CP2K

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method. See CP2K Features for a detailed overview.

Running

uenv start <CP2K_UENV>
uenv view modules
module load cp2k

or

uenv start <CP2K_UENV>
uenv view cp2k

Warning

COSMA is built with GPU-aware MPI. Make sure to set MPICH_GPU_SUPPORT_ENABLED=1 when running CP2K.

Building from source

The CP2K uenv provides all the dependencies required to build CP2K from source, with several optional features enabled. You can follow these steps to build CP2K from source:

# Start uenv and load develop view
uenv start <CP2K_UENV>
uenv view develop

# cd to CP2K source directory
cd <PATH_TO_CP2K_SOURCE>

# CMake
mkdir build && cd build
CC=mpicc CXX=mpic++ FC=mpifort cmake \
    -GNinja \
    -DCP2K_ENABLE_REGTESTS=ON \
    -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_PLUMED=ON \
    -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=H100 \
    ..

ninja -j 32

Note

cp2k@2024.1 does not support compiling for cuda_arch=90. Use -DCP2K_WITH_GPU=A100 instead.

Note

On x86 we deploy with intel-oneapi-mkl and libxsmm. Add -DCP2K_SCALAPACK_VENDOR=MKL to the CMake invocation to find MKL, and optionally -DCP2K_USE_LIBXSMM=ON to use libxsmm.

See manual.cp2k.org/CMake for more details.