Basic Configuration of Octopus 4.1.2 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 4.1.2 requires version 2.0.x or 2.1.x, and won’t compile with 2.2.x. (Due to bugfixes from libxc version 2.0 to 2.1, there will be small discrepancies in the testsuite for functionals/03-xc.gga_x_pbea.inp and periodic_systems/07-tb09.test). Octopus 4.2.0 will support libxc version 2.2.x also.
  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.2.0.0 from Octopus
Compile libXC. After untaring, do take a look at the INSTALL

# tar -zxvf libxc-2.0.0
# cd libxc-2.0.0
# ./configure --prefix=/usr/local/libxc-2.0.0/ CC=gcc CXX=g++
# make - j 8
# 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-4.1.2  \
--with-libxc-prefix=/usr/local/libxc-2.0.0 \
--with-libxc-include=/usr/local/libxc-2.0.0/include \
--with-gsl-prefix=/usr/local/gsl-1.14 \
--with-arpack=/usr/lib64/ \ 
--with-fft-include=/usr/local/fftw-3.3.3-single\include \ 
# make -j 8
# make install



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