Build from Source

CP2K uses the CMake build system, which detects dependencies and controls the compilation process. The dependencies have to be installed in advance, either manually or through a package manager like Spack.

Dependencies

At a minimum CP2K requirements a modern C and Fortran compiler, DBCSR, BLAS, and LAPACK. For parallel builds it also needs at least MPI and ScaLAPACK. To list all available build options run cmake -LH. Detailed descriptions of most build options can be found in the technologies section:

• Eigensolvers

• Accelerators

• Libraries

Example

CMake is typically run out-of-tree in a seperate build/ directory. The following example builds CP2K with CUDA acceleration for Nvidia A100 GPUs and a few optional dependencies:

cd <CP2K_REPOSITORY>
mkdir build/
cmake -S . -B build \
    -GNinja \
    -DCP2K_USE_LIBXC=ON \
    -DCP2K_USE_LIBINT2=ON \
    -DCP2K_USE_SPGLIB=ON \
    -DCP2K_USE_ELPA=ON \
    -DCP2K_USE_SPLA=ON \
    -DCP2K_USE_SIRIUS=ON \
    -DCP2K_USE_COSMA=ON \
    -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=A100

cmake --build build -j 32

Others Build Options

• -GNinja Generates Ninja build files instead of GNU Makefiles.

• -DCMAKE_BUILD_TYPE=Debug Enables debug settings, recommended for development.

• -DBUILD_SHARED_LIBS=OFF Disables shared libraries.

• -DCMAKE_POSITION_INDEPENDENT_CODE=OFF Disables position-independent code.

• -DCP2K_USE_EVERYTHING=ON Enables all dependencies.

• -DCP2K_ENABLE_CONSISTENCY_CHECKS=ON Only used for testing.

• -DCP2K_USE_CRAY_PM_ENERGY Enables power monitoring on Cray systems.

• -DCP2K_USE_CRAY_PM_ACCEL_ENERGY Enables power monitoring of accelerators on Cray systems.