- 追加された行はこの色です。
- 削除された行はこの色です。
* Installation [#qf18f27e]
Here how to compile Quantum-ESPRESSO 6.6 on ohtaka at ISSP, the University of Tokyo.
First of all, make sure that the modules are loaded properly.
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 be executed:
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 because on AMD nodes, the code build using ifort 2020 can crash when thousands of cores are used.
Let us first make directories for source codes, pseudopotentials, and calculations for Quantum-ESPRESSO in the home directory, for e.g.
$ 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/q-e.git qe-6.1
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-qe-6.1.tar.bz2
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 -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' IFLAGS='-I$(TOPDIR)/include -I../include/ -I/opt/intel/mkl/include -I${MKLROOT}/include/fftw' ./configure --enable-openmp
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