第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#v7a7b5f0]
Let us suppose we are going to use Quantum-ESPRESSO 6.2.1...
Use Quantum-ESPRESSO 6.1, if you want to use the [[WEST>h...
#Contents
** Prep [#i3520938]
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Download [#q4b59cc9]
Download qe-6.2.1 from [[gitlab>https://gitlab.com/QEF/q-...
wget https://gitlab.com/QEF/q-e/-/archive/qe-6.2.1/q-e-q...
** Configuration [#k95e7c0e]
Expand the source code, e.g.,
$ gzip -dc q-e-qe-6.2.1.tar.gz | tar xf -
and get q-e-qe-6.2.1.
In the following this is renamed as
$ mv q-e-qe-6.2.1 qe-6.2.1
** Build [#t45856ab]
Usually, we execute
$ ./configure
and edit make.inc and set the appropriate options.
or execute the following:
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
This is valid for our PC cluster, but can be applicable t...
make pw
Ohter 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
To install [[West>http://www.west-code.org]], follow the ...
** Environmental setting [#p1f2c7dc]
To use tools included in QE, add the command search path ...
PATH=${PATH}:${HOME}/QE/src/qe-6.6/bin:${HOME}/QE/src/qe...
**Information for specific platforms [#wb50693b]
- [[Smith>QE_tutorial/install_smith]]@Morikawa group
- [[Sb100>QE_tutorial/install_sb100]]@Morikawa group
- [[SQUID>QE_tutorial/install_squid]]@Cybermedia Center, ...
- [[Laurel>QE_tutorial/install_laurel]]@IIMC, Kyoto Unive...
- [[Ohtaka>QE_tutorial/install_ohtaka]]@ISSP
- [[Mac>QE_tutorial/install_mac]]
終了行:
* Installation [#v7a7b5f0]
Let us suppose we are going to use Quantum-ESPRESSO 6.2.1...
Use Quantum-ESPRESSO 6.1, if you want to use the [[WEST>h...
#Contents
** Prep [#i3520938]
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Download [#q4b59cc9]
Download qe-6.2.1 from [[gitlab>https://gitlab.com/QEF/q-...
wget https://gitlab.com/QEF/q-e/-/archive/qe-6.2.1/q-e-q...
** Configuration [#k95e7c0e]
Expand the source code, e.g.,
$ gzip -dc q-e-qe-6.2.1.tar.gz | tar xf -
and get q-e-qe-6.2.1.
In the following this is renamed as
$ mv q-e-qe-6.2.1 qe-6.2.1
** Build [#t45856ab]
Usually, we execute
$ ./configure
and edit make.inc and set the appropriate options.
or execute the following:
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
This is valid for our PC cluster, but can be applicable t...
make pw
Ohter 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
To install [[West>http://www.west-code.org]], follow the ...
** Environmental setting [#p1f2c7dc]
To use tools included in QE, add the command search path ...
PATH=${PATH}:${HOME}/QE/src/qe-6.6/bin:${HOME}/QE/src/qe...
**Information for specific platforms [#wb50693b]
- [[Smith>QE_tutorial/install_smith]]@Morikawa group
- [[Sb100>QE_tutorial/install_sb100]]@Morikawa group
- [[SQUID>QE_tutorial/install_squid]]@Cybermedia Center, ...
- [[Laurel>QE_tutorial/install_laurel]]@IIMC, Kyoto Unive...
- [[Ohtaka>QE_tutorial/install_ohtaka]]@ISSP
- [[Mac>QE_tutorial/install_mac]]
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