[Wien] Benchmark-Compilation options

Clazo Clazo clazo36 at web.de
Thu Jun 15 02:04:09 CEST 2006 

Hi Emilio,

Thank you for your confirmation. I have tried really hard to reproduce the 122 sec posted in the Wien2K benchmark page, unfortunately without success.

I get exactly the same as you. After x lapw1 -c in the test_case:

TIME HAMILT (CPU)  =   133.6, HNS =   222.4, DIAG =  1331.3
       NUMBER OF K-POINTS:           1
   ===> TOTAL CPU       TIME:   1710.1 (INIT =     21.3 + K-POINTS =   1688.8)
   > SUM OF WALL CLOCK TIMES:    167.4 (INIT =      2.2 + K-POINTS =    165.2)
      Maximum WALL clock time:    167.726181983948     
      Maximum CPU time:           1710.76000000000 

Interestingly, I get the same with and without GOTO libraries. Here are my compilation options corresponding to the times listed above:

     O   Compiler options:        -O3 -tpp2 -ftz -ip -fno-alias -cm -w -FR -DALTIX -DINTEL_VML
     L   Linker Flags:            -L../SRC_lib -Vaxlib -L/opt/intel/mkl/8.0.2/lib/64
     P   Preprocessor flags       '-DParallel'
     R   R_LIB (LAPACK+BLAS):     -lmkl_lapack64 -lmkl -lvml

An here are the times of Martin Hilgeman on a similar machine (as posted in a recent email):


       TIME HAMILT (CPU)  =    11.2, HNS =    15.8, DIAG =    94.0
   ===> TOTAL CPU       TIME:    123.2 (INIT =      2.1 + K-POINTS =
121.1)
   > SUM OF WALL CLOCK TIMES:    123.6 (INIT =      2.2 + K-POINTS =
121.4)
      Maximum WALL clock time:    123.825130939484
      Maximum CPU time:           123.211914062500

I carried out the test calculations with Wien2K version VERSION_05.6 while Martin used version WIEN2k_06.1. I do not believe that the different versions are the cause of such difference in running times (aprox. 45 sec.); however, I will check it. Maybe the problem has to to with the differences in CPU times. I will investigate more about this. Please, let me know if you manage to reduce the running time of the test_case.

Regards


Cesar Lazo
Technische Universität Hamburg-Harburg






> -----Ursprüngliche Nachricht-----
> Von: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Gesendet: 14.06.06 18:44:28
> An: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Betreff: Re: [Wien] Benchmark-Compilation options


> For information;
> 
> I compiled W2K as Cesar Clazo did'it  (ifort9.0 +mkl8.0, libgoto_itanium2_64p-r1.00)
> 
> Results for the benchmark in a ALTIX  Itanium2 @ 1.5 GHz with 4 MB in  L3  are ;
> 
>     ********************************************************
> 
>        NUMBER OF K-POINTS:           1
>    ===> TOTAL CPU      
> TIME:   1734.1 (INIT =     21.3 +
> K-POINTS =   1712.9)
>    > SUM OF WALL CLOCK TIMES:    169.8
> (INIT =      2.2 + K-POINTS
> =    167.6)
>       Maximum WALL clock time:    169.997846841812     
>       Maximum CPU time:           1734.78000000000 
> 
> 
> best regards
> 
> Dr. Emilio Orgaz
> Departamento de Física y Química Teórica
> Facultad de Química, UNAM
> Emilio.Orgaz at gmail.com
> 
> 
> 
> On 6/9/06, Clazo Clazo <clazo36 at web.de> wrote:
> Dear all,
> 
> I
> compiled the wien code  VERSION_05.6:
> 20.10.2005  in a SGI Altix 4700 system with Itanium2 Madison
> 9M Prozessoren (1.66GHz/6MB L3 Cache) , ifort version 9.0 + mkl8.0 +
> libgoto_ITANIUM2-r1.00.a,  and I carried out the standard
> test_case provided in the wien2k web site in order to see how well the
> tunning of the compiler and libraries was. I obtained a running time of
> 160 Sec. The running time for a similar setup reported in the wien2k
> Benchmarks site is:
> 
> Itanium2(1.6GHz,SGI Altix 3700)  122 sec    ifort9.0 +mkl8.0, libgoto_itanium2_64p-r1.00
> 
> Thus,
> faster than the time I got. The compiling options  (most of
> them are the default options recommended by the siteconfig script) are
> the following:
> 
>      O   Compiler
> options:        -O3 -tpp2 -ftz
> -ip -fno-alias -cm -w -FR -DALTIX -DINTEL_VML
>     
> L   Linker
> Flags:            -L../SRC_lib
> -Vaxlib
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):     -L/fibus/fs1/16/vt4cl/LIB/GotoBLAS/libgoto_ITANIUM2-r1.00.a -lscs -L/opt/intel/mkl/8.0.2/lib/64/ -lvml
> 
> I downloaded and compiled the last version of GOTO library from the web.
> 
> 
> Has
> somebody having a similar system been able to reproduce the running
> time posted in the wien2k Benchmark page (122 sec)? If so, could you
> post the options used to compile the code?
> 
> The running time I
> get (160 sec) is already good, but I think, if the code is able to run
> faster in the computational setup available, I should try to tune the
> compiler and libraries in order to get the best possible performance.
> 
> Thank you in advance,
> 
> 
> Cesar Lazo
> Technische Universität Hamburg-Harburg
> 
> 
> 
> 
> 
> 
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> 
> -- 
> Dr. Emilio Orgaz
> Departamento de Física y Química Teórica
> Facultad de Química, UNAM
> Emilio.Orgaz at gmail.com
> Tel.  5622-3776    
> Fax. 5622-3521
> 
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