第一原理分子動力学プログラム STATE Senri Wiki

Installation †

This is record of an attempt to build QE 6.1 on Mac M1 with gfortran (work in progress).

System †

QE 6.8 was build on the following environment:

• Mac M1 (ARM64)
• gfortran [gcc version 11.1.0 (Homebrew GCC 11.2.0)
• open-mpi (4.1.1)

Prep †

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

Download †

Execute the following

$ git clone -b 'qe-6.8' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.8

Build †

In the source directory [${HOME}/QE/src], we execute

$ ./configure DFLAGS='-D__FFTW3 -D__MPI' LAPACK_LIBS='$(HOME)/local/lib -llapack' BLAS_LIBS='$(HOME)/local/lib -lrefblas' FFT_LIBS='$(HOME)/local/lib -lfftw3'

and confirm that make.inc is appropriate. If not, edit make.inc or change the configure options. Here it is assumed that local LAPACK and FFTW3 are used. Otherwise, specify the location of these libraries explicitly. Then type

make pw