第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#u2c3a498]
Here how to build Quantum-ESPRESSO 7.2 on SQUID at Cyberm...
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/2023
module load BasePy/2023
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#s979f9e8]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-7.2' --depth 1 https://gitlab.com/QEF...
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-q...
and untar
$ gzip -dc q-e-qe-7.2.tar.gz | tar xf
$ ln -s q-e-qe-7.2 qe-7.2
** Configure and build [#mfb3b90d]
*** QE [#m621a93d]
In qe-7.2, 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 [#u2c3a498]
Here how to build Quantum-ESPRESSO 7.2 on SQUID at Cyberm...
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/2023
module load BasePy/2023
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#s979f9e8]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-7.2' --depth 1 https://gitlab.com/QEF...
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-q...
and untar
$ gzip -dc q-e-qe-7.2.tar.gz | tar xf
$ ln -s q-e-qe-7.2 qe-7.2
** Configure and build [#mfb3b90d]
*** QE [#m621a93d]
In qe-7.2, 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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