Installation †Here how to compile Quantum-ESPRESSO 6.6 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: intel/2020.2.254 intelmpi/2020.2.254 python/3.8 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. 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 †In the ${HOME}/QE/src directory, type $ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.6 If "qe-6.6" is not specified, "q-e" is generated. One can also do $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2 and untar $ tar jxf q-e-qe-6.6.tar.bz2 $ mv q-e-qe-6.6 qe-6.6 Configure and build †QE †In qe-6.6, execute the following $ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp The following option may be added to FFLAGS* in "make.inc" -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX Furthermore, the following should be added (not to be overwritten) to IFLAGS in "make.inc" -I$(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 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 Yambo †According to the makefile $ make yambo to build yambo, but it failed (see an alternative way (experimental)).
Alternatively, I build yambo as follows: $ wget https://github.com/yambo-code/yambo/archive/4.5.2.tar.gz and untar $ tar zxvf 4.5.2.tar.gz Go to the yambo directory $ cd yambo-4.5.2 and configure: (without scalapack) PFC="mpiifort" \ FC="ifort" \ F77="ifort" \ ./configure \ --enable-mpi \ --enable-open-mp \ --enable-dp \ --with-lapack-libs="-mkl=parallel" \ --with-blas-libs="-mkl=parallel" \ --with-fft-libs="-mkl=parallel" \ --with-iotk-path="/home/ikutaro/QE/src/qe-6.6/iotk" \ (with scalapack) $ PFC="mpiifort" \ FC="ifort" \ F77="ifort" \ ./configure \ --enable-mpi \ --enable-open-mp \ --enable-dp \ --with-iotk-path="${HOME}/QE/src/qe-6.6/iotk" \ --with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \ --with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \ --with-fft-includedir="-I${MKLROOT}/include/fftw" \ --with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \ --with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" \ --with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" NOTE that even though libxc is specified explicitly, the internal ones are built (I hope to figure out why in near future). $ make yambo ypp p2y and the executables can be found in the bin/ directory. |