第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 6.8 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_mkl/2020.4.304

Here I assume that the following compilers are used:

intel_compiler/2020.4.304
intel_mpi/2020.4.304

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

Configure and build †

QE †

In qe-6.8, 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