Hi Johann, <div> Thanks for the swift reply. </div><div>Yes, using <em>REFERENCE_FUNCTIONAL r2SCAN </em>worked. Not sure whats happening under the hood when libxc is invoked... but my calculation is running fine now :) </div><div>Thanksss</div><div><br /></div><div>Kind regards,</div><div>hehe</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, April 1, 2026 at 12:32:07 AM UTC+10 Johann Pototschnig wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>The reference code is not MPI parallel, so it should take longer, but still run. </div><div><br></div><div>Can you also test a run with </div><div><em>REFERENCE_FUNCTIONAL r2SCAN</em></div><div><em><br></em></div><div>With _LIBXC I don't know what actually happens. </div><div>The list of available parameters is under: </div><div><a href="https://github.com/dftd4/dftd4/blob/c3f982128f8d90b575c93bba927855fdb8c0b358/src/dftd4/param.f90#L27" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/dftd4/dftd4/blob/c3f982128f8d90b575c93bba927855fdb8c0b358/src/dftd4/param.f90%23L27&source=gmail&ust=1775079380939000&usg=AOvVaw144r-T8VGGMBry-7RGowy8">https://github.com/dftd4/dftd4/blob/c3f982128f8d90b575c93bba927855fdb8c0b358/src/dftd4/param.f90#L27</a></div><div><br></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:<br></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 <br>
<p>#0 0x14c26f63fc2f in ???</p>
<p>#1 0x0 in ???<br><br>and</p><p>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</p><p><br></p><p>Backtrace for this error:</p><p>==== backtrace (tid: 155441) ====</p><p> 0 0x000000000003fc30 __GI___sigaction() :0</p><p>
</p><p>=================================<br><br>and <br>
</p><p>Caught signal 11 (Segmentation fault: address not mapped to object at address (nil))<br><br>I commented out the VDW potential and it worked fine. No issues in my slurm.</p><p>so i tried:</p><p><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"></p><p>This worked completely fine as well. Pretty fast as well.</p><p>I wonder if my DFTD4 build is the problem? or the openMPI incompatibility with DFTD4?</p><p>-----</p><p>Details of installation </p><p>Cluster available modules </p><p>module load gcc/11.3.0<br>module load openmpi/4.1.4-gcc-11.3.0<br>module load openblas/0.3.20-gcc-11.3.0<br>module load flexiblas/3.2.0-gcc-11.3.0<br>module load fftw/3.3.10-gcc-11.3.0<br>module load scalapack/2.2.0-gompi-2022a-fb<br>module load cmake/3.24.3-gcccore-11.3.0<br>module load ninja/1.10.2-gcccore-11.3.0<br>module load libxsmm/1.17-gcc-11.3.0<br>module load libint/2.7.2-gcc-11.3.0-lmax-6-cp2k<br>module load libvori/220621-gcccore-11.3.0</p><p>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.</p><p>dbcsr, dftd4, tblite,libxc,cp2k </p><p>git clone --recursive <a href="https://github.com/cp2k/dbcsr.git" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/dbcsr.git&source=gmail&ust=1775079380939000&usg=AOvVaw37F4ExVF2_psJWgqMn9bkT">https://github.com/cp2k/dbcsr.git</a><br><br>cmake -S dbcsr -B dbcsr/build -GNinja \<br> -DCMAKE_BUILD_TYPE=Release \<br> -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/dbcsr" \<br> -DUSE_MPI=ON \<br> -DUSE_OPENMP=ON \<br> -DUSE_SMM=blas \<br> -DBUILD_TESTING=OFF<br><br>cmake --build dbcsr/build -j 16<br>cmake --install dbcsr/build</p><p>git clone --branch v3.7.0 <a href="https://github.com/dftd4/dftd4.git" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/dftd4/dftd4.git&source=gmail&ust=1775079380939000&usg=AOvVaw29Sp5t6msqEbAbExSgIjhd">https://github.com/dftd4/dftd4.git</a> dftd4<br><br>export CC=gcc<br>export FC=gfortran<br>cmake -S "$BUILDROOT/dftd4" -B "$BUILDROOT/dftd4/build" -GNinja \<br> -DCMAKE_BUILD_TYPE=Release \<br> -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/dftd4" \<br> -DBLA_VENDOR=OpenBLAS \<br> -DBLAS_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so \<br> -DLAPACK_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so<br><br>cmake --build "$BUILDROOT/dftd4/build" -j 16<br>cmake --install "$BUILDROOT/dftd4/build"</p><p>git clone --branch v0.5.0 <a href="https://github.com/tblite/tblite.git" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/tblite/tblite.git&source=gmail&ust=1775079380939000&usg=AOvVaw30xidSmVfwUj1-C1-2VKbX">https://github.com/tblite/tblite.git</a></p><p>export CC=gcc<br>export FC=gfortran<br>cmake -S "$BUILDROOT/tblite" -B "$BUILDROOT/tblite/build" -GNinja \<br> -DCMAKE_BUILD_TYPE=Release \<br> -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/tblite" \<br> -DBLA_VENDOR=OpenBLAS \<br> -DBLAS_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so \<br> -DLAPACK_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so<br><br>cmake --build "$BUILDROOT/tblite/build" -j 16<br>cmake --install "$BUILDROOT/tblite/build"</p><p><br></p><p>git clone --branch 7.0.0 <a href="https://gitlab.com/libxc/libxc.git" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://gitlab.com/libxc/libxc.git&source=gmail&ust=1775079380939000&usg=AOvVaw3nhkbe1YFLtKQSfUAu0sdi">https://gitlab.com/libxc/libxc.git</a> libxc-7.0.0<br><br>cd "$BUILDROOT"<br>export CC=gcc<br>export FC=gfortran<br>cmake -S "$BUILDROOT/libxc-7.0.0" -B "$BUILDROOT/libxc-7.0.0/build" -GNinja \<br> -DCMAKE_BUILD_TYPE=Release \<br> -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX/deps/libxc" \<br> -DBUILD_SHARED_LIBS=ON \<br> -DENABLE_FORTRAN=ON<br><br>cmake --build "$BUILDROOT/libxc-7.0.0/build" -j 16<br>cmake --install "$BUILDROOT/libxc-7.0.0/build"<br></p><p>git clone --branch v2026.1 <a href="https://github.com/cp2k/cp2k.git" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k.git&source=gmail&ust=1775079380940000&usg=AOvVaw13ZeDOC8q0Qief3L-AyhpN">https://github.com/cp2k/cp2k.git</a><br><br>export CC=mpicc<br>export CXX=mpicxx<br>export FC=mpifort<br><br>export PKG_CONFIG_ALLOW_SYSTEM_CFLAGS=1<br>export PKG_CONFIG_ALLOW_SYSTEM_LIBS=1<br><br>export PKG_CONFIG_PATH="$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:$CP2K_PREFIX/deps/tblite/lib64/pkgconfig"<br><br><br>cmake -S "$BUILDROOT/cp2k" -B "$BUILDROOT/cp2k/build" -GNinja \<br> -DCMAKE_BUILD_TYPE=Release \<br> -DBUILD_SHARED_LIBS=OFF \<br> -DCMAKE_INSTALL_PREFIX="$CP2K_PREFIX" \<br> -DCMAKE_INSTALL_RPATH="$CP2K_PREFIX/deps/libxc/lib64;/sw/auto/rocky9a/epyc3/software/Libint/2.7.2-GCC-11.3.0-lmax-6-cp2k/lib;/sw/auto/rocky9a/epyc3/software/libxsmm/1.17-GCC-11.3.0/lib" \<br> -DCMAKE_PREFIX_PATH="$CP2K_PREFIX/deps/dbcsr;$CP2K_PREFIX/deps/dftd4;$CP2K_PREFIX/deps/tblite;$CP2K_PREFIX/deps/libxc;$EBROOTLIBVORI;$EBROOTLIBINT" \<br> -DCMAKE_MODULE_PATH="$CP2K_PREFIX/deps/dftd4/lib64/cmake/multicharge;$CP2K_PREFIX/deps/dftd4/lib64/cmake/dftd4" \<br> -Dtblite_DIR="$CP2K_PREFIX/deps/tblite/lib64/cmake/tblite" \<br> -Dtoml-f_DIR="$CP2K_PREFIX/deps/tblite/lib64/cmake/toml-f" \<br> -DBLA_VENDOR=OpenBLAS \<br> -DBLAS_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so \<br> -DLAPACK_LIBRARIES=/sw/auto/rocky9a/epyc3/software/OpenBLAS/0.3.20-GCC-11.3.0/lib/libopenblas.so \<br> -DCP2K_USE_MPI=ON \<br> -DCP2K_USE_LIBXC=ON \<br> -DCP2K_USE_DFTD4=ON \<br> -DCP2K_USE_FFTW3=ON \<br> -DCP2K_ENABLE_FFTW3_OPENMP_SUPPORT=ON \<br> -DCP2K_USE_LIBXSMM=ON \<br> -DCP2K_USE_VORI=ON \<br> -DCP2K_USE_TBLITE=ON \<br> -DCP2K_USE_LIBINT2=ON \<br> -DCP2K_USE_SIRIUS=OFF \<br> -DCP2K_USE_SPGLIB=OFF \<br> -DCP2K_USE_ELPA=OFF \<br> -DCP2K_USE_COSMA=OFF \<br> -DCP2K_USE_SPLA_GEMM_OFFLOADING=OFF</p><p><br></p></div></blockquote></div></blockquote></div>
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