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<p>I'm not sure about the physics of the following WIEN2k 19.2
parallel calculation (with all patches at [1] applied), but
mechanically the "x qtl -p -telnes" seems to have run without
error.</p>
<p><br>
</p>
<p>I typically have SCRATCH in my .bashrc set to "./" but used
another location "/home/username/wiendata/scratch" as seen below.
Does a simple k-point parallel calculation like the one below work
on your system? I haven't tried mpi parallel yet. On the other
hand, I have noticed a possible issue that if one forgets to setup
a .machines file and tries to run a parallel calculation that
qtlpara_lapw seems to fail switching over to the serial
calculation mode as shown under [2] below. If one compares for
example lapw2para_lapw and qtlpara_lapw, as illustrated by [3]
below, the qtlpara_lapw may be missing some additional code that
could be needed to get that to work.<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/diamond$ grep SCRATCH ~/.bashrc<br>
export SCRATCH=/home/username/wiendata/scratch<br>
username@computername:~/wiendata/diamond$ ls<br>
diamond.struct<br>
username@computername:~/wiendata/diamond$ init_lapw -b<br>
...<br>
init_lapw finished ok<br>
username@computername:~/wiendata/diamond$ cat .machines<br>
1:localhost<br>
1:localhost<br>
granularity:1<br>
extrafine:1<br>
username@computername:~/wiendata/diamond$ run_lapw -p<br>
...<br>
in cycle 11 ETEST: .0001457550000000 CTEST: .0033029<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW1 END<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/diamond$ cp
$WIENROOT/SRC_templates/case.innes diamond.innes<br>
username@computername:~/wiendata/diamond$ x qtl -p -telnes<br>
running QTL in parallel mode<br>
calculating QTL's from parallel vectors<br>
STOP QTL END<br>
6.4u 0.1s 0:06.59 100.0% 0+0k 0+8024io 0pf+0w<br>
username@computername:~/wiendata/diamond$ cat diamond.inq<br>
0 2.20000000000000000000<br>
1<br>
1 99 1 0<br>
4 0 1 2 3<br>
username@computername:~/wiendata/diamond$ x telnes3<br>
STOP TELNES3 DONE<br>
3.3u 0.0s 0:03.39 99.7% 0+0k 0+96io 0pf+0w<br>
</p>
<p><br>
</p>
<p>[1] <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2</a><br>
</p>
<p><br>
</p>
<p>[2] Error when qtlpara_lapw tries to switch to single mode during
"x qtl -p -telnes":<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/diamond$ cat .machine<br>
cat: .machine: No such file or directory<br>
username@computername:~/wiendata/diamond$ run_lapw -p<br>
...<br>
in cycle 11 ETEST: .0001457550000000 CTEST: .0033029<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW2 END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/diamond$ cp
$WIENROOT/SRC_templates/case.innes diamond.innes<br>
username@computername:~/wiendata/diamond$ x qtl -p -telnes<br>
single: label not found.<br>
0.0u 0.0s 0:00.01 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /home/username/WIEN2k/qtlpara qtl.def failed<br>
</p>
<p><br>
</p>
<p>[3] Grep difference between qtlpara_lapw and lapw2para_lapw:<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/diamond$ grep "single"
$WIENROOT/qtlpara_lapw<br>
testinput .processes single<br>
username@computername:~/wiendata/diamond$ grep "single"
$WIENROOT/lapw2para_lapw<br>
testinput .processes single<br>
single:<br>
echo "running in single mode"<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 10/20/2020 12:24 PM, Christian
Søndergaard Pedersen wrote:<br>
</div>
<blockquote type="cite"
cite="mid:756c28d3e762403699bc2d90d7a9de56@dtu.dk">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;}</style>
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt;
color: rgb(0, 0, 0); font-family: Calibri, Helvetica,
sans-serif, "EmojiFont", "Apple Color
