第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#z89c70b5]
Here how to compile Quantum-ESPRESSO 6.6 on smith@Morikaw...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel/2020.2.254
intelmpi/2020.2.254
python/3.8
To load the above modules, add the following in ${HOME}/....
module load intel/2020.2.254
module load intelmpi/2020.2.254
module load python/3.8
Make sure that old settings for intel compiler are delete...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#fbcc89d1]
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 [#w8f87487]
*** QE [#jbd6ffa1]
In qe-6.6, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
The following option may be added to FFLAGS* in "make.inc"
-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX...
Furthermore, the following should be added (not to be ove...
-I$(MKLROOT)/include/fftw
If you want to use BEEF(-vdW) functional, add "-Duse_beef...
MANUAL_DFLAGS = -Duse_beef
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 (see an [[alternative way>Q...
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
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="${HOME}/QE/src/qe-6.6/iotk" \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -l...
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread ...
--with-fft-includedir="-I${MKLROOT}/include/fftw" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lm...
--with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_inte...
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_...
NOTE that even though libxc is specified explicitly, the ...
Finally we are able to build yambo and tools as:
$ make yambo ypp p2y
and the executables can be found in the bin/ directory.
終了行:
* Installation [#z89c70b5]
Here how to compile Quantum-ESPRESSO 6.6 on smith@Morikaw...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel/2020.2.254
intelmpi/2020.2.254
python/3.8
To load the above modules, add the following in ${HOME}/....
module load intel/2020.2.254
module load intelmpi/2020.2.254
module load python/3.8
Make sure that old settings for intel compiler are delete...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#fbcc89d1]
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 [#w8f87487]
*** QE [#jbd6ffa1]
In qe-6.6, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
The following option may be added to FFLAGS* in "make.inc"
-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX...
Furthermore, the following should be added (not to be ove...
-I$(MKLROOT)/include/fftw
If you want to use BEEF(-vdW) functional, add "-Duse_beef...
MANUAL_DFLAGS = -Duse_beef
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 (see an [[alternative way>Q...
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
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="${HOME}/QE/src/qe-6.6/iotk" \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -l...
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread ...
--with-fft-includedir="-I${MKLROOT}/include/fftw" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lm...
--with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_inte...
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_...
NOTE that even though libxc is specified explicitly, the ...
Finally we are able to build yambo and tools as:
$ make yambo ypp p2y
and the executables can be found in the bin/ directory.
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