Octopus

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Installing Octopus-15.0.0 with OpenMPI on Rocky Linux 8

This is an update to the blog entry Basic Configuration of Octopus 5.0.0 with OpenMPI on CentOS 6

Prerequisites:

  • GNU Compilers – 12.3
  • OpenMPI – 4.1.5
  • FFTW – 3.3.10
  • LAPACK/BLAS – (Comes with Rocky Linux 8)
  • GSL – 2.7.1

To install Octopus using autoconf, you will need to dnf install the autoconf, automaker, autogen packages

dnf install autoconf automake autogen

Preparing the Configure file using Autoreconf tools

After downloading from https://octopus-code.org/documentation/15/releases/ and unzip and untar, you must prepare the environment to generate the configure file. Do take a look at INSTALL and README files. 

autoreconf --install

Prepare the PATH and LD_LIBRARY_PATH Environment

If you are using Module Environment, it will be much easier, if not, you have to configure $PATH and $LD_LIBRARY_PATH

export PATH=$PATH:/usr/local/openmpi-4.1.5/bin:...........
export LD_LIBRARY_PATH: $LD_LIBRARY_PATH: /usr/local/openmpi-4.1.5/lib...................

export FC=mpif90
export CC=mpicc
export FCFLAGS="-O3"
export CFLAGS="-O3"

Prepare the Octopus Setup Environment

./configure 
--prefix=/usr/local/octopus-15.0.0  \
--with-libxc-prefix=/usr/local/libxc-6.2.2 \
--with-libxc-include=/usr/local/libxc-6.2.2/include \
--with-gsl-prefix=/usr/local/gsl-2.7.1 \
--with-blas=/usr/lib64/libblas.a \ 
--with-arpack=/usr/lib64/libarpack.so.2 \ 
--with-fft-lib="-L/usr/local/fftw-3.3.10/lib" \
--disable-zdotc-test \
--enable-single \
--enable-mpi
make -j 16
make install

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Basic Configuration of Octopus 5.0.0 with OpenMPI on CentOS 6

Octopus

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
  5. LAPACK/BLAS
  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 ftp://ftp.gnu.org/gnu/gsl/

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:
/usr/local/fftw-3.3.3-single/lib:/usr/local/libxc-2.1.2/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/libarpack.so.2 \ 
--with-fft-lib="-L/usr/local/fftw-3.3.3-single/lib" \
--disable-zdotc-test \
--enable-single \
--enable-mpi

# make -j 16
# make install

 

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Basic Configuration of Octopus 4.1.2 with OpenMPI on CentOS 6

Octopus

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
  5. LAPACK/BLAS
  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 ftp://ftp.gnu.org/gnu/gsl/

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:
/usr/local/fftw-3.3.3-single/lib:/usr/local/libxc-2.0.0/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-blas=/usr/lib64/libblas.so.3.2.1 
--with-arpack=/usr/lib64/libarpack.so.2 \ 
--with-fft-include=/usr/local/fftw-3.3.3-single\include \ 
--enable-mpi
# make -j 8
# make install