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

Hehe limbuingso2112 at gmail.com
Wed Apr 1 02:05:38 UTC 2026
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Hi Johann, 
                    Thanks for the swift reply. 
Yes, using *REFERENCE_FUNCTIONAL r2SCAN *worked. Not sure whats happening 
under the hood when libxc is invoked... but my calculation is running fine 
now :) 
Thanksss

Kind regards,
hehe

On Wednesday, April 1, 2026 at 12:32:07 AM UTC+10 Johann Pototschnig wrote:

> 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
>>
>>
>>

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