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<p>I found the problem.</p>
<p><br>
</p>
<p>I added the instructions at the wrong place (found that out by
placing "echo "Hallo"" in the run_lapw script to find the correct
executed lapw0 part). So here is my solution (complete part):</p>
<p><br>
</p>
<p>Look for cont_lapw0: in the script.. and add the bold lines</p>
<p><br>
</p>
<p>cont_lapw0:<br>
testinput $file.in0 error_input<br>
<br>
<b>if ( $icycle == 1 ) then<br>
set FC=`grep 'FC =' $WIENROOT/SRC_lapw0/Makefile |cut -d=
-f2`<br>
if( "$FC" == "ifx" ) then<br>
set omp_save=$OMP_NUM_THREADS<br>
setenv OMP_NUM_THREADS 1<br>
set omp=`grep 'omp_lapw0:' .machines |cut -b 11`<br>
sed -i "s/omp_lapw0:$omp/omp_lapw0:1/" .machines<br>
echo OMP_NUM_THREADS set to 1 >> $dayfile<br>
endif<br>
endif<br>
</b><br>
<br>
total_exec lapw0 $dispersion $half $para $lmbj $minusf
${core_energy}<br>
<br>
<b>if ($icycle == 1 && "$FC" == "ifx" ) then<br>
setenv OMP_NUM_THREADS $omp_save<br>
sed -i "s/omp_lapw0:1/omp_lapw0:$omp/" .machines<br>
echo OMP_NUM_THREADS set back to $omp_save >> $dayfile<br>
endif<br>
</b><br>
</p>
<p>Best regards,</p>
<p>Michael</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 09.07.2025 um 15:52 schrieb Michael
Fechtelkord:<br>
</div>
<blockquote type="cite"
cite="mid:fd6f271c-7622-44df-8ab9-1b6c1553de45@ruhr-uni-bochum.de">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<p>Hello Peter,</p>
<p><br>
</p>
<p>thank you for your quick solution. It does not work for my case
as I use a special value for lapw0 in my .machines file</p>
<p>granulartity:1<br>
<b>omp_lapw0:8</b><br>
omp_global:2<br>
1:localhost<br>
1:localhost<br>
1:localhost<br>
1:localhost</p>
<p>Can I use the instruction to change the value in .machines
to omp_lapw0:1 in the first circle and then back to omp_lapw0:8
in the second cycle?</p>
<p><br>
</p>
<p>I added a sed command to change the line in .machines. It
changes the .machines file but still seems not to work
correctly.</p>
<p><br>
</p>
<p>if ( $icycle == 1 ) then<br>
set FC=`grep 'FC =' $WIENROOT/SRC_lapw0/Makefile |cut -d=
-f2`<br>
if( "$FC" == "ifx" ) then<br>
set omp_save=$OMP_NUM_THREADS<br>
setenv OMP_NUM_THREADS 1<br>
<b> set omp=`grep 'omp_lapw0:' .machines |cut -b 11`<br>
sed -i "s/omp_lapw0:$omp/omp_lapw0:1/" .machines</b><br>
echo OMP_NUM_THREADS set to 1 >> $dayfile<br>
endif<br>
endif<br>
<br>
<br>
total_exec lapw0 $dispersion $half $para -vsp ${vsp}
${core_energy}<br>
<br>
if ($icycle == 1 && "$FC" == "ifx" ) then<br>
setenv OMP_NUM_THREADS $omp_save<br>
<b> sed -i "s/omp_lapw0:1/omp_lapw0:$omp/" .machines</b><br>
echo OMP_NUM_THREADS set back to $omp_save >> $dayfile<br>
endif</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 09.07.2025 um 13:58 schrieb Peter
Blaha:<br>
</div>
<blockquote type="cite"
cite="mid:5c98b622-1138-4965-947c-a7fd74e93864@tuwien.ac.at">I
hope there will be a "better" solution with ifx, but at the
moment this is a possible fix (as I said before, I cannot
reproduce the problem with my setup). <br>
<br>
In run_lapw search for lapw0 until you find the line as listed
below (there are several lapw0 lines, but they are not relevant
for PBE calculations): <br>
<br>
.... <br>
<br>
if ( $icycle == 1 ) then <br>
set FC=`grep 'FC =' $WIENROOT/SRC_lapw0/Makefile |cut -d=
-f2` <br>
if( "$FC" == "ifx" ) then <br>
set omp_save=$OMP_NUM_THREADS <br>
setenv OMP_NUM_THREADS 1 <br>
echo OMP_NUM_THREADS set to 1 >> $dayfile <br>
endif <br>
endif <br>
<br>
total_exec lapw0 $dispersion $half $para -vsp ${vsp}
${core_energy} <br>
<br>
if ($icycle == 1 && "$FC" == "ifx" ) then <br>
setenv OMP_NUM_THREADS $omp_save <br>
echo OMP_NUM_THREADS set back to $omp_save >> $dayfile
<br>
endif <br>
... <br>
<br>
<br>
<br>
Am 09.07.2025 um 12:29 schrieb Michael Fechtelkord: <br>
<blockquote type="cite">I am not really a tcsh script expert,
but i would introduce an if ... else ... instruction into the
"run_lapw" script. <br>
<br>
<br>
