第一原理分子動力学プログラム STATE Senri Wiki

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* Installation [#l84b4483]
Here how to build Quantum-ESPRESSO 6.7 on SQUID at Cybermedia Center, Osaka University.
Here how to compile Quantum-ESPRESSO 6.7 on smith@Morikawa Group, Osaka University.

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

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

To load the above modules, add the following in ${HOME}/.bashrc:
  module load BaseCPU/2021
 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.

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${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' IFLAGS='-I$(TOPDIR)/include -I../include -I ${MKLROOT}/include/fftw/' ./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
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