第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#ne82b6f0]
Here how to compile yambo with pw.x of Quantum-ESPRESSO (...
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
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#ad51a413]
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 [#l46f08f6]
*** pw.x [#m9491b4d]
In qe-6.6, execute the following
$ MPIF90=mpiifort \
DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' \
FFT_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core...
LAPACK_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_c...
BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_cor...
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmp...
BLACS_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp...
./configure --enable-openmp
The following option may be added to FFLAGS* in "make.inc"
-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX...
Then type
Furthermore, the following should be added (not to be ove...
-I$(MKLROOT)/include/fftw
Then type
$ make pw
*** Yambo [#z6b6ec85]
According to the makefile
$ make yambo
The yambo, ypp, p2y commands may be installed in the YAMB...
終了行:
* Installation [#ne82b6f0]
Here how to compile yambo with pw.x of Quantum-ESPRESSO (...
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
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#ad51a413]
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 [#l46f08f6]
*** pw.x [#m9491b4d]
In qe-6.6, execute the following
$ MPIF90=mpiifort \
DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' \
FFT_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core...
LAPACK_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_c...
BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_cor...
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmp...
BLACS_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp...
./configure --enable-openmp
The following option may be added to FFLAGS* in "make.inc"
-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX...
Then type
Furthermore, the following should be added (not to be ove...
-I$(MKLROOT)/include/fftw
Then type
$ make pw
*** Yambo [#z6b6ec85]
According to the makefile
$ make yambo
The yambo, ypp, p2y commands may be installed in the YAMB...
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