ??? #1 0x0 in ??? andProgram 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:<img alt="DFTD4_work.png" width="264px" height="206.201px" src="https://groups.google.com/group/cp2k/attach/6b54356df9453/DFTD4_work.png?part=0.1&view=1">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-11.3.0full 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 <a href="https://github.com/cp2k/dbcsr.git" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/dbcsr.git&source=gmail&ust=1775052315782000&usg=AOvVaw1nBUrJcZBzwzxXjcRiq-71">https://github.com/cp2k/dbcsr.git</a> cmake -S dbcsr -B dbcsr/build -GNinja \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/dbcsr" \ -DUSE_MPI=ON \ -DUSE_OPENMP=ON \ -DUSE_SMM=blas \ -DBUILD_TESTING=OFF cmake --build dbcsr/build -j 16 cmake --install dbcsr/buildgit clone --branch v3.7.0 <a href="https://github.com/dftd4/dftd4.git" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/dftd4/dftd4.git&source=gmail&ust=1775052315782000&usg=AOvVaw156SSx08FVj5qw6K5n_EIc">https://github.com/dftd4/dftd4.git</a> dftd4 export CC=gcc export FC=gfortran cmake -S "$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 <a href="https://github.com/tblite/tblite.git" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/tblite/tblite.git&source=gmail&ust=1775052315782000&usg=AOvVaw3O6iEhcEHE_zHDv-A6nDKI">https://github.com/tblite/tblite.git</a>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 "$BUILDROOT/tblite/build" git clone --branch 7.0.0 <a href="https://gitlab.com/libxc/libxc.git" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://gitlab.com/libxc/libxc.git&source=gmail&ust=1775052315782000&usg=AOvVaw2tcLzs82XcJWIZvqNDIB8a">https://gitlab.com/libxc/libxc.git</a> libxc-7.0.0 cd "$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 "$BUILDROOT/libxc-7.0.0/build" git clone --branch v2026.1 <a href="https://github.com/cp2k/cp2k.git" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k.git&source=gmail&ust=1775052315782000&usg=AOvVaw21Fi3vzoXRboq6n86lL7lq">https://github.com/cp2k/cp2k.git</a> export CC=mpicc export CXX=mpicxx export FC=mpifort export PKG_CONFIG_ALLOW_SYSTEM_CFLAGS=1 export PKG_CONFIG_ALLOW_SYSTEM_LIBS=1 export PKG_CONFIG_PATH="$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 </div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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