How to download and install QUANTUM ESPRESSO using ifort compiler in Linux

 

Install parallel studio (Intel Parallel Studio XE Cluster Edition 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 select the parts and extract them in 1 directory

To install the compiler do as follows:

 * change to the parallel_studio directory and run install script

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

algerien1970@linux-huzz:~/abinitio> source ~/.bashrc

 

Before that we have to add the path to the ~/.bashrc  file 

 

#------------------Quantum Espresso Path---------------------------------

export QEROOT=/home/algerien/abinitio/q-e-qe-6.8
export PATH=$PATH:$QEROOT
export BIN_DIR=$QEROOT/bin 
export PATH=$PATH:$BIN_DIR
export PSEUDO_DIR=$QEROOT/pseudo 
export PATH=$PATH:$PSEUDO_DIR
export TMP_DIR=$QEROOT/tempdir 
export PATH=$PATH:$TMP_DIR

#----------------------------------------------------------

$ source ~/.bashrc

 

Prerequisites

* fox

$ sudo zypper install fox         # for opensuse 

$ sudo apt-get install fox        # for ubuntu

* cmake

$ sudo zypper install cmake     # for opensuse

$ sudo apt-get install cmake     # for ubuntu

 

 

Downloading and Installing

https://github.com/QEF/q-e/archive/refs/tags/qe-6.8.tar.gz 

 

* Unpack

$ tar -xvf q-e-qe-6.8.tar.gz

 

* Edit file   environment_variables

 

PREFIX=`cd /home/algerien1970/abinitio/q-e-qe-6.8 ; pwd`

 

* Configure 

algerien1970@linux-ml0a:~/abinitio/q-e-qe-6.8> ./configure 

 

* Compile and install

algerien1970@linux-ml0a:~/abinitio/q-e-qe-6.8> make all

References:

https://www.bragitoff.com/2017/06/downloading-installing-introduction-quantum-espresso/

https://pranabdas.github.io/espresso/setup/install/ 

http://www.fisica.uniud.it/~giannozz/QE-Tutorial/installation.html

https://www.quantum-espresso.org/Doc/user_guide.pdf