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

[Gavin Abo]

One idea, have you tried without "-free"?

The default when not specified is fixed-format for .f files according to 
the Intel User and Reference Guides 
(http://www.nacad.ufrj.br/online/intel/Documentation/en_US/compiler_f/main_for/index.htm).

On 12/20/2012 3:05 PM, Laurence Marks wrote:
>
> 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 
> <mailto: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 <mailto:gsabo at crimson.ua.edu>>
>     Reply-To: A Mailing list for WIEN2k users
>     <wien at zeus.theochem.tuwien.ac.at
>     <mailto: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
>     <mailto: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
>
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