Installing Quantum ESPRESSO on Linux-UBUNTU for Parallel Execution [TUTORIAL]

In this tutorial, I show how to install and configure Quantum ESPRESSO for parallel execution on Ubuntu.

Install OpenMPI:
sudo apt-get install openmpi-bin openmpi-doc libopenmpi-dev

Download QE: https://github.com/QEF/q-e/tags

Run a parallel calculation:
mpirun ‘/home/qe/bin/pw.x’ -in scf.in*triangular right bracket* scf.out

Sample Input File:
https://www.bragitoff.com/wp-content/uploads/2019/05/QE_Sample_Input_Files.zip

Useful links:
https://osuginoissp.wixsite.com/mysite/a-install-quantum-espresso

https://www.quantum-espresso.org/resources/faq/installationwww

https://www.quantum-espresso.org/Doc/user_guide/node10.html

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

source

ubuntu