How to download the Exciting-Oxygen code and install it

 

To compile the oxygen version we need to install the intel compiler 2020

To get the compiler download the 4 following parts:

 Part-01-1GB

 Part-02-1GB

 Part-03-1GB

Part-04-123MB 

You have to extract the 4 parts in 1 directory

To install the compiler do as follows:

 * change to the parallel_studio directory and run install script

algerien1970@linux-wipm:~/abinitio/Intel_2020 /parallel_studio_xe_2020_update4_cluster_edition> ./install.sh

We need to use this license file

The intel compiler will be installed in the home directory with intel name 

We need to add the following lines in  ~/.bashrc file

source /home/algerien-1970/intel/bin/compilervars.sh intel64
source /home/algerien-1970/intel/bin/iccvars.sh intel64
source /home/algerien-1970/intel/bin/ifortvars.sh intel64
source /home/algerien-1970/intel/mkl/bin/mklvars.sh intel64
source /home/algerien-1970/intel/impi/2019.9.304/intel64/bin/mpivars.sh intel64

 

and source the file

algerien-1970@linux-huzz:~/abinitio> source ~/.bashrc

 

Downloading

To download the last version of the Exciting code called Exciting-Oxygen click on the following link:

https://github.com/exciting/exciting/archive/refs/heads/master.zip

Installing

* Set the environment variables as follows:

 

 algerien-1970@linux-huzz:~/soft> kwrite ~/.bashrc   # ( you can use gedit or emacs editors )

 * add the following at the end of the file

#=====================================================================================
# The following shell variables are needed for executing scripts in exciting tutorials
# 
export EXCITINGROOT=/home/algerien1970/abinitio/exciting

export EXCITINGTOOLS=$EXCITINGROOT/tools
#-------------------------------------------------------------------------------------
export TIMEFORMAT="   Elapsed time = %0lR"
#-------------------------------------------------------------------------------------
export WRITEMINMAX="1"
#-------------------------------------------------------------------------------------
export PYTHONPATH=$PYTHONPATH:$EXCITINGTOOLS/stm
export PATH=$PATH:$EXCITINGTOOLS:$EXCITINGROOT/bin:$EXCITINGTOOLS/stm
#=====================================================================================

where  /home/algerien-1970/abinitio/  is the path where the unziped file will be put

 * Source the file .bashrc

algerien-1970@linux-huzz:~/abinitio> source ~/.bashrc

* Unpack the ziped file and rename the folder with the name exciting

 

 * Enter to the exciting root

algerien-1970@linux-huzz:~/abinitio> cd $EXCITINGROOT

Compile with  ifort compiler

 algerien-1970@linux-huzz:~/abinitio/exciting> cp build/platforms/make.inc.ifort build/make.inc

 * Compiler with make serial for only serial calculations

algerien-1970@linux-huzz:~/abinitio/exciting> make serial

or with make smp for multi processors calculation

nalgerien-1970@linux-huzz:~/abinitio/exciting>  

make smp
 

or with make mpi for computer clusters

algerien-1970@linux-huzz:~/abinitio/exciting> make mpi

https://exciting-algerien1970.blogspot.com/2021/09/release-of-exciting-oxygen.html