第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 6.1.0 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 †

QE †

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

$ git clone -b 'qe-6.1.0' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.1.0

or

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.1.0/q-e-qe-6.1.0.tar.gz 

In the latter case, the resulting directory name will be q-q-qe-6.1.0.

ACFDT †

In the qe-6.1.0 or q-e-qe-6.1.0, type

$ git clone https://gitlab.com/QEF/qe-acfdt.git ACFDT

Then revert it to the commit, which is aligned to qe-6.1.0 as

$ git checkout dba1356ff3922a49b8c0ba607c9056b0fb9433b4

Go to the ACFDT/qe_file directory and type

$install-qehacks.sh

to replace some files necessary for the ACFDT code.

Configure and build †

In qe-6.1.0, execute the following

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

Then type

$ make acfdt