第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#u62d5393]
Here how to compile Quantum-ESPRESSO 7.4.1 on ohtaka at I...
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 [#x49ef90c]
In the ${HOME}/QE/src directory, type
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.4.1/q-e...
** Configure and build [#o2a299c1]
*** QE [#u9c2b4d4]
In q-e-qe-7.4.1, execute the following
$ ./configure MPIF90=mpiifort --enable-openmp --with-sca...
(for a moment, HDF5 is explicitly disabled, as I had diff...
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
*** WEST [#pd69b016]
West code is now compatible with QE-7.4.1 (version 6.2.0)...
$ wget https://github.com/west-code-development/West/arc...
expand the archive, and rename ''West''.
Or type the following:
$ git clone -b 'v6.2.0' --single-branch --depth 1 https:...
Then go to the ''West'' directory and type the followings:
$ make conf PYT=python3.8 PYT_LDFLAGS="`python3.8-config...
$ make all
NOTE: use ''python3.8'', instead of python or python 3.
* Execution [#c6c1edb2]
When submitting the job, do NOT forget to load the module...
module load oneapi_compiler/2023.0.0
module load oneapi_mkl/2023.0.0
module load oneapi_mpi/2023.0.0
In addition, the following lines should be added, especi...
export FI_PROVIDER=psm3
ulimit -s unlimited
終了行:
* Installation [#u62d5393]
Here how to compile Quantum-ESPRESSO 7.4.1 on ohtaka at I...
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 [#x49ef90c]
In the ${HOME}/QE/src directory, type
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.4.1/q-e...
** Configure and build [#o2a299c1]
*** QE [#u9c2b4d4]
In q-e-qe-7.4.1, execute the following
$ ./configure MPIF90=mpiifort --enable-openmp --with-sca...
(for a moment, HDF5 is explicitly disabled, as I had diff...
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
*** WEST [#pd69b016]
West code is now compatible with QE-7.4.1 (version 6.2.0)...
$ wget https://github.com/west-code-development/West/arc...
expand the archive, and rename ''West''.
Or type the following:
$ git clone -b 'v6.2.0' --single-branch --depth 1 https:...
Then go to the ''West'' directory and type the followings:
$ make conf PYT=python3.8 PYT_LDFLAGS="`python3.8-config...
$ make all
NOTE: use ''python3.8'', instead of python or python 3.
* Execution [#c6c1edb2]
When submitting the job, do NOT forget to load the module...
module load oneapi_compiler/2023.0.0
module load oneapi_mkl/2023.0.0
module load oneapi_mpi/2023.0.0
In addition, the following lines should be added, especi...
export FI_PROVIDER=psm3
ulimit -s unlimited
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