Compilation of Quantum espresso v6.7 - PW
Compilation of OpenMPI
export PATH=/opt/intel/compilers_and_libraries_2019.5.281/linux/bin/intel64:$PATH export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2019.5.281/linux/compiler/lib/intel64_lin:/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/lib/intel64
I am using SGE, so
% ./configure --enable-static --prefix=some_openmpi_directory --enable-mpi-compatibility --with-sge
After make && make install, setting PATH
export PATH=some_openmpi_directory/bin:$PATH
Compilation of QE-PW
% ./configure FFT_LIBS="/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/interfaces/fftw3xf/libfftw3xf_intel.a" LIBDIRS="/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/lib/intel64"
Modify make.inc as follows:
SCALAPACK_LIBS = -L/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/include -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/include/fftw
DFLAGS = -D__MPI -D__SCALAPACK -D__FFTW
Then
% make -j8 pw
For my purpose, I don't run make install. A symbolic link of pw.x is found in ./bin/ dir.
Run test:
% cd PW/examples/example01 % ./run_example
Usage:
% mpirun pw.x -i some_input.in > some_output.out
Compilation of QE-PHonon
After the compilation of QE-PW,
% make -j8 ph
Run test:
% cd PHonon/examples/example01 % ./run_example
Usage:
% mpirun ph.x -in some_input.in > some_output.out
