[Wien] Benchmark-Compilation options

[Peter Blaha]

The benchmark numbers are directly from the SGI benchmark-center 
(Martin Hilgeman <hilgeman at sgi.com>). I do not know more details
about compiler options, maybe you ask him directly.

For your reference: The "partial " timing is
       TIME HAMILT (CPU)  =     9.9, HNS =    15.6, DIAG =    94.3

Regards

> 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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                                      P.Blaha
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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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