ELPA speed-up with Intel-compiled code

Alfio Lazzaro alfio.... at gmail.com
Thu May 3 08:59:11 UTC 2018

Dear Jerry,
It is very hard to judge the performance without knowing which test you are 
running... could you attach the outputs (w/ and w/o ELPA) of CP2K and the 
input file that you are testing?


Il giorno mercoledì 2 maggio 2018 20:57:12 UTC+2, Jerry Tanoury ha scritto:
> 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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