cd cp2k/tools/toolchain ./install_cp2k_toolchain.sh --with-gcc=system --with-openmpi=system --with-fftw=install Use code with caution. Copied to clipboard
: Recompile both with -O3 -march=native . For CP2K, use libxsmm for small matrix multiplications. Re-run the toolchain with --enable-libxsmm . gromacs cp2k install
To download CP2K, visit the official website ( https://www.cp2k.org ) and click on the "Download" button. You can choose to download the latest stable version or the development version. cd cp2k/tools/toolchain