Compilation of Quantum espresso v7.3.1 - PW and PH
- oneapi/mpi/2021.8.0 was used.
Compilation of QE-PW
% source /opt/intel/oneapi/setvars.sh raries_2019.5.281/linux/mkl/lib/intel64"
Modify make.inc
as follows:
MKL_ROOT = /opt/intel/oneapi/mkl/2023.0.0 SCALAPACK_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmpi IFLAGS = -I. -I$(TOPDIR)/include -I/opt/intel/oneapi/mkl/2023.0.0/include -I$(MKL_ROOT)/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