[CP2K:10266] Re: ELPA speed-up with Intel-compiled code

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 3 16:24:28 UTC 2018


how much time is used for Diagonalization in these runs?
I would guess it is a rather small fraction. We developed the OT
method especially to avoid diagonalization as much as possible.
If this is in fact the case, no speedup can be expected by using

best regards

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: Jerry Tanoury 
Sent by: cp... at googlegroups.com
Date: 05/03/2018 06:15PM
Subject: [CP2K:10266] Re: ELPA speed-up with Intel-compiled code

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,

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,

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[attachment "CP2K_Test.inp" removed by Jürg Hutter/at/UZH]
[attachment "CP2K_Test1-ELPA.inp" removed by Jürg Hutter/at/UZH]
[attachment "CP2K_Test1-ELPA.output" removed by Jürg Hutter/at/UZH]

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