CASTEP 22.11 Academic Release Compile on Ubuntu 22.04 from scratch 
Steps: 
 
1. Install compiling tools sudo apt install gfortran g++ gcc build-essential python vim 
 
2. Install openmpi 
Go to https://www.open-mpi.org/software/ompi/v4.0/; cd openmpi-4.0.7 ./configure --prefix=$HOME/openmpi 
make -j8; make install 
vim ~/.bashrc; export PATH=$PATH:$HOME/openmpi/bin  
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$HOME/openmpi/lib 
 
3. Install mkl wget https://registrationcenter-download.intel.... 
sudo sh ./l_onemkl_p_2023.2.0.49497_offline.sh source /opt/intel/oneapi/setvars.sh 
 
4. Install CASTEP cd CASTEP-22.11; check environment with bin/arch 
export INCLUDE=/opt/intel/oneapi/mkl/2023.2.0/include 
make MATHLIBS=mkl FFT=mkl COMMS_ARCH=mpi SUBARCH=mpi 
Library path: /opt/intel/oneapi/mkl/2023.2.0/include; /opt/intel/oneapi/mkl/2023.2.0/include/fftw