第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#t6438d82]
Here how to compile Quantum-ESPRESSO 6.8 on ohtaka at ISS...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel_mkl/2020.4.304
Here I assume that the following compilers are used:
intel_compiler/2020.4.304
intel_mpi/2020.4.304
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#l33bf03c]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.8' --depth 1 https://gitlab.com/QEF...
If "qe-6.8" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.8/q-e-q...
and untar
$ tar jxf q-e-qe-6.8.tar.bz2
$ mv q-e-qe-6.8 qe-6.8
** Configure and build [#rb4b9fac]
*** QE [#me534f02]
In qe-6.8, 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 [#t6438d82]
Here how to compile Quantum-ESPRESSO 6.8 on ohtaka at ISS...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
intel_mkl/2020.4.304
Here I assume that the following compilers are used:
intel_compiler/2020.4.304
intel_mpi/2020.4.304
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#l33bf03c]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.8' --depth 1 https://gitlab.com/QEF...
If "qe-6.8" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.8/q-e-q...
and untar
$ tar jxf q-e-qe-6.8.tar.bz2
$ mv q-e-qe-6.8 qe-6.8
** Configure and build [#rb4b9fac]
*** QE [#me534f02]
In qe-6.8, 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: