第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#ub93e0e3]
Here how to compile Quantum-ESPRESSO 7.2 on smith@Morikaw...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel/2020.2.254
intelmpi/2020.2.254
python/3.8
To load the above modules, add the following in ${HOME}/....
module load intel/2020.2.254
module load intelmpi/2020.2.254
module load python/3.8
Make sure that old settings for intel compiler are delete...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#i1cbc430]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-7.2' --depth 1 https://gitlab.com/QEF...
** Configure and build [#u6a07a47]
*** QE [#f5630e91]
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 [#ub93e0e3]
Here how to compile Quantum-ESPRESSO 7.2 on smith@Morikaw...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel/2020.2.254
intelmpi/2020.2.254
python/3.8
To load the above modules, add the following in ${HOME}/....
module load intel/2020.2.254
module load intelmpi/2020.2.254
module load python/3.8
Make sure that old settings for intel compiler are delete...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#i1cbc430]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-7.2' --depth 1 https://gitlab.com/QEF...
** Configure and build [#u6a07a47]
*** QE [#f5630e91]
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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