[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

[Laurence Marks]

I suggest adding an inquire statement to see what are the properties of the
files, e.g. record length etc. this may lead nowhere but might if OSX had
some unusual file defaults in fortran. Maybe also search the ifort/OSX
lists for hints. I suspect a compiler/OS bug which may have no better fix
than what you have done.
On Dec 20, 2012 9:35 PM, "Zhu, Jianxin" <jxzhu at lanl.gov> wrote:

>   Gavin,
>
>  I did that and the problem remains.
> So at the moment, I will stay with by adding a simple writing statement in
> the lapwso.f file.
>
>  Thanks,
>
>  Jianxin
>
>
>   From: Gavin Abo <gsabo at crimson.ua.edu>
> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
> >
> Date: Thu, 20 Dec 2012 11:54:37 -0700
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so
> -orb"on Mac OSX
>
>   Yes, FPOPT is for mpi parallel not serial.
>
> For serial, you need for fftw3:
>
> O   Compiler options:        -free -mp1 -prec-div -pc80 -pad -align
> -traceback -DFFTW3
> R   R_LIB (LAPACK+BLAS):     -lmkl_intel_lp64 -lmkl_intel_thread
> -lmkl_core -liomp5 -lpthread -L/opt/local/fftw3/lib/ -lfftw3
>
> This requires that you download ( http://fftw.org/download.html) and
> install fftw3.3.3 at /opt/local/fftw3/.  Alternatively, you could use the
> mkl-fftw3 library.  For that, refer to the Wien2k user guide "11.1.1
> Installation tips for mpich and fftw (either version 2.1.5 or 3.3".
>
> On 12/20/2012 11:41 AM, Zhu, Jianxin wrote:
>
> Gavin,
>
> Yes. I am using serial mode for my Mac machines.
>
> This is what I have in the siteconfig_lapw procedure ---
>
>
>
> ....
> Recommended options for system linuxif111 are:
>      Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback
>      Linker Flags:            $(FOPT)
> -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread
>      Preprocessor flags:      '-DParallel'
>      R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl_intel_lp64
> -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide
>
> Current settings:
>  O   Compiler options:        -free -mp1 -prec-div -pc80 -pad -align
> -traceback
>  L   Linker Flags:            $(FOPT) -L/opt/intel/Composer/mkl/lib
>  P   Preprocessor flags       '-DParallel'
>  R   R_LIB (LAPACK+BLAS):     -lmkl_intel_lp64 -lmkl_intel_thread
> -lmkl_core -liomp5 -lpthread
>
>  S   Save and Quit
>  Q   Quit abandon changes
>
>      To change an item select option.
>
> Selection:
>
>
>
>
>
> Do you mean I have to put in -DFFTW3 explicitly?
>
> In the OPTIONS file, I do see
>
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -DFFTW3
>
> But that's for MPI running, right?
>
>
>
> If I look at the recommended options (as copied/pasted above), there is no
> -DFFTW3 there.
>
> Maybe I haven't understand your point correctly?
>
> Do you want me to put -DFFTW3 explicitly behind the option FOPT lineso
> that it changes from
>
>
> -free -mp1 -prec-div -pc80 -pad -align -traceback
>
>
> to
>
> -free -mp1 -prec-div -pc80 -pad -align -traceback -DFFTW3
>
>
> ?
>
>
> Thanks,
>
> Jianxin
>
>
>  _______________________________________________ Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121220/c4ae19d5/attachment.htm>