User Tools

Site Tools


qe

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
qe [2020/03/06 22:33]
root
qe [2020/03/06 23:22] (current)
root
Line 4: Line 4:
  
 <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 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
  
qe.1583534031.txt.gz · Last modified: 2020/03/06 22:33 by root