Differences

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

--- qe [2020/03/06 22:23] – root
+++ qe [2025/10/15 19:51] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
 ===qe/quantum espresso===
-With version 6.5 from github:
+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
+,trestles, 1, 32, 1, 867
+,trestles, 1, 32, 2, 837
+,razor, 1, 16, 1, 690
+,razor, 1, 16, 2, did not run
+,razor, 2, 8, 1, 1073
+,razor qe 6.1,1,16,1,1612
+</csv>
-module load intel/19.0.5 impi/19.0.5 mkl/19.05