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<div>Gavin, </div>
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<div>I did that and the problem remains. </div>
<div>So at the moment, I will stay with by adding a simple writing statement in the lapwso.f file. </div>
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<div>Thanks, </div>
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<div>Jianxin </div>
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<span style="font-weight:bold">From: </span>Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Thu, 20 Dec 2012 11:54:37 -0700<br>
<span style="font-weight:bold">To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX<br>
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<div class="moz-cite-prefix">Yes, FPOPT is for mpi parallel not serial.<br>
<br>
For serial, you need for fftw3:<br>
<br>
O Compiler options: -free -mp1 -prec-div -pc80 -pad -align -traceback -DFFTW3<br>
R R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -L/opt/local/fftw3/lib/ -lfftw3<br>
<br>
This requires that you download (
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<![endif]--><a class="moz-txt-link-freetext" href="http://fftw.org/download.html">http://fftw.org/download.html</a>)
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".<br>
<br>
On 12/20/2012 11:41 AM, Zhu, Jianxin wrote:<br>
</div>
<blockquote cite="mid:1A9F0F275F0DE54BA1FBF55D068937C72D209CFB@ECS-EXG-P-MB05.win.lanl.gov" type="cite">
<pre wrap="">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
</pre>
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