Hello,
I want to link both DFTB+ and xTB into AMBER (pmemd24). I could compile
XTB but I am struggling with DFTB+.
I following the instructions in section 10.6 2.b (pages 193 and 194).
When configuring DFTB+ with cmake -DCMAKE_INSTALL_PREFIX=$DFTBPLUSHOME
-DHYBRID_CONFIG_METHODS="Find" -DCMAKE_PREFIX_PATH=$XTBHOME
-DBLAS_LIBRARY="-lopenblas" -DWITH_API=TRUE -DBUILD_SHARED_LIBS=TRUE
-DWITH_SDFTD3=TRUE -B compilation ., I get:
-- Reading global build config file:
/home/myasalme/Softwares/dftbplus/config.cmake
-- The Fortran compiler identification is GNU 14.2.1
-- The C compiler identification is GNU 14.2.1
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler:
/opt/rh/gcc-toolset-14/root/usr/bin/gfortran - skipped
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /opt/rh/gcc-toolset-14/root/usr/bin/gcc
- skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Build type: RelWithDebInfo (default single-config)
-- Reading build environment specific toolchain file:
/home/myasalme/Softwares/dftbplus/sys/gnu.cmake
-- Flags for Fortran-compiler (build type: RelWithDebInfo): -g -O2
-funroll-all-loops
-- Flags for C-compiler (build type: RelWithDebInfo):
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- Found Git: /usr/bin/git (found version "2.47.3")
-- Found CustomBlas: -lopenblas
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - not found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - found
-- Found BLAS: /usr/lib64/libopenblas.so
-- Looking for Fortran cheev
-- Looking for Fortran cheev - found
-- Found LAPACK: /usr/lib64/libopenblas.so;-lm;-ldl
-- Found CustomLapack: /usr/lib64/libopenblas.so;-lm;-ldl
-- mctc-lib: Trying to find installed package
-- mctc-lib: Installed package found
-- s-dftd3: Trying to find installed package
-- s-dftd3: Installed package could not be found
CMake Error at cmake/DftbPlusUtils.cmake:628 (message):
Could not configure s-dftd3 to export target 's-dftd3::s-dftd3'
Call Stack (most recent call first):
CMakeLists.txt:259 (dftbp_config_hybrid_dependency)
-- Configuring incomplete, errors occurred!
If I remove the -DWITH_SDFTD3=TRUE flag, the configuration and
compilation runs well.
Any help will be appreciated.
Best,
Yasser
--
Yasser Almeida-Hernández, PhD
Computational Bioengineering
Fakultät Bio- und Chemieingenieurwesen
Technische Universität Dortmund
Otto-Hahn-Str. 6. Raum C1-02-R408
44227 Dortmund
Phone: +49 0231 7556856
Email:yasser.almeida.tu-dortmund.de
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Received on Thu Nov 13 2025 - 04:00:02 PST
