Basic Configuration of Octopus 5.0.0 with OpenMPI on CentOS 6


Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Requirements: (Taken from Octopus Installation Wiki)

In a nutshell, this is what you need. Do look at Octopus Wiki for more details

  1. make
  2. cpp
  3. LibXC – Octopus 5.0.0 requires version 2.1.x, and won’t compile with 2.2.x (Keep getting Errors.
  4. FFTW
  6. GSL – Version 4.0 of Octopus (and earlier) can only use GSL 1.14 (and earlier). A few tests will fail if you use GSL 1.15 or later.
  7. Perl

Step 1: Compile libXC. You can download libxc.2.1.2 from Octopus
Compile libXC. After untaring, do take a look at the INSTALL

# tar -zxvf libxc-2.1.2
# cd libxc-2.1.2
# ./configure --prefix=/usr/local/libxc-2.1.2/ CC=gcc CXX=g++
# make - j 16
# make install

Step 2: Compile gsl-1.14
Do take a look at Compiling GNU Scientific Library (GSL) gsl-1.16 on CentOS 6. Do look at

Step 3: Update your .bashrc

export FC=mpif90
export CC=mpicc
export FCFLAGS="-O3"
export CFLAGS="-O3"
export PATH=$PATH:/usr/local/openmpi-1.6.4-gnu/bin:...........
export LD_LIBRARY_PATH: $LD_LIBRARY_PATH: /usr/local/openmpi-1.6.4-gnu/lib:


Step 4: Configure the Octopus-4.1.2

# ./configure 
--prefix=/usr/local/octopus-5.0.0  \
--with-libxc-prefix=/usr/local/libxc-2.1.2 \
--with-libxc-include=/usr/local/libxc-2.1.2/include \
--with-gsl-prefix=/usr/local/gsl-1.16 \
--with-blas=/usr/lib64/libblas.a \ 
--with-arpack=/usr/lib64/ \ 
--with-fft-lib="-L/usr/local/fftw-3.3.3-single/lib" \
--disable-zdotc-test \
--enable-single \

# make -j 16
# make install



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