第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#q17e9c6a]
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 [#oeafd8f5]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.7MaX-Release' --depth 1 https://git...
** Configure and build [#db2ed58a]
*** QE [#q8a172fc]
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 [#q17e9c6a]
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 [#oeafd8f5]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.7MaX-Release' --depth 1 https://git...
** Configure and build [#db2ed58a]
*** QE [#q8a172fc]
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
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