[Wien] WIEN2k on MacOSX

[Masayoshi Mikami]

Dear Gilles,
Thank you for your interest. My MacOSX box is G5.
Yours,
Masayoshi

On 2006/12/20, at 1:01, Gilles Hug wrote:

> 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
>>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>