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<div>Dear Peter, Lawrence, and Gavin, </div>
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<div>It seems I finally got a solution to this issue. </div>
<div>In the lapwso.f (under SRC_lapwso), I comment out the line 55</div>
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<div> ' FORM:',FORM</div>
<div> STOP 'OPEN FAILED'</div>
<div> 8001 CONTINUE</div>
<div> CLOSE (1)</div>
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<div>---></div>
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<div> ' FORM:',FORM</div>
<div> STOP 'OPEN FAILED'</div>
<div> 8001 CONTINUE</div>
<div> !CLOSE (1)</div>
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<div>In the init.f (under SRC_lapwso), I comment the line 208 and put in the close(1) statement after line 216</div>
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<div> iorbpot=0</div>
<div> CALL GTFNAM(DEFFN,ERRFN)</div>
<div> OPEN (1,FILE=DEFFN,STATUS='OLD',ERR=920)</div>
<div> 10 CONTINUE</div>
<div> READ (1,*,END=920,ERR=920) IUNIT</div>
<div> if(iunit.eq.12)then</div>
<div> iorbpot=1</div>
<div> endif</div>
<div> goto 10</div>
<div>920 continue</div>
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<div>---></div>
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<div> iorbpot=0</div>
<div> !CALL GTFNAM(DEFFN,ERRFN)</div>
<div> OPEN (1,FILE=DEFFN,STATUS='OLD',ERR=920)</div>
<div> 10 CONTINUE</div>
<div> READ (1,*,END=920,ERR=920) IUNIT</div>
<div> if(iunit.eq.12)then</div>
<div> iorbpot=1</div>
<div> endif</div>
<div> goto 10</div>
<div>920 continue</div>
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<div> close(1)</div>
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<div>The logics is: In the call statement, lines 96&97, in lapwso.f (under SRC_lapwso)</div>
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<div> call init(deffn,errfn,e,vru,emm,fl, &</div>
<div> jspin,kpot,ipr,theta,phi,irlotot)</div>
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<div>I can interpret "deffn" and "errfn" as input variables.</div>
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<div>With this change, the problem with the performance depending on the length of the absolute SCRATCH path simply disappears. </div>
<div>The new observation is: After the new fix, I got a few more eigenvalues from "lapwso", compared with the result from the successful "lapwso lapwo.def" run with a short length of SCRATCH path. </div>
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<div>For example, with the new fix, I got </div>
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<div> 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1 82 30 1.0</div>
<div> 1 -2.08090625254879</div>
<div> 2 -2.03240701021303</div>
<div> 3 -0.567246937574254</div>
<div> 4 -0.539993339231611</div>
<div> 5 0.231678304598749</div>
<div> 6 0.250627531191759</div>
<div> 7 0.252411966096012</div>
<div> 8 0.279337686785437</div>
<div> 9 0.926000679053928</div>
<div> 10 0.930488199201178</div>
<div> 11 1.14434220481735</div>
<div> 12 1.16171520948171</div>
<div> 13 1.23017831627502</div>
<div> 14 1.23542826718575</div>
<div> 15 1.24859931113056</div>
<div> 16 1.26205576152643</div>
<div> 17 1.28894610954967</div>
<div> 18 1.29668691364255</div>
<div> 19 1.37815121548287</div>
<div> 20 1.38408143682758</div>
<div> 21 1.39761816280017</div>
<div> 22 1.40244451996550</div>
<div> 23 1.40731069271633</div>
<div> 24 1.41409848573386</div>
<div> 25 1.42741835193314</div>
<div> 26 1.44972058483728</div>
<div> 27 1.45216131164329</div>
<div> 28 1.46140020134674</div>
<div> 29 1.46715280186968</div>
<div> 30 1.48011952623831</div>
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<div>while the run with a short SCRATCH path but without fix spat out</div>
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<div> 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1 82 26 1.0</div>
<div> 1 -2.08090625254879</div>
<div> 2 -2.03240701021303</div>
<div> 3 -0.567210435437646</div>
<div> 4 -0.539969939829431</div>
<div> 5 0.231819653581942</div>
<div> 6 0.250863233409108</div>
<div> 7 0.252546650177783</div>
<div> 8 0.279490391323386</div>
<div> 9 0.926000679053927</div>
<div> 10 0.930488199201178</div>
<div> 11 1.15814779202316</div>
<div> 12 1.20173218566071</div>
<div> 13 1.24120493358655</div>
<div> 14 1.30958379557833</div>
<div> 15 1.32646347983887</div>
<div> 16 1.33447988036269</div>
<div> 17 1.37537123982317</div>
<div> 18 1.38073681883232</div>
<div> 19 1.38082472280697</div>
<div> 20 1.40244451996550</div>
<div> 21 1.40731069271633</div>
<div> 22 1.41343387884413</div>
<div> 23 1.41409848573386</div>
<div> 24 1.42741835193313</div>
<div> 25 1.45216131164328</div>
<div> 26 1.46140020134674</div>
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<div>Please advise me on whether my change does make sense to you. This is important because if this change is correct, I should redo the calculations based on "runsp_lapw so orb" on all other cases and on other platforms (including linux cluster).</div>
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<div>Please let me know.</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>Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.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 16:05:13 -0600<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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<blockquote id="MAC_OUTLOOK_ATTRIBUTION_BLOCKQUOTE" style="BORDER-LEFT: #b5c4df 5 solid; PADDING:0 0 0 5; MARGIN:0 0 0 5;">
<p>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.</p>
<div class="gmail_quote">On Dec 20, 2012 9:35 PM, "Zhu, Jianxin" <<a href="mailto:jxzhu@lanl.gov">jxzhu@lanl.gov</a>> wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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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" target="_blank">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" target="_blank">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" target="_blank">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>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 ( <a href="http://fftw.org/download.html" target="_blank">
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>
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On 12/20/2012 11:41 AM, Zhu, Jianxin wrote:<br>
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<blockquote type="cite">
<pre>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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