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qe [2020/03/04 17:33]
root created 		qe [2020/03/06 23:22] (current)
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 ===qe/quantum espresso=== ===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>
  
  
qe.1583343197.txt.gz ยท Last modified: 2020/03/04 17:33 by root

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