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• QE_tutorial/install_squid_7.2 へ行く。
  • 1 (2024-01-25 (木) 22:09:03)

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#author("2024-01-25T22:09:03+09:00","default:StatE","StatE")
[[QE_tutorial/install_squid]]
#author("2024-01-25T22:18:30+09:00","default:StatE","StatE")
* Installation [#u2c3a498]
Here how to build Quantum-ESPRESSO 7.2 on SQUID at Cybermedia Center, Osaka University.

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

 BaseCPU/2023

To load the above modules, type the following and/or add the following in ${HOME}/.bashrc:
 module load BaseCPU/2023
 module load BasePy/2023

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 [#s979f9e8]
In the ${HOME}/QE/src directory, type
 $ git clone -b 'qe-7.2' --depth 1 https://gitlab.com/QEF/q-e.git qe-7.2
One can also do 
 $ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz
and untar 
 $ gzip -dc q-e-qe-7.2.tar.gz | tar xf
 $ ln -s q-e-qe-7.2 qe-7.2
** Configure and build [#mfb3b90d]
*** QE [#m621a93d]
In 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