===qe/quantum espresso===

With version 6.5 from github,building on trestles to use the oldest environment for xHOST:

<code>
module load intel/19.0.5 impi/19.0.5 mkl/19.0.5
$ ./install/configure  \
MPIF90=mpiifort F90=ifort F77=ifort FC=ifort CC=icc  \
SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"  \
LAPACK_LIBS="-lmkl_lapack95_lp64 -lmkl_blas95_lp64"  \
BLAS_LIBS="-lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core" \
FFT_LIBS="-L${MKL_ROOT}/interfaces/fftw3xf -lfftw3xf_intel"  \
FCFLAGS="-O3 -xHOST -axsse4.2,AVX,CORE-AVX512 -assume byterecl" \
CCFLAGS="-O3 -xHOST -axsse4.2,AVX,CORE-AVX512 -assume bytrerecl \
-D__INTEL -D__GNUC__ -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK"  \
--with-hdf5=/share/apps/hdf5/1.10.5/intel/impi  \
--with-scalapack=intel --enable-openmp --enable-parallel \
--prefix=/share/apps/espresso/espresso-6.5-intel-impi-mkl
make pw
make all
</code>
Using the AUSURF112 benchmark, running on single nodes of trestles and razor, and last a comparison run with qe 6.1:
<code>
OMP_NUM_THREADS=1 mpirun -np 32 /scrfs/apps/espresso/espresso-6.5-intel-mkl-impi/bin/pw.x -npools 1 <ausurf.in
OMP_NUM_THREADS=1 mpirun -np 32 /scrfs/apps/espresso/espresso-6.5-intel-mkl-impi/bin/pw.x -npools 2 <ausurf.in
OMP_NUM_THREADS=1 mpirun -np 16 /scrfs/apps/espresso/espresso-6.5-intel-mkl-impi/bin/pw.x -npools 1 <ausurf.in
OMP_NUM_THREADS=1 mpirun -np 16 /scrfs/apps/espresso/espresso-6.5-intel-mkl-impi/bin/pw.x -npools 2 <ausurf.in
OMP_NUM_THREADS=2 mpirun -np  8 /scrfs/apps/espresso/espresso-6.5-intel-mkl-impi/bin/pw.x -npools 1 <ausurf.in
mpirun -np 16 /share/apps/espresso/qe-6.1-intel-mkl-impi/bin/pw.x -npools 1 <ausurf.in
</code>
with results showing 6.5 much improved over 6.1.
<csv>
Run,System, OMP, MPI, npools, walltime
1,trestles, 1, 32, 1, 867
2,trestles, 1, 32, 2, 837
3,razor, 1, 16, 1, 690
4,razor, 1, 16, 2, did not run
5,razor, 2, 8, 1, 1073
6,razor qe 6.1,1,16,1,1612
</csv>