[Wien] Benchmark-Compilation options

Dr. Emilio Orgaz emilio.orgaz at gmail.com
Fri Jun 16 15:49:24 CEST 2006 

In my case the goto libs were compiled in situ, without the patches (1.01and
1.02) and
compilation options dictated by the configuration script.


The W2K version tested is the last release in a 1.5Ghz IA2 Altix. machine.

Note that this is a 1.5 vs. 1.6 GHz.

Emilio  Orgaz


On 6/15/06, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>
> Just noticed, that your timing does not seem to be cortrect. Check
> cputim.c; Some machines report the cputime in different units and you
> should divide by 1024 instead of 100.
>
> I've also heared from an Bull Itanium system and they gave very similar
> timings as the Altix. So I guess these values should be reachable. Since
> your "Hamilt-time" is ok (besides the factor 10), it is mainly the
> gotoblas, which makes the difference. Also your report that you get the
> same timings with/without goto tells me, that you are NOT using the
> gotolib (or not a good version). I guess, the goto-libraries were changed
> with version 1.0 and one has to compile them himself, so maybe older
> versions (precompiled) were more efficient .... ???
>
> Always remember: The hamilt time is purely f90 + svml-lib code, hns is
> mixed f90 + blas, and diag is purely blas-code. So compare the partial
> times.
>
> > 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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> > >
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> > >
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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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> >
> >
> >
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>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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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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