第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#d6729d89]
Here how to compile Quantum-ESPRESSO 6.1.0 on smith@Morik...
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 [#p1d66cbf]
*** QE [#y59933f7]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.1.0' --depth 1 https://gitlab.com/Q...
or
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.1.0/q-e...
In the latter case, the resulting directory name will be ...
*** ACFDT [#s130fa6a]
In the qe-6.1.0 or q-e-qe-6.1.0, type
$ git clone https://gitlab.com/QEF/qe-acfdt.git ACFDT
Then revert it to the commit, which is aligned to qe-6.1....
$ git checkout dba1356ff3922a49b8c0ba607c9056b0fb9433b4
Go to the ACFDT/qe_file directory and type
$install-qehacks.sh
to replace some files necessary for the ACFDT code.
** Configure and build [#w584f029]
In qe-6.1.0, execute the following
$ ./configure MPIF90=mpiifort --enable-openmp --with-sca...
Then type
$ make acfdt
終了行:
* Installation [#d6729d89]
Here how to compile Quantum-ESPRESSO 6.1.0 on smith@Morik...
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 [#p1d66cbf]
*** QE [#y59933f7]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.1.0' --depth 1 https://gitlab.com/Q...
or
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.1.0/q-e...
In the latter case, the resulting directory name will be ...
*** ACFDT [#s130fa6a]
In the qe-6.1.0 or q-e-qe-6.1.0, type
$ git clone https://gitlab.com/QEF/qe-acfdt.git ACFDT
Then revert it to the commit, which is aligned to qe-6.1....
$ git checkout dba1356ff3922a49b8c0ba607c9056b0fb9433b4
Go to the ACFDT/qe_file directory and type
$install-qehacks.sh
to replace some files necessary for the ACFDT code.
** Configure and build [#w584f029]
In qe-6.1.0, execute the following
$ ./configure MPIF90=mpiifort --enable-openmp --with-sca...
Then type
$ make acfdt
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