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• QE_tutorial/install_smith_new_6.7 へ行く。
  • 1 (2021-06-29 (火) 15:27:27)
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* Installation [#l84b4483]
Here how to compile Quantum-ESPRESSO 6.6 on smith@Morikawa Group, Osaka University.
Here how to build Quantum-ESPRESSO 6.7 on SQUID at Cybermedia Center, Osaka University.

First of all, make sure that the modules are loaded properly.
In this tutorial, the following modules are used:

 intel/2020.2.254
 intelmpi/2020.2.254
 python/3.8
 module load BaseCPU/2021

To load the above modules, add the following in ${HOME}/.bashrc:
 module load intel/2020.2.254
 module load intelmpi/2020.2.254
 module load python/3.8
Make sure that old settings for intel compiler are deleted/commented out.
  module load BaseCPU/2021

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 [#n8ea0fe9]
In the ${HOME}/QE/src directory, type
 $ git clone -b 'qe-6.7MaX-Release' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.7
If "qe-6.7" is not specified, "q-e" is generated.
One can also do 
 $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.7Max-Release/q-e-qe-6.7MaX-Release.tar.bz2
and untar 
 $ tar jxf q-e-qe-6.7MaX-Release.tar.bz2
 $ ln q-e-qe-6.7MaX-Release qe-6.7
** Configure and build [#nbd82b2e]
*** QE [#t9da9e91]
In qe-6.7, execute the following
 $ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp
The following option may be added to FFLAGS* in "make.inc"
 -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX
Then type
Furthermore, the following should be added (not to be overwritten) to IFLAGS in "make.inc"
In addition, the following should be added (not to be overwritten) to IFLAGS in "make.inc"
 -I$(MKLROOT)/include/fftw
If you want to use BEEF(-vdW) functional, add "-Duse_beef" to the CPP option in "make.inc as
 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