第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 6.3 on "sekirei" (system B) of ISSP, The University of Tokyo is described.

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-6.3' --single-branch --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3

Configure and build †

Execute the following

$ ./configure -enable-openmp=yes --with-elpa \
BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' \
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 \
                -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmpi' \
FFT_LIBS='-I ${MKLROOT}/include/fftw -lmkl_intel_lp64 \
          -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' \
IFLAGS='-I../include -I ${MKLROOT}/include/fftw/'

and

$ sed -i 's/\-D__FFTW/\-D__FFTW3/g' make.inc

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

In the case of SternheimerGW type

$ make SternheimerGW