第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 7.4.1 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 + Intel MPI):

 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

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.4.1/q-e-qe-7.4.1.tar.gz

Configure and build †

QE †

In q-e-qe-7.4.1, execute the following

$ ./configure MPIF90=mpiifort --enable-openmp --with-scalapack=intel --with-hdf5=no

(for a moment, HDF5 is explicitly disabled, as I had difficulty in building QE with it) 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

WEST †

West code is now compatible with QE-7.4.1 (version 6.2.0). To build the West code, download the tar ball (v6.2.0.tar.gz or alike) as

$ wget https://github.com/west-code-development/West/archive/refs/tags/v6.2.0.tar.gz

expand the archive, and rename West. Or type the following:

$ git clone -b 'v6.2.0' --single-branch --depth 1 https://github.com/west-code-development/West.git West

Then go to the West directory and type the followings:

$ make conf PYT=python3.8 PYT_LDFLAGS="`python3.8-config --ldflags --embed`"

$ make all

NOTE: use python3.8, instead of python or python 3.

Execution †

When submitting the job, do NOT forget to load the modules used for the build. In this case, the following may be written in your jobscript:

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

In addition, the following lines should be added, especially Intel MPI is used to build the program.

export FI_PROVIDER=psm3

ulimit -s unlimited