ELPA speed-up with Intel-compiled code

[Jerry Tanoury]

Dear Alfio,
My apologies for not attaching these at the beginning.  The input and 
output files are now attached.  Please note that the file names (coordinate 
files, etc.) have been changed in the input and output files for 
proprietary reasons.  Also, the ELPA run was killed rather soon after it 
began because no speed-up was observed.

Best regards,
Jerry

On Wednesday, May 2, 2018 at 2:57:12 PM UTC-4, Jerry Tanoury wrote:
>
> 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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