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qe [2020/03/06 22:34] – rootqe [2025/10/15 19:51] (current) – external edit 127.0.0.1
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 <code> <code>
-module load intel/19.0.5 impi/19.0.5 mkl/19.05+module load intel/19.0.5 impi/19.0.5 mkl/19.0.5
 $ ./install/configure  \ $ ./install/configure  \
 MPIF90=mpiifort F90=ifort F77=ifort FC=ifort CC=icc  \ MPIF90=mpiifort F90=ifort F77=ifort FC=ifort CC=icc  \
Line 12: Line 12:
 FFT_LIBS="-L${MKL_ROOT}/interfaces/fftw3xf -lfftw3xf_intel"  \ FFT_LIBS="-L${MKL_ROOT}/interfaces/fftw3xf -lfftw3xf_intel"  \
 FCFLAGS="-O3 -xHOST -axsse4.2,AVX,CORE-AVX512 -assume byterecl" \ 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"  \+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-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+--with-scalapack=intel --enable-openmp --enable-parallel \ 
 +--prefix=/share/apps/espresso/espresso-6.5-intel-impi-mkl
 make pw make pw
 make all make all
 </code> </code>
-Using the AUSURF112 benchmark, running on trestles and razor:+Using the AUSURF112 benchmark, running on single nodes of trestles and razor, and last a comparison run with qe 6.1:
 <code> <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 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 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 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 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> </code>
-with results+with results showing 6.5 much improved over 6.1.
 <csv> <csv>
-System, OMP, MPI, npools, walltime +Run,System, OMP, MPI, npools, walltime 
-trestles, 1, 32, 1, xxx +1,trestles, 1, 32, 1, 867 
-trestles, 1, 32, 2, xxx +2,trestles, 1, 32, 2, 837 
-reazor, 1, 16, 1, xxx +3,razor, 1, 16, 1, 690 
-razor, 1, 16, 2, did not run +4,razor, 1, 16, 2, did not run 
-razor, 2, 8, 1, xx +5,razor, 2, 8, 1, 1073 
-</csv?+6,razor qe 6.1,1,16,1,1612 
 +</csv> 
  
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