第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#qf18f27e]
Here how to compile Quantum-ESPRESSO 6.1 on ohtaka at ISS...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel_mpi/2019.5.281
intel_compiler/2019.5.281
intel_mkl/2019.5.281
To load the above modules, the following commands should ...
module purge
module load intel_mpi/2019.5.281
module load intel_compiler/2019.5.281
module load intel_mkl/2019.5.281
The reason why the old compiler and libraries are used is...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#kfaef7e0]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.1' --depth 1 https://gitlab.com/QEF...
If "qe-6.6" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.1/q-e-q...
and untar
$ tar jxf q-e-qe-6.1.tar.bz2
$ mv q-e-qe-6.1 qe-6.1
** Configure and build [#ya82dde5]
*** QE [#m45f5fad]
In qe-6.1, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
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 [#qf18f27e]
Here how to compile Quantum-ESPRESSO 6.1 on ohtaka at ISS...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel_mpi/2019.5.281
intel_compiler/2019.5.281
intel_mkl/2019.5.281
To load the above modules, the following commands should ...
module purge
module load intel_mpi/2019.5.281
module load intel_compiler/2019.5.281
module load intel_mkl/2019.5.281
The reason why the old compiler and libraries are used is...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#kfaef7e0]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.1' --depth 1 https://gitlab.com/QEF...
If "qe-6.6" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.1/q-e-q...
and untar
$ tar jxf q-e-qe-6.1.tar.bz2
$ mv q-e-qe-6.1 qe-6.1
** Configure and build [#ya82dde5]
*** QE [#m45f5fad]
In qe-6.1, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
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
ページ名: