第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 6.7 on smith@Morikawa Group, Osaka University.

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

intel/2020.2.254
intelmpi/2020.2.254
python/3.8

To load the above modules, add the following in ${HOME}/.bashrc:

module load intel/2020.2.254
module load intelmpi/2020.2.254
module load python/3.8

Make sure that old settings for intel compiler are deleted/commented out.

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-6.7MaX-Release' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.7

If "qe-6.7" is not specified, "q-e" is generated. One can also do

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.7Max-Release/q-e-qe-6.7MaX-Release.tar.bz2

and untar

$ tar jxf q-e-qe-6.7MaX-Release.tar.bz2
$ ln q-e-qe-6.7MaX-Release qe-6.7

Configure and build †

QE †

In qe-6.7, 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 ${MKLROOT}/include/fftw/' ./configure --enable-openmp

The following option may be added to FFLAGS* in "make.inc"

-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX

If you want to use BEEF(-vdW) functional, add "-Duse_beef" to the CPP option in "make.inc as

MANUAL_DFLAGS  = -Duse_beef

See "make.inc" as attached to this page. 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