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.
For ISC19 CP2K is one of the HPC application benchmarks to be tested upon. Here is a short script to help you get started.
1. Download CP2K v6.1.0 from below links:
https://github.com/cp2k/cp2k/archive/v6.1.0.tar.gz
2. Extract the files and change directory to cp2k-6.1.0/tools/toolchain
3. Run install_cp2k_toolchain.sh -h to check all flags
4. Sample flag to build tools:
./install_cp2k_toolchain.sh -j 32 --with-libxsmm=install --with-openblas=install --with-fftw=system --with-reflapack=no --enable-omp
5. Copy install/arch/local files
cp install/arch/local* cp2k-6.1.0/arch
6. Build CP2K
source ~/cp2k-6.1.0/tools/toolchain/install/setup cd /makefiles make ARCH=local VERSION="sopt ssmp popt psmp"
Executables will be created under cp2k-6.1.0/exe/local.