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 on ohtaka at ISSP, the University of Tokyo.

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

intel_mpi/2019.5.281
intel_compiler/2019.5.281
intel_mkl/2019.5.281

To load the above modules, the following commands should be executed:

module purge
module load intel_mpi/2019.5.281
module load intel_compiler/2019.5.281
module load intel_mkl/2019.5.281

The reason why the old compiler and libraries are used is because on AMD nodes, the code build using ifort 2020 can crash when thousands of cores are used.

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 'qe-6.1' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.1

If "qe-6.6" is not specified, "q-e" is generated. One can also do

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.1/q-e-qe-6.1.tar.bz2

and untar

$ tar jxf q-e-qe-6.1.tar.bz2
$ mv q-e-qe-6.1 qe-6.1

Configure and build †

QE †

In qe-6.1, execute the following

$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' IFLAGS='-I$(TOPDIR)/include -I../include/ -I/opt/intel/mkl/include -I${MKLROOT}/include/fftw' ./configure --enable-openmp

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