Day: December 3, 2024

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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