Compile CP2Kv9.1 on Imperial CX1

Prepare the environment

module load gcc/9.3.0   
cd ~ /${INSTALL_DIR} 

${INSTALL_DIR} is the directory where you have decide to compile CP2K.

Download and install openmpi 4.1.1

wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.1.tar.gz
tar xzvf openmpi-4.1.1.tar.gz
rm -f openmpi-4.1.1.tar.gz
mkdir local
cd openmpi-4.1.1
./configure --prefix=${INSTALL_DIR}/local
make all install

Write ~/.bashrc

echo export PATH=$PATH:${INSTALL_DIR}/local/bin >> ~/.bashrc
echo export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:${INSTALL_DIR}/local/lib >> ~/.bashrc
echo OMPI_HOME=${INSTALL_DIR}/local >> ~/.bashrc
source ~/.bashrc

.basrsh. is a Bash shell script which runs automatically whenever a new terminal window is started. Here, you can set up variables, functions and aliases, and define other settings that you want to use every time you open a new terminal window.

Download and compile cp2k 9.1.0

git clone -b support/v9.1 https://github.com/cp2k/cp2k.git ~/${INSTALL_DIR}/cp2k
cd ~/${INSTALL_DIR}/cp2k/tools/toolchain/
./install_cp2k_toolchain.sh --no-check-certificate --with-elpa=no 
source ~/${INSTALL_DIR}/cp2k/tools/toolchain/install/setup
cp ~/${INSTALL_DIR}/cp2k/tools/toolchain/install/arch/* ~/cp2k/arch/
cd ~/${INSTALL_DIR}/cp2k 
make -j 24 ARCH=local VERSION="ssmp sdbg psmp pdbg" &> make.log