Arkansas High Performace Computing Center [hpcwiki]

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

module load intel/19.0.5 impi/19.0.5 mkl/19.05
$ ./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

Using the AUSURF112 benchmark, running on trestles and razor:

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=2 mpirun -np  8 /scrfs/apps/espresso/espresso-6.5-intel-mkl-impi/bin/pw.x -npools 1 <ausurf.in

with results <csv> System, OMP, MPI, npools, walltime trestles, 1, 32, 1, xxx trestles, 1, 32, 2, xxx reazor, 1, 16, 1, xxx razor, 1, 16, 2, did not run razor, 2, 8, 1, xx </csv?