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.

Currently, CP2K offers three convenient methods for building CP2K from source with its dependencies. One is to use the classic toolchain scripts to customize and install the required dependencies in a single step, thereby preparing the environment for compiling CP2K. A more modern and automated approach is via make_cp2k.sh, which leverages Spack to install the dependencies and subsequently build CP2K. Alternatively, one can use Spack directly to install all the dependencies and setup the build environment, as described in Developer Workflow.

Dependencies and build options

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.

For currently supported compilers, see here.

Detailed descriptions of most build options can be found in the technologies section:

• Eigensolvers

• Accelerators

• Libraries

There are some other important general options you may want to know:

• -G <Generator> Specifies which type of build files would be generated. Default is Unix Makefiles, which generates a GNU Makefile and allows you to build with running make in the build directory. For GPU-accelerated builds, it is strongly advised to use Ninja as generator, which is also used by make_cp2k.sh; in this case, please ensure that Ninja is installed on your host system.

• -DCMAKE_BUILD_TYPE Valid vaules are Release (default) and Debug (enables debug settings and generates pdbg or sdbg instead of psmp or ssmp; recommended for development).

• -DCMAKE_INSTALL_PREFIX Specifies the installation path of CP2K. Assuming it is set to /path/to/installation, there will be several subdirectories: bin for binaries like cp2k.psmp, include for module files and headers, lib/lib64 for libraries, and share for some other files such as basis data. Default is /usr/local.

• -DBUILD_SHARED_LIBS Specifies if shared libraries are built. Default is ON; if set OFF, a static library will be built instead.

• -DCMAKE_POSITION_INDEPENDENT_CODE Specifies if position-independent code is enabled.

Along with some options with CP2K:

• -DCP2K_USE_EVERYTHING Enables all dependencies or not.

• -DCP2K_DATA_DIR Specifies the location of the data of basis and potentials. Default is /path/to/installation/share/cp2k/data.

• -DCP2K_ENABLE_CONSISTENCY_CHECKS 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.

• -DCP2K_USE_DBCSR_CONFIG Make dbcsr cmake options (DBCSR_USE_BLA) available.

Note that CMake is typically run out-of-tree in a seperate build/ directory. We don’t allow in-source builds; if you run CMake in the root directory, it will give error.

Example

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
cmake --install build

• The commands cmake --build build -j 32 and cmake --install build can be replaced by a single command cmake --build build --target install -j 32

Cleaning build cache

If you want to clean your build cache after installing in order to save space, simply run:

cmake --build build --target clean