第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#dc488e5c]
Here how to compile Quantum-ESPRESSO 6.3 on "sekirei" (sy...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#jba73741]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.3' --single-branch --depth 1 https:...
** Configure and build [#u6682626]
Execute the following
$ ./configure -enable-openmp=yes --with-elpa \
BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_cor...
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmp...
-lmkl_intel_thread -lmkl_core -liomp5 -l...
FFT_LIBS='-I ${MKLROOT}/include/fftw -lmkl_intel_lp64 \
-lmkl_intel_thread -lmkl_core -liomp5 -lpthrea...
IFLAGS='-I../include -I ${MKLROOT}/include/fftw/'
and
$ sed -i 's/\-D__FFTW/\-D__FFTW3/g' make.inc
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
終了行:
* Installation [#dc488e5c]
Here how to compile Quantum-ESPRESSO 6.3 on "sekirei" (sy...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#jba73741]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.3' --single-branch --depth 1 https:...
** Configure and build [#u6682626]
Execute the following
$ ./configure -enable-openmp=yes --with-elpa \
BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_cor...
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmp...
-lmkl_intel_thread -lmkl_core -liomp5 -l...
FFT_LIBS='-I ${MKLROOT}/include/fftw -lmkl_intel_lp64 \
-lmkl_intel_thread -lmkl_core -liomp5 -lpthrea...
IFLAGS='-I../include -I ${MKLROOT}/include/fftw/'
and
$ sed -i 's/\-D__FFTW/\-D__FFTW3/g' make.inc
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
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