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• QE_tutorial/install_laurel へ行く。
  • 1 (2020-06-30 (火) 13:35:08)
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* Installation [#udef7351]
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 [#p9a543c5]
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 [#lcf9ff6e]
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