[Wien] ifort (ifc) 8.0 and mkl 6.1

[Emilio Orgaz Baqu é]

Hello

I compiled WIEN2K in a pentium 4 with ifc (ifort8.0) and mkl6.1
introducing the following options;


Compiler options:  
-tpp7 -O2 -mp -FR -L/opt/intel/mkl61/lib/32 -L../SRC_lib -lmkl_lapack
-lmkl_ia32 -lguide -lpthread

Linker Flags:   
-static -L/opt/intel/mkl61/lib/32 -L../SRC_lib -lmkl_lapack -lmkl_ia32
-lguide -lpthread

Preprocessor flags 
'-DParallel'

R_LIB (LAPACK+BLAS):
-llapack -lblas

Best regards
------  ...  ------
Dr. Emilio Orgaz 
Departamento de Física y Química Teórica
orgaz at eros.pquim.unam.mx
Emilio.Orgaz at hotmail.com
Tel. 5622-3776  
Fax.5622-3521 


> De: Pablo de la Mora <pm at fciencias.unam.mx>
> Responder a: wien at zeus.theochem.tuwien.ac.at
> Fecha: Tue, 22 Jun 2004 18:25:19 -0500
> Para: wien at zeus.theochem.tuwien.ac.at
> Asunto: Re: [Wien] ifort (ifc) 8.0 and mkl 6.1
> 
> Dear Wien users,
>   I compiled the WIEN2k program for a pentium 3 with ifc with the lapw
> BLAS and everything was OK.
>   I tried the ATLAS with the options that Dariusz Chrobak gives
> (bottom) except for the '-lg2c':
> 
>    O   Compiler options:        -FR -mp -w
>    L   Linker Flags:            -L../SRC_lib
> -L/home/Programas/paquetes/BLAS/ATLAS-lib -Vaxlib -static
>    P   Preprocessor flags       '-DParallel'
>    R   R_LIB (LAPACK+BLAS):     -llapack_lapw -lf77blas -latlas
> -lguide -lpthread
> 
> and I get silly errors in lapw2, lapwdm and qtl:
> 
> /home/Programas/paquetes/BLAS/ATLAS-lib/libf77blas.a(xerbla.o): In
> function `xerbla_':
> xerbla.o(.text+0x9): undefined reference to `s_wsfe'
> xerbla.o(.text+0x1c): undefined reference to `do_fio'
> xerbla.o(.text+0x2f): undefined reference to `do_fio'
> xerbla.o(.text+0x34): undefined reference to `e_wsfe'
> make[1]: *** [lapw2] Error 1
> make[1]: Leaving directory
> `/home/Programas/WIEN2k/WIEN2k_04-atlas/SRC_lapw2'
> make: *** [real] Error 2
> 
> what is surprising is that these programs (lapw2, lapwdm and qtl) do not
> seem to call 'xerbla'.
>   If I put the '-lg2c' option the compiler does not find it (libg2c.a).
> 
>   Other comments, I tried the 'libgoto_p3_512p-r0.94.so' with
> 
>    O   Compiler options:        -FR -mp -w
>    L   Linker Flags:            -L../SRC_lib
> -L/home/Programas/paquetes/BLAS/libgoto -Vaxlib -static
>    P   Preprocessor flags       '-DParallel'
>    R   R_LIB (LAPACK+BLAS):
> /home/Programas/paquetes/BLAS/libgoto/libgoto_p3_512p-r0.94.so -llapack_lapw
> 
> and I get even more errors.
> 
>   Finaly I want to comment what others have already said; that the
> intel mkl does not seem to be free except for evaluation purposes.
> 
>   Does anyone have any comments?
> 
>       Thank you
> 
>               Pablo de la Mora
> 
> 
>> Hi,
>> You can use atlas3.4.1_Linux_P4SSE2.tar.gz library
>> (http://math-atlas.sourceforge.net/) instead MKL one.
>> My operating system is Linux Mandrake 10. In this case the compiler
>> (ifort) settings should be as follows:
>> 
>> O   Compiler options:        -FR -mp -w
>> L   Linker Flags:            -L../SRC_lib -L/opt/path-to-atlas/lib
>> -Vaxlib -static
>> P   Preprocessor flags       '-DParallel'
>> R   R_LIB (LAPACK+BLAS):     -llapack_lpw -lf77blas -latlas -lguide
>> -lpthread -lg2c
>> 
>> The las flag -lg2c shows that you should use libg2c.a library.
>> 
>> Moreover, I'm using bash command:
>> 
>> ulimit -s unlimited
>> 
>> to increase stack size.
>> 
>> Best regards Dariusz Chrobak
> 
> 
> 
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