参考 https://portal.pawsey.org.au/docs/Supercomputers/Magnus/Quantum_Espresso

module swap PrgEnv-cray PrgEnv-intel

 export CC=cc; export FC=ftn; export F77=ftn; ./configure --enable-parallel --enable-openmp --prefix=`pwd`

For implicit threading mode, a prerequisite is to have an FFTW3 threaded library installed (libfftw3_omp). If it is notpresent, then FFTW3 has to be reconfigured and rebuilt with threading support, before Quantum ESPRESSO is configured.Implicit threading mode can be enabled by defining -D__FFTW3 (instead of -D__FFTW) and -D__FFTW3_OMP_IMPL macroparameters in DFLAGS variable inside of the make.sys file. In addition, it is necessary to specify the path to the FFTW3 library Enabling FFTE library and FFTW3 threading in Quantum ESPRESSO5within FFT_FLAGS variable (-L/path/to/fftw3), as well as FFTW3 libraries to be linked with, in the same line (-lfftw3_omp and -lfftw3). Explicit mode can be enabled in a similar way, only adding-D__FFTW3_OMP_EXPL macro parameter instead of the one for implicit mode, and linking with just the serial FFTW3 library,instead of also linking with the threaded one

note:

You should always use the option disk_io=low. With this option the wave functions are only written at the end of the job rather than after every intermediate step. This will substantially reduce the load on the disk systems and make your job run faster.

Also it is not allowed to run the the phonon part of Quantum ESPRESSO (i.e. ph.x) on Beskow. This is because the phonon part does not seem to have the equivalent of disk_io=low and therefore creates more IO than the shared Lustre system can handle.

LANL_woodchuck

module list

1) mkl/11.4.1   2) intel/15.0.5   3) intel-mpi/5.1.3

setenv CC cc

setenv F77 mpif90

setenv FC mpif90

./configure --enable-parallel --enable-openmp