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

[Zhu, Jianxin]

Gavin,

We should not do that.
Files like modules.f are in free format although they have the file extension .f.

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 17:14:53 -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

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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