Thursday, April 29, 2010

Installing lammps using Intel Compilers, OpenMPI and FFTW

This is a entry on how I install LAMMPS using Intel, OpenMPI and FFTW
  1. If you are eligible for the Intel Compiler Free Download. Download the Free Non-Commercial Intel Compiler Download
  2. Build OpenMPI with Intel Compiler
  3. Install FFTW. Remember to install FFTW-2.1.x and not FFTW-3.x or you will face an issue fft3d.h(164): catastrophic error: could not open source file "fftw.h" . Read the LAMMPS "Getting Started" Section for more information
  4. When you are ready and about to compile, there are several "Make" selection found at "$SOURCE/lammps-30Mar10/src/MAKE". I chose the makefile.openmpi. Be default you do not need to edit the Makefile.openmpi. But if you are a guru and want to edit the file, feel free to
  5. Finally go to the preceding directory by typing
    cd .. (ie $SOURCE/lammps-30Mar10/src)
    make openmpi -j (-j for parallel compilation)
  6. At the end of the compilation, you should see a lmp_openmpi binary at the src directory. You are almost done
  7. Check that the executable are properly linked by doing a
    # ldd lmp_openmpi
  8. Remember to include /usr/local/lib in the LD_LIBRARY_PATH if is located at /usr/local/lib

1 comment:

Schneider said...

You've helped me quite a lot, thanks!