第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#e0476069]
Here how to compile Quantum-ESPRESSO 7.0 on sb100@Morikaw...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
- intel/2021.2.0
- intelmpi/2021.2.0
To load the above modules, add the following in ${HOME}/....
module load intel/2021.2.0
module load intelmpi/2021.2.0
Make sure that old settings for intel compiler are delete...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#g9555f47]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-7.0' --depth 1 https://gitlab.com/QEF...
** Configure and build [#qa008092]
*** QE [#p09d09fe]
In the qe-7.0 directory, execute the following.
In the case FFTW3 is used:
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
or in the case DFTI is used:
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__DFTI -D__MPI -D...
If you want to use BEEF(-vdW) functional, you may add "-D...
MANUAL_DFLAGS = -Duse_beef
See "make.inc" as attached to this page.
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 [#e0476069]
Here how to compile Quantum-ESPRESSO 7.0 on sb100@Morikaw...
First of all, make sure that the modules are loaded prope...
In this tutorial, the following modules are used:
- intel/2021.2.0
- intelmpi/2021.2.0
To load the above modules, add the following in ${HOME}/....
module load intel/2021.2.0
module load intelmpi/2021.2.0
Make sure that old settings for intel compiler are delete...
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#g9555f47]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-7.0' --depth 1 https://gitlab.com/QEF...
** Configure and build [#qa008092]
*** QE [#p09d09fe]
In the qe-7.0 directory, execute the following.
In the case FFTW3 is used:
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -...
or in the case DFTI is used:
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__DFTI -D__MPI -D...
If you want to use BEEF(-vdW) functional, you may add "-D...
MANUAL_DFLAGS = -Duse_beef
See "make.inc" as attached to this page.
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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