第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#g1a64ede]
Here how to build Quantum-ESPRESSO 7.3.1 on SQUID at Cybe...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
BaseCPU/2023
To load the above modules, type the following and/or add ...
module load BaseCPU/2024
module load BasePy/2024
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#a6527c84]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-7.3.1' --depth 1 https://gitlab.com/Q...
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.3.1/q-e...
and untar
$ gzip -dc q-e-qe-7.3.1.tar.gz | tar xf
$ ln -s q-e-qe-7.3.1 qe-7.3.1
** Configure and build [#lfa62681]
*** QE [#dd48b21e]
In qe-7.3.1, execute the following
$ ./configure MPIF90=mpiifort --enable-openmp --with-sca...
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
終了行:
* Installation [#g1a64ede]
Here how to build Quantum-ESPRESSO 7.3.1 on SQUID at Cybe...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
BaseCPU/2023
To load the above modules, type the following and/or add ...
module load BaseCPU/2024
module load BasePy/2024
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#a6527c84]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-7.3.1' --depth 1 https://gitlab.com/Q...
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.3.1/q-e...
and untar
$ gzip -dc q-e-qe-7.3.1.tar.gz | tar xf
$ ln -s q-e-qe-7.3.1 qe-7.3.1
** Configure and build [#lfa62681]
*** QE [#dd48b21e]
In qe-7.3.1, execute the following
$ ./configure MPIF90=mpiifort --enable-openmp --with-sca...
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
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