[Wien] WIEN2k on MacOSX

[Gilles Hug]

Dear Masayoshi,
Thank you for all this information.
Could you please confirm wether you did use G5 or Intel procs.
Sincerely,
Gilles


Le 12 déc. 06 à 11:27, Masayoshi Mikami a écrit :

> Dear Wien2k users who use MacOSX,
>
> Since I posted the e-mail, I have been struggling with
> WIEN2k_06 on MacOSX (Tiger, 10.4.8).
> I think that I have managed to compile WIEN2k on MacOSX.
> I could not "google" documents related to my experience
> (as described below), so please let me post as a quick memo
> for MacOSX users who do not have commercial fortran compilers.
>
> -----------------------------------------------------------
> - I installed gfortran.
>    http://hpc.sourceforge.net/ or http://gcc.gnu.org/wiki/GFortran
>    I installed Xcode 2.4.1 for this purpose.
>
> - I compiled LAPACK package (v.3.1): http://www.netlib.org/lapack/
>    I had trouble with "make all" (e.g. etime ...), so I just did
> "make blaslib"
>    and "make lapacklib".
>
> - the compilation was done finally
>    FC = gfortran
>    CC = gcc
>    FOPT =  -O2 -fforce-addr -ffree-form -mpowerpc -fno-automatic
> -fno-second-underscore -ftree-vectorize
>    FPOPT = -O DParallel = '-DParallel'
>    LDFLAGS = -L/"my liblapack_OSX.a/libblas_OSX.a place"
>    R_LIBS = -llapack_OSX -lblas_OSX
> (NB: I have not yet optimize the compiler options so much...)
> -----------------------------------------------------------
>
>   Here I have some comments;
> 1) On MacOSX, the LAPACK/BLAS is available:
>    http://lists.apple.com/archives/Scitech/2004/Jun/msg00152.html
>    so, in fact,  I tried at the first time with the following options:
>    LDFLAGS = -L/System/Library/Frameworks/vecLib.framework
>    R_LIBS = -Wl,-framework -Wl,vecLib
>    The options completed the compilation without any complaints.
>    Some tests (using lapw1) apparently worked fine.
>    However, tests using lapw1c (for "no inversion" system) failed,
> saying
>    "Cholesky INFO = 2637, 'SECLR4' - POTRF (Scalapack/LAPACK) failed."
>    That is why I compiled LAPACK/BLAS on my own.
>
> 2) When I used the options
>    LDFLAGS = -L../SRC"
>    R_LIBS = -llapack_lapw -lblas_lapw
>    I had an compilation error with SRC_mini ("dgeqrf not found").
>    I just thought that SRC_lib might not have been updated (?).
>    Since it was a good occasion to try the new LAPACK (v.3.1),
>    so I compile the LAPACK separately.
>
> Still, there is something to do... for w2web deal with DOS plot, etc.
> But main computational engines appear to work. Thanks.
>
> Wishing this would be interesting to someone,
> Masayoshi Mikami
>
> On 2006/11/16, at 18:13, Masayoshi Mikami wrote:
>
>> Dear Wien2k users,
>>
>> I would appreciate very much,
>> if you could tell the status-quo of WIEN2k for MacOSX.
>> (In my case, Tiger 10.4.8, powerPC G5)
>>
>> I would like to try compilation with XLF, gfortran, or g95.
>> Apparently, some of them may work for WIEN2k.
>> http://gcc.gnu.org/wiki/GfortranApps
>> http://www.wien2k.at/reg_user/benchmark/
>>
>> I would appreciate FULL compilation options during "siteconfig."
>> I looked into the manual (PDF), but I could find ...
>> Is there a summary for this purpose somewhere ?
>> (Just URLs would be highly appreciated)
>>
>> Yours truly,
>> Masayoshi Mikami
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
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