第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile ESM-RISM enabled Quantum-ESPRESSO 6.7 on ohtaka at ISSP, the University of Tokyo.

First of all, make sure that the modules are loaded properly. In this tutorial, we are going to use the following modules (Intel fortran + IntelMPI):

 1) oneapi_compiler/2023.0.0   2) oneapi_mkl/2023.0.0   3) oneapi_mpi/2023.0.0  

To do this we need to execute

module load oneapi_compiler/2023.0.0
module load oneapi_mkl/2023.0.0
module load oneapi_mpi/2023.0.0

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 †

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

$ git clone -b rism_expand_oneside --depth 1 https://gitlab.com/minoru-otani/q-e.git qe-6.7_rism

If "qe-6.7_rism" is not specified, "q-e" may be generated.

Configure and build †

QE †

In qe-6.7_rism, 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