第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 7.2 on smith@Morikawa Group, Osaka University.

First of all, make sure that the modules are loaded properly. In this tutorial, the following modules are used:

intel/2020.2.254
intelmpi/2020.2.254
python/3.8

To load the above modules, add the following in ${HOME}/.bashrc:

module load intel/2020.2.254
module load intelmpi/2020.2.254
module load python/3.8

Make sure that old settings for intel compiler are deleted/commented out.

Let us first make directories for source codes, pseudopotentials, and calculations for Quantum-ESPRESSO in the home directory, for e.g.

$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out

Obtaining the code †

In the ${HOME}/QE/src directory, type

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.bz2

and untar the archive as

$ tar jxf q-e-qe-7.2.tar.bz2

NOTE: for the latest version of QE, I decided not to use the git version of the source code, instead of the tar ball.

Configure and build †

QE †

In q-e-qe-7.2, execute the following

$ ./configure MPIF90=mpiifort --enable-openmp --with-scalapack=intel

Then type

$ make pw

Other programs can be found by just typing

$ make

I usually build PW as well as PP by typing

$ make pw pp

If you like to perform phonon calculations do

$ make ph