ELPA speed-up with Intel-compiled code

Jerry Tanoury jerryt... at gmail.com
Wed May 2 18:57:12 UTC 2018


Dear forum,
I am running CP2K version 5.1 compiled with Intel 2017 update 5 compilers 
and corresponding MKL libs.  The arch file is attached.  Everything runs as 
expected.  I then build ELPA-2016.05.004 as shown below and built an 
ELPA-enable cp2k version according to the attached arch file:

 ../configure 
--prefix=/cluster/home/tanoury/CP2K/intelbuilt_packages/2017u5/elpa-2016.05.004 
FC=mpiifort FCFLAGS=-O2 -xHost CC=mpiicc CFLAGS=-O2 -xHost 
--enable-option-checking=fatal --enable-static=yes --enable-avx2=no 
--enable-avx=no 
SCALAPACK_LDFLAGS=-L/cluster/home/tanoury/intel/2017u5/compilers_and_libraries_2017.5.239/linux/mkl/lib/intel64 
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 
-lmkl_blacs_intelmpi_lp64 -lpthread 
-Wl,-rpath,/cluster/home/tanoury/intel/2017u5/compilers_and_libraries_2017.5.239/linux/mkl/lib/intel64 
SCALAPACK_FCFLAGS=-L/cluster/home/tanoury/intel/2017u5/compilers_and_libraries_2017.5.239/linux/mkl/lib/intel64 
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 
-lmkl_blacs_intelmpi_lp64 -lpthread 
-I/cluster/home/tanoury/intel/2017u5/compilers_and_libraries_2017.5.239/linux/mkl/include/intel64/lp64

When doing a speed test on 80 cores, I saw no speed-up from ELPA.  Is this 
unexpected?  Did I build ELPA correctly?  Perhaps I need to run on 100's of 
cores.

Thank you for the help,
Jerry

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