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="cid:7723aecc-ad43-4831-b0ae-17186056a4e4" /></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="cid:4e3c0692-da66-4bd3-98ca-00b8545ad4ca" />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 https://github.com/cp2k/dbcsr.git cmake -S dbcsr -B dbcsr/build -GNinja \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/dbcsr" \ -DUSE_MPI=ON \ -DUSE_OPENMP=ON \ -DUSE_SMM=blas \ -DBUILD_TESTING=OFF cmake --build dbcsr/build -j 16 cmake --install dbcsr/buildgit clone --branch v3.7.0 https://github.com/dftd4/dftd4.git dftd4 export CC=gcc export FC=gfortran cmake -S "$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.gitexport 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 </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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