第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#jfa12164]
Here how to compile ESM-RISM enabled Quantum-ESPRESSO 6.7...
First of all, make sure that the modules are loaded prope...
In this tutorial, we are going to use the following modul...
1) oneapi_compiler/2023.0.0 2) oneapi_mkl/2023.0.0 ...
To do this we need to execute
module load oneapi_compiler/2023.0.0
module load oneapi_mkl/2023.0.0
module load oneapi_mpi/2023.0.0
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#y8f5848c]
In the ${HOME}/QE/src directory, type
$ git clone -b rism_expand_oneside --depth 1 https://git...
If "qe-6.7_rism" is not specified, "q-e" may be generated.
** Configure and build [#s6403d64]
*** QE [#a4867fa6]
In qe-6.7_rism, 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 [#jfa12164]
Here how to compile ESM-RISM enabled Quantum-ESPRESSO 6.7...
First of all, make sure that the modules are loaded prope...
In this tutorial, we are going to use the following modul...
1) oneapi_compiler/2023.0.0 2) oneapi_mkl/2023.0.0 ...
To do this we need to execute
module load oneapi_compiler/2023.0.0
module load oneapi_mkl/2023.0.0
module load oneapi_mpi/2023.0.0
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#y8f5848c]
In the ${HOME}/QE/src directory, type
$ git clone -b rism_expand_oneside --depth 1 https://git...
If "qe-6.7_rism" is not specified, "q-e" may be generated.
** Configure and build [#s6403d64]
*** QE [#a4867fa6]
In qe-6.7_rism, 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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