Markus - 2023-03-08

Hi all,

just a quick guide for newcomers for compiling elk 8.7.10 on a Workstation (or a PC) running Ubuntu 22.04 LTS.

  1. Download elk from the Sourceforge website.
  2. Create a new directory in your user folder (e.g. "elk" and move the .tgz file here).
  3. Open a Terminal and type "cd elk".
  4. Unpack the file with "tar -xvzf elk-8.7.10.tgz". Go to the new directory with "cd elk-8.7.10".
  5. Edit the file make.inc, you can use your graphical text editor (or nano):
    • We build a single-node version, i.e. without MPI.
      -> Uncomment the line starting with SRC_MPI
    • Comment all lines under # Intel MPI Fortran version 10 and later out.
    • Uncomment the lines under # GNU Fortran compiler with OpenBLAS, LAPACK and FFTW.
    • Replace "F90 = mpif90" with "F90 = gfortran".
    • Save the file.
  6. Now we have to install some dependencies. We need the gfortran compiler, the linear algebra libraries and the FFT libraries:
    • sudo apt update
    • sudo apt install gfortran libopenblas-dev liblapack-dev libfftw3-dev
  7. Now we are ready to build elk:
    • Type "make" and wait until it finishes (without errors).

That's it. Now navigate to the examples/basic/Al directory and run elk with "~/elk/elk-8.7.10/src/elk". This should finish in a few seconds and produce some .OUT files. Study "INFO.OUT".

Cheers,
Markus