第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#q52df10e]
Here how to compile Quantum-ESPRESSO 6.3 on smith@Morikaw...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#s453f2fb]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.3' --depth 1 https://gitlab.com/QEF...
If "qe-6.3" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-q...
and untar
$ tar jxf q-e-qe-6.3.tar.bz2
$ mv q-e-qe-6.3 qe-6.3
** Configure and build [#j9c70ca9]
In qe-6.3, 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...
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
To install the latest version of the yambo, I did the fol...
Download the yambo tarball in the top directory of QE as
$ wget https://github.com/yambo-code/yambo/archive/4.4.0...
and expand it
$ tar zxvf 4.4.0.tar.gz
then make a symbolic link as
$ ln -s yambo-4.4.0 YAMBO
and type
$ make yambo
終了行:
* Installation [#q52df10e]
Here how to compile Quantum-ESPRESSO 6.3 on smith@Morikaw...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#s453f2fb]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.3' --depth 1 https://gitlab.com/QEF...
If "qe-6.3" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-q...
and untar
$ tar jxf q-e-qe-6.3.tar.bz2
$ mv q-e-qe-6.3 qe-6.3
** Configure and build [#j9c70ca9]
In qe-6.3, 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...
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
To install the latest version of the yambo, I did the fol...
Download the yambo tarball in the top directory of QE as
$ wget https://github.com/yambo-code/yambo/archive/4.4.0...
and expand it
$ tar zxvf 4.4.0.tar.gz
then make a symbolic link as
$ ln -s yambo-4.4.0 YAMBO
and type
$ make yambo
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