第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*Installation [#xd4a725a]
#Contents
** PIMD + Quantum-ESPRESSO [#v148a95d]
Here how to compile [[PIMD>https://ccse.jaea.go.jp/softwa...
To use with PIMD, we are forced to use QE 6.2.1.
See also [[the link page>https://qiita.com/cometscome_phy...
Let us suppose the source code is located at
~/PIMD/src
In the home directory make the directory and change direc...
$ mkdir -p PIMD/src/pimd-2.3.0
$ cd PIMD/src/pimd-2.3.0
Then download the source code by typing
$ wget https://ccse.jaea.go.jp/software/PIMD/download/pi...
unntar it
$ tar xvf pimd.2.3.0.tar
and create a directory to compile the program
$ mkdir compile
All the source files are copied from the source directory...
$ cd compile
and
$ cp ../source/* .
In the compile directory, modify "makeifle" as follows:
- Compiler
FCMP = mpif90
- Compiler options
OPTS = -O3 -g -traceback \
OPTS = -warn all -g -traceback -O3 -xCORE-AVX2 \
-I ${MKLROOT}/include/fftw -w
- Compiler options for QE (should be consistent with QE, ...
LIBQE = -L../lib/qe/q-e-qe-6.2.1/qelib -lqe
LIBMKL = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -...
Then generate modules necessary to compile the patched ve...
$ make common_variables.o
Then go to the library directro
$ cd ../lib/qe
and download the QE source code:
$ wget https://github.com/QEF/q-e/archive/qe-6.2.1.zip
Unzip and apply the patch modified personally by myself (...
$ unzip qe-6.2.1.zip
$ patch -p0 < qe-6.2.1_to_pimdlib_new.patch
Then buld QE (actually library, not pw.x) as follows:
- Configuration~
Execute the following
./configure -enable-openmp=yes --with-elpa BLAS_LIBS='-l...
and replace
-D__FFTW
with
-D__FFTW3
in make.inc.
- Build
$ make pw
-Finally we build PIMD by simply executing the followings:
$ cd ../../../compile
$ make
終了行:
*Installation [#xd4a725a]
#Contents
** PIMD + Quantum-ESPRESSO [#v148a95d]
Here how to compile [[PIMD>https://ccse.jaea.go.jp/softwa...
To use with PIMD, we are forced to use QE 6.2.1.
See also [[the link page>https://qiita.com/cometscome_phy...
Let us suppose the source code is located at
~/PIMD/src
In the home directory make the directory and change direc...
$ mkdir -p PIMD/src/pimd-2.3.0
$ cd PIMD/src/pimd-2.3.0
Then download the source code by typing
$ wget https://ccse.jaea.go.jp/software/PIMD/download/pi...
unntar it
$ tar xvf pimd.2.3.0.tar
and create a directory to compile the program
$ mkdir compile
All the source files are copied from the source directory...
$ cd compile
and
$ cp ../source/* .
In the compile directory, modify "makeifle" as follows:
- Compiler
FCMP = mpif90
- Compiler options
OPTS = -O3 -g -traceback \
OPTS = -warn all -g -traceback -O3 -xCORE-AVX2 \
-I ${MKLROOT}/include/fftw -w
- Compiler options for QE (should be consistent with QE, ...
LIBQE = -L../lib/qe/q-e-qe-6.2.1/qelib -lqe
LIBMKL = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 \
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -...
Then generate modules necessary to compile the patched ve...
$ make common_variables.o
Then go to the library directro
$ cd ../lib/qe
and download the QE source code:
$ wget https://github.com/QEF/q-e/archive/qe-6.2.1.zip
Unzip and apply the patch modified personally by myself (...
$ unzip qe-6.2.1.zip
$ patch -p0 < qe-6.2.1_to_pimdlib_new.patch
Then buld QE (actually library, not pw.x) as follows:
- Configuration~
Execute the following
./configure -enable-openmp=yes --with-elpa BLAS_LIBS='-l...
and replace
-D__FFTW
with
-D__FFTW3
in make.inc.
- Build
$ make pw
-Finally we build PIMD by simply executing the followings:
$ cd ../../../compile
$ make
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