第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#s885249b]
Here how to compile Quantum-ESPRESSO 6.6 on ohtaka at ISS...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel_mkl/2020.2.254
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#fc380e71]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF...
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-q...
and untar
$ tar jxf q-e-qe-6.6.tar.bz2
$ mv q-e-qe-6.6 qe-6.6
** Configure and build [#w350cf99]
*** QE [#b24d158d]
In qe-6.6, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
Then add the following directory to 'IFLAGS' in 'make.inc...
-I${MKLROOT}/include/fftw
(I hope I can figure out how to do this automatically whe...
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 [#x73d1bfe]
According to the makefile
$ make yambo
to build yambo, but it failed.
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...
and untar
$ tar zxvf 4.5.2.tar.gz
(you may be able to download by using "git clone")~
Go to the yambo directory
$ cd yambo-4.5.2
and configure:
$ ./configure \
--enable-mpi \
--enable-open-mp \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -...
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread...
--with-iotk-path="/home/ikutaro/QE/src/qe-6.6/iotk" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -l...
--with-fft-includedir="-I${MKLROOT}/include -I${MKLROOT}...
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_...
--with-blacs-libs="-lmkl_blacs_intelmpi_lp64 -lmkl_blacs...
PFC="mpiifort" \
FC="ifort" \
F77="ifort"
NOTE that even though scalapack and blacs are specified e...
Finally we are able to build yambo and tools as:
$ make yambo ypp a2y p2y
and the executables can be found in the bin/ directory.
終了行:
* Installation [#s885249b]
Here how to compile Quantum-ESPRESSO 6.6 on ohtaka at ISS...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel_mkl/2020.2.254
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#fc380e71]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF...
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-q...
and untar
$ tar jxf q-e-qe-6.6.tar.bz2
$ mv q-e-qe-6.6 qe-6.6
** Configure and build [#w350cf99]
*** QE [#b24d158d]
In qe-6.6, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
Then add the following directory to 'IFLAGS' in 'make.inc...
-I${MKLROOT}/include/fftw
(I hope I can figure out how to do this automatically whe...
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 [#x73d1bfe]
According to the makefile
$ make yambo
to build yambo, but it failed.
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...
and untar
$ tar zxvf 4.5.2.tar.gz
(you may be able to download by using "git clone")~
Go to the yambo directory
$ cd yambo-4.5.2
and configure:
$ ./configure \
--enable-mpi \
--enable-open-mp \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -...
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread...
--with-iotk-path="/home/ikutaro/QE/src/qe-6.6/iotk" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -l...
--with-fft-includedir="-I${MKLROOT}/include -I${MKLROOT}...
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_...
--with-blacs-libs="-lmkl_blacs_intelmpi_lp64 -lmkl_blacs...
PFC="mpiifort" \
FC="ifort" \
F77="ifort"
NOTE that even though scalapack and blacs are specified e...
Finally we are able to build yambo and tools as:
$ make yambo ypp a2y p2y
and the executables can be found in the bin/ directory.
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