Installing Quantum-ESPRESSO with OpenMPI, Intel Compilers and MKL

Do read the Quantum-ESPRESSO website on the requirements required.
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

1. If you are eligible for the Intel Compiler Free Download. Download the Free Non-Commercial Intel Compiler Download
2. Compile Intel Compilers with OpenMPI. See Building OpenMPI with Intel Compiler. Make sure your pathing are properly written and sourced.
3. Install FFTW. For more information, see Installing FFTW 

And now Installing Quantum Espresso

1. Untar the Quantum Espresso package
   

   # tar -zxvf espresso-4.1.3.tar.gz

2. Go to the espresso package directory
   

   # cd espresso-4.1.3/
   # ./configure

3. Finall Compile
   

   # make all

   . You should see a number of *.x in the $ESPRESSO_SOURCE/bin directory.
4. Make sure you PATH your binaries. For more information, see Installing the Quantum-Espresso distribution

Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft)

1. Installing the Quantum-Espresso distribution
2. Parallelization Issues with MKL
3. Installing Espresso with OpenMPI