[Wien] more on pathscale and ifort64

stargmoon stargmoon at yahoo.com
Wed Aug 10 23:25:38 CEST 2005


Thanks Stefaan for providing your recent tests here. I
am not good at computer. I even don't know when I run
the siteconfig_lapw, at the first step which system I
should specify for my machine. Now my machine type is
"x86_64-redhat-linux-gnu" the compiler I have is
pathscale with library acml (AMD core mathematic
library) version 2.6, the scalapack is already builted
in this library. 

Could you please tell me for my system, which one I
should specify? From the list of your tests, it seems
that you didn't test the case with library acml, am I
right?

Looking forward to your reply!

Best,

Stargmoon

--- Stefaan Cottenier
<Stefaan.Cottenier at fys.kuleuven.be> wrote:

> 
> Following recent questions and comments about
> compiling wien2k on 
> Opteron, I add some results from recent tests with
> pathscale and ifort64 
> compilers. Do not consider these as final yet, I
> guess there is some 
> room for optimization still. And maybe some choices
> are redundant. The 
> only thing I can guarantee is that the listed
> options work for us. From 
> the cases that did work, ifort64+goto is clearly the
> fastest one with 
> 215 s for the test_case.
> 
> I am highly interested to see more reports on this
> issue, as well as 
> suggestions for improvements. Did anyone try yet how
> 32-bit compiled 
> wien2k runs on Opteron? And could somebody get the
> goto-lib to work with 
> pathscale ?
> 
> system: MACHTYPE = x86_64-pc-linux-gnu  (dual-cpu
> Opteron, 2.4 GHz, 2 Gb 
> RAM)
> 
> pathscale 2.1 (pathf90) + mkl 7.2
> =======================
> 
> timing for test_case: 365 s
> 
>      O   Compiler options:        -freeform
> -march=opteron -mcpu=opteron 
> -mtune=opteron -w
>      L   Linker Flags:           
> -L/apps/prod/math-lib/mkl72/lib/em64t 
> -L../SRC_lib -L/lib64 -pthread -Wl,-rpath 
> /apps/prod/math-lib/mkl72/lib/em64t
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):     -lmkl -lmkl_lapack
> -lvml
> 
> (the lib64 might not be explicitely needed,
> depending on how your system 
> is configured. The -Wl,-rpath etc. is to enable
> execution after dynamic 
> linking on a cluster, probably not needed for a
> stand-alone machine).
> 
> ifort64 + mkl 7.2
> ============
> 
> timing for test_case: 366 s
> 
>      O   Compiler options:        -FR -mp1 -w
> -prec_div -pc80 -pad -ip 
> -DINTEL_VML
>      L   Linker Flags:           
> -L/apps/prod/math-lib/mkl72/lib/em64t 
> -L../SRC_lib -L/lib64 -pthread -Wl,-rpath 
> /apps/prod/math-lib/mkl72/lib/em64t -Wl,-rpath
> /lib64
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):     -lmkl -lmkl_lapack
> -lvml
> 
> pathscale 2.1 + goto
> ==============
> 
> (no timing available as this gives a segmentation
> fault in the test_case 
> (x lapw1 -c). Real version runs without problems)
> 
>      O   Compiler options:        -freeform
> -march=opteron -mcpu=opteron 
> -mtune=opteron -w
>      L   Linker Flags:           
> -L/apps/prod/math-lib/goto 
> -L../SRC_lib -pthread -Wl,-rpath
> /apps/prod/math-lib/goto
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):    
> -lgoto_opt64-r0.96-2 -llapack_lapw
> 
> ifort64 + goto
> =========
> 
> timing for test_case: 215 s  (the fastest of this
> series)
> 
>      O   Compiler options:        -FR -mp1 -w
> -prec_div -pc80 -pad -ip 
> -DINTEL_VML
>      L   Linker Flags:           
> -L/apps/prod/math-lib/goto 
> -L/apps/prod/math-lib/mkl72/lib/em64t -L/lib64
> -L../SRC_lib -pthread 
> -Wl,-rpath /apps/prod/math-lib/goto -Wl,-rpath 
> /apps/prod/math-lib/mkl72/lib/em64t -Wl,-rpath
> /lib64
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):    
> -lgoto_opt64-r0.96-2 -llapack_lapw -lvml
> 
> pathscale 2.1 + atlas
> ==============
> 
> (no timing available as this gives a segmentation
> fault in the test_case 
> (x lapw1 -c). Not tested yet whether real version
> runs.)
> 
>      O   Compiler options:        -freeform
> -march=opteron -mcpu=opteron 
> -mtune=opteron -w
>      L   Linker Flags:            
> -L/apps/prod/math-lib/atlas/Linux_HAMMER64SSE2_2/lib
> 
> -L/apps/prod/math-lib/mkl72/lib/em64t -L../SRC_lib
> -L/lib64 -Wl,-rpath 
> /apps/prod/math-lib/atlas/Linux_HAMMER64SSE2_2/lib
> -Wl,-rpath 
> /apps/prod/math-lib/mkl72/lib/em64t -Wl,-rpath
> /lib64
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):     -llapack_lapw
> -lf77blas -latlas 
> -lguide -lpthread -lvml
> 
> ifort64 + atlas
> ==========
> 
> timing for test_case: 270 s
> 
>      O   Compiler options:        -FR -mp1 -w
> -prec_div -pc80 -pad -ip 
> -DINTEL_VML
>      L   Linker Flags:            
> -L/apps/prod/math-lib/atlas/Linux_HAMMER64SSE2_2/lib
> 
> -L/apps/prod/math-lib/mkl72/lib/em64t -L../SRC_lib
> -L/lib64 -Wl,-rpath 
> /apps/prod/math-lib/atlas/Linux_HAMMER64SSE2_2/lib
> -Wl,-rpath 
> /apps/prod/math-lib/mkl72/lib/em64t -Wl,-rpath
> /lib64
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):     -llapack_lapw
> -lf77blas -latlas 
> -lguide -lpthread -lvml
> 
> pathscale 2.1 + mkl : additional optimization (-IPA)
> ==================================
> 
> timing for test_case: 360 s
> 
>      O   Compiler options:        -freeform
> -march=opteron -mcpu=opteron 
> -mtune=opteron -w -IPA
>      L   Linker Flags:           
> -L/apps/prod/math-lib/mkl72/lib/em64t 
> -L../SRC_lib -L/lib64 -pthread -Wl,-rpath 
> /apps/prod/math-lib/mkl72/lib/em64t -IPA
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):     -lmkl -lmkl_lapack
> -lvml -lmkl 
> -lmkl_lapack -lvml
> 
> Note that the -IPA option is present both for
> compiler and linker, and 
> that the libraries are specified twice. Both are
> necessary.
> 
> pathscale 2.1 + mkl : additional optimization
> (-Ofast)
> ===================================
> 
> timing for test_case: 355 s
> 
>      O   Compiler options:        -freeform
> -march=opteron -mcpu=opteron 
> -mtune=opteron -w -Ofast
>      L   Linker Flags:           
> -L/apps/prod/math-lib/mkl72/lib/em64t 
> -L../SRC_lib -L/lib64 -pthread -Wl,-rpath 
> /apps/prod/math-lib/mkl72/lib/em64t -IPA
>      P   Preprocessor flags       '-DParallel'
>      R   R_LIB (LAPACK+BLAS):     -lmkl -lmkl_lapack
> -lvml -lmkl 
> -lmkl_lapack -lvml
> 
> This is a more agressive optimization, potentially
> harmful for accuracy.
> 
> ---------------
> Stefaan
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
=== message truncated ===


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