Installing the Quantum-Espresso distribution
In this blog entry, I'm compiling Quantum-ESPRESSO with OpenMPI, Intel Compilers and MKL. First thing first, prepare the prerequisites
- If you are eligible for the Intel Compiler Free Download. Download the Free Non-Commercial Intel Compiler Download
- Compile Intel Compilers with OpenMPI. See Building OpenMPI with Intel Compiler. Make sure your pathing are properly written and sourced.
- Install FFTW. For more information, see Installing FFTW
- Untar the Quantum Espresso package
# tar -zxvf espresso-4.1.3.tar.gz
- Go to the espresso package directory
# cd espresso-4.1.3/ # ./configure
- Finall Compile
# make all. You should see a number of *.x in the $ESPRESSO_SOURCE/bin directory.
- Make sure you PATH your binaries. For more information, see Installing the Quantum-Espresso distribution