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• QE_tutorial/install_sb100_new_6.6 へ行く。
  • 1 (2021-01-07 (木) 15:49:12)
  • 2 (2021-01-07 (木) 18:20:00)
  • 3 (2021-01-07 (木) 19:07:05)

* Installation [#kdaa06cf]
Here how to compile Quantum-ESPRESSO 6.6 on sb100@Morikawa Group, Osaka University.

First of all, make sure that the modules are loaded properly.
In this tutorial, the following modules are used:
 load intel/2013.0.080
 load intelmpi/4.1.0.024
 
To load the above modules, add the following in ${HOME}/.bashrc:

 module load intel/2013.0.080
 module load intelmpi/4.1.0.024

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 [#xa889085]
In the ${HOME}/QE/src directory, type
 $ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.6
If "qe-6.6" is not specified, "q-e" is generated.
One can also do 
 $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2
and untar 
 $ tar jxf q-e-qe-6.6.tar.bz2
 $ mv q-e-qe-6.6 qe-6.6
** Configure and build [#u721ccac]
*** QE [#naab0dcb]
In qe-6.6, execute the following
 $ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp
The following option may be added to FFLAGS* in "make.inc"
 -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX
Then type
Furthermore, the following should be added (not to be overwritten) to IFLAGS in "make.inc"
 -I$(MKLROOT)/include/fftw
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
*** Yambo [#r32c0f5a]
According to the makefile
 $ make yambo
to build yambo, but it failed (see an [[alternative way>QE_tutorial/install_smith_new_6.6_with_yambo_experimental]] (experimental)).
Alternatively, I build yambo as follows:~
First download the latest stable version of yambo:
 $ wget https://github.com/yambo-code/yambo/archive/4.5.2.tar.gz
and untar
 $ tar zxvf 4.5.2.tar.gz
Go to the yambo directory
 $ cd yambo-4.5.2
and configure:
(without scalapack)
 PFC="mpiifort" \
 FC="ifort" \
 F77="ifort" \
 ./configure \
 --enable-mpi \
 --enable-open-mp \
 --enable-dp \
 --with-lapack-libs="-mkl=parallel" \
 --with-blas-libs="-mkl=parallel" \
 --with-fft-libs="-mkl=parallel" \
 --with-iotk-path="/home/ikutaro/QE/src/qe-6.6/iotk" \
(with scalapack)
 $ PFC="mpiifort" \
 FC="ifort" \
 F77="ifort" \
 ./configure \
 --enable-mpi \
 --enable-open-mp \
 --enable-dp \
 --with-iotk-path="${HOME}/QE/src/qe-6.6/iotk" \
 --with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
 --with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
 --with-fft-includedir="-I${MKLROOT}/include/fftw" \
 --with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
 --with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" \
 --with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm"

NOTE that even though libxc is specified explicitly, the internal ones are built (I hope to figure out why in near future).~
Finally we are able to build yambo and tools as:
 $ make yambo ypp p2y
and the executables can be found in the bin/ directory.