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• QE_tutorial/install_laurel へ行く。
  • 1 (2020-06-30 (火) 13:35:08)
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Installation †

Here how to compile Quantum-ESPRESSO 6.4.1 on Laurel (System B) at Institute for Information Management and Communication, Kyoto University

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-6.4.1' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.4.1

If "qe-6.4.1" is not specified, "q-e" is generated. One can also do

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.4.1.tar.bz2

and untar

$ mkdir qe-6.4.1; tar jxvf q-e-qe-6.4.1.tar.bz2 -C qe-6.4.1 --strip-components 1

Configure and build †

In qe-6.4.1, execute the following

$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' FFT_LIBS=-lfftw3 SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp

The following option may be added to FFLAGS*

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

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

To install the latest version of the yambo, I did the following (there may be smarter way though...) Download the yambo tarball in the top directory of QE as

$ wget https://github.com/yambo-code/yambo/archive/4.4.0.tar.gz

and expand it

$ tar zxvf 4.4.0.tar.gz

then make a symbolic link as

$ ln -s yambo-4.4.0 YAMBO

and type

$ make yambo