like if (cycle =1 and fortran compiler = ifx) then set
OMP_NUM_THREADS for lapw0 = 1 <br>
<br>
else (cycle > 1) set OMP_NUM_THREADS for lapw0 back to the
original value in .machines .. <br>
<br>
<br>
That would run in every directory and every case and I think
it is easy to include. But As the script is huge I did not
find the variables I need to use, <br>
<br>
any help from the experts who are familiar with the script
content would be appreciated here and the fastest way. <br>
<br>
<br>
Thanks in advance, <br>
<br>
Michael <br>
<br>
<br>
<br>
<blockquote type="cite">Gavin Abo
<a class="moz-txt-link-rfc2396E"
href="https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Gavin+Abo%22"
moz-do-not-send="true"><https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Gavin+Abo%22></a>
Mon, 07 Jul 2025 05:32:05 -0700
<a class="moz-txt-link-rfc2396E"
href="https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=date:20250707"
moz-do-not-send="true"><https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=date:20250707></a><br>
<br>
*Is there any solution to this problem?* <br>
<br>
As Michael mentioned at [1], you could try running
OMP_NUM_THREADS=1 for the first cycle and then more threads
such as 8 (OMP_NUM_THREADS=8) after that. <br>
<br>
Perhaps you could make a shell script to do that with the
file containing something like: <br>
<br>
run_lapw -i 1 <br>
export OMP_NUM_THREADS=1 <br>
run_lapw -NI <br>
export OMP_NUM_THREADS=8 <br>
<br>
[1]
<a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23780.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23780.html</a><br>
<br>
*or else Should I go to gfortran/gcc? I have not seen the
benchmark timing of ifx and gfortran in recent times.* <br>
<br>
Currently, I don't have any benchmark timing for ifx and
gfortran. It's up to you which compilers you try to use. <br>
<br>
*Is there a possible source of getting old ifort ?* <br>
<br>
The old ifort versions are likely still downloadable from
Intel's website. However, as you should see on the website
at [2], a paid for and active Priority Support is needed for
accessing them in the Intel® Registration Center (IRC). <br>
<br>
[2]
<a class="moz-txt-link-freetext"
href="https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/A-Historic-Moment-for-The-Intel-Fortran-Compiler-Classic-ifort/post/1614625"
moz-do-not-send="true">https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/A-Historic-Moment-for-The-Intel-Fortran-Compiler-Classic-ifort/post/1614625</a><br>
K <br>
ind Regards, <br>
Gavin WIEN2k user <br>
<br>
<br>
</blockquote>
-- <br>
Dr. Michael Fechtelkord <br>
<br>
Institut für Geologie, Mineralogie und Geophysik <br>
Ruhr-Universität Bochum <br>
Universitätsstr. 150 <br>
D-44780 Bochum <br>
<br>
Phone: +49 (234) 32-24380 <br>
Fax: +49 (234) 32-04380 <br>
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href="mailto:Email:Michael.Fechtelkord@ruhr-uni-bochum.de"
moz-do-not-send="true">Email:Michael.Fechtelkord@ruhr-uni-bochum.de</a>
<br>
Web
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</blockquote>
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</blockquote>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a class="moz-txt-link-abbreviated moz-txt-link-freetext"
href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de"
moz-do-not-send="true">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a class="moz-txt-link-freetext"
href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/"
moz-do-not-send="true">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
</pre>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre wrap="" class="moz-quote-pre">_______________________________________________
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a class="moz-txt-link-abbreviated" href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a class="moz-txt-link-freetext" href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
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