Emoji", "Segoe UI Emoji", NotoColorEmoji,
"Segoe UI Symbol", "Android Emoji",
EmojiSymbols;">
<p>Greetings</p>
<p><br>
</p>
<p>I am trying to run qtl in order to calculate the partial
charge densities for the telnes3 program. The following fails,
generating the error in the subject line:</p>
<p><br>
<span style="font-family: "Courier New", monospace;"></span></p>
<span style="font-family: "Courier New", monospace;"></span>
<p><span style="font-family: "Courier New",
monospace;"> run_lapw -p</span><br>
<span style="font-family: "Courier New", monospace;"></span></p>
<span style="font-family: "Courier New", monospace;"></span>
<p><span style="font-family: "Courier New",
monospace;"> x qtl -p -telnes</span><br>
</p>
<p><br>
</p>
<p>Meanwhile, the following works:</p>
<p><br>
</p>
<p><span style="font-family: "Courier New",
monospace;"> run_lapw -p</span></p>
<span style="font-family: "Courier New", monospace;"></span>
<p><span style="font-family: "Courier New",
monospace;"> x lapw2 -p -qtl</span></p>
<p><br>
</p>
<p>However, lapw2 does not generate the terms necessary for
telnes3, which subsequently fails with error message "isplit
needs to be 99".</p>
<p>From reading this thread:</p>
<p><a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05792.html"
class="OWAAutoLink" id="LPlnk477036" previewremoved="true"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05792.html</a></p>
<p><span class="OWAAutoLink"><br>
</span></p>
<p><span class="OWAAutoLink">... I understand that it may be
related to $SCRATCH. When I look inside lapw1.def and
lapw2.def, I find:</span></p>
<p><span class="OWAAutoLink"><br>
</span></p>
<p><span class="OWAAutoLink"><span><span style="font-family:
"Courier New", monospace;">
</span><span style="font-family: "Courier New",
monospace;">10,'/scratch/chrsop/case.vector',
'unknown','unformatted',9000</span></span><br>
</span></p>
<p><span class="OWAAutoLink"><br>
</span></p>
<p><span class="OWAAutoLink">... while qtl.def contains the
following:</span></p>
<p><span class="OWAAutoLink"><br>
</span></p>
<p><span class="OWAAutoLink"></span></p>
<div><span style="font-family: "Courier New",
monospace;"> 9,'/scratch/chrsop/case.vector',
'unknown','unformatted',9000</span><br>
<span style="font-family: "Courier New", monospace;">
</span><span style="font-family: "Courier New",
monospace;">10,'/scratch/chrsop/case.vectordn',
'unknown','unformatted',9000</span></div>
<p><br>
</p>
<p>Note that lapw1 and lapw2 run smoothly. Presumably, qtl goes
looking for case.vectordn, which is not generated during
run_lapw. I tried deleting the offending line in qtl.def and
running:</p>
<p><br>
</p>
<p><span style="font-family: "Courier New",
monospace;"> x lapw1 -p</span></p>
<p><span style="font-family: "Courier New",
monospace;"> x qtl -p -telnes</span><br>
</p>
<p><br>
</p>
<p>... but this failed for the same reason as before, and when
the job finished, qtl.def once again had line 10 as shown
above. My case.inq file looks like:</p>
<p><br>
</p>
<div><span style="font-family: "Courier New",
monospace;"> </span><span style="font-family:
"Courier New", monospace;"><span
style="font-family: "Courier New", monospace;">0
</span>8.73846153846153846153</span><br>
<span style="font-family: "Courier New", monospace;">
1</span><br>
<span style="font-family: "Courier New", monospace;">
1 99 1 0</span><br>
<span style="font-family: "Courier New", monospace;">
4 0 1 2 3</span></div>
<br>
<p>Any help in solving this matter would be greatly appreciated.<br>
</p>
<p><br>
</p>
<p>Best regards</p>
<p>Christian<br>
</p>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:756c28d3e762403699bc2d90d7a9de56@dtu.dk">
</blockquote>
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