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

[Zhu, Jianxin]

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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