Tuesday, May 18, 2010

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

1 comment:

adincson said...

Hi, I'm installing quantum expresso but I've Lapack and Blas libraries, and gfortran compiler in opensuse 11.1, my machine have a 4 processor (intel core2 quad) but I had install openmpi but when I run ./configure show this:

"Parallel environment not detected \(is this a parallel machine?\).\
Configured for compilation of serial executables."

So how configure openmpi in ./configure? because it doesn't catch the openmpi path.