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• QE_tutorial/install_sb100_new_7.2 へ行く。
  • 1 (2023-05-24 (水) 15:46:28)
  • 2 (2023-05-24 (水) 15:46:58)

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#author("2023-05-24T15:46:28+09:00","default:StatE","StatE")
* Installation [#lb49dad0]
Here how to compile Quantum-ESPRESSO 6.6 on sb100@Morikawa Group, Osaka University.

First of all, make sure that the modules are loaded properly.
In this tutorial, the following modules are used:
- intel/2021.2.0
- intelmpi/2021.2.0
 
To load the above modules, add the following in ${HOME}/.bashrc:

 module load intel/2021.2.0
 module load intelmpi/2021.2.0

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 [#o5d215d3]
n 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 bxf 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 [#qc27ec56]
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