第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#lb49dad0]
Here how to compile Quantum-ESPRESSO 7.2 on sb100@Morikaw...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
- intel/2021.2.0
- intelmpi/2021.2.0
To load the above modules, add the following in ${HOME}/....
module load intel/2021.2.0
module load intelmpi/2021.2.0
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#o5d215d3]
n the ${HOME}/QE/src directory, type
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-q...
and untar the archive as
$ tar jxf q-e-qe-7.2.tar.bz2
** Configure and build [#qc27ec56]
In q-e-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 [#lb49dad0]
Here how to compile Quantum-ESPRESSO 7.2 on sb100@Morikaw...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
- intel/2021.2.0
- intelmpi/2021.2.0
To load the above modules, add the following in ${HOME}/....
module load intel/2021.2.0
module load intelmpi/2021.2.0
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#o5d215d3]
n the ${HOME}/QE/src directory, type
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-q...
and untar the archive as
$ tar jxf q-e-qe-7.2.tar.bz2
** Configure and build [#qc27ec56]
In q-e-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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