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How did you run "x lapw1 -band -up -p" and so on?<br>
<br>
Run Description 1<br>
<br>
qsub my_script_all_commands.sh<br>
- my_script_all_commands.sh is setup to create a .machines
on the fly [1] and contains all commands:<br>
...<br>
runsp_lapw<br>
save_lapw -d NiOnoU<br>
runsp_lapw -orb<br>
save_lapw -d NiOU<br>
initso_lapw < input100.txt [2]<br>
runsp_lapw -orb -so<br>
x lapw1 -band -up -p<br>
x lapw1 -band -dn -p<br>
x lapwso -up -orb -p<br>
x lapw2 -p -qtl -band -so -up<br>
...
<p>Run Description 2</p>
qsub my_script_scf.sh<br>
- my_script_scf.sh is setup to create a .machines on the fly
[1] and contains only the scf commands:<br>
...<br>
runsp_lapw<br>
save_lapw -d NiOnoU<br>
runsp_lapw -orb<br>
save_lapw -d NiOU<br>
initso_lapw < input100.txt [2]<br>
runsp_lapw -orb -so<br>
<br>
qsub my_script_band.sh<br>
- Same as my_script_scf.sh (where the .machines is created
on the fly [1] to request the same resources such as number of
processors) except contains only the bandstructure commands (where
run_lapw ... runsp_lapw -orb -so have been removed):<br>
x lapw1 -band -up -p<br>
x lapw1 -band -dn -p<br>
x lapwso -up -orb -p<br>
x lapw2 -p -qtl -band -so -up<br>
...
<p>Run Description 3<br>
</p>
<p>qsub my_script_scf.sh</p>
Running directly in terminal:<br>
x lapw1 -band -up -p<br>
x lapw1 -band -dn -p<br>
x lapwso -up -orb -p<br>
x lapw2 -p -qtl -band -so -up<br>
...
<p>The third way of running above might fail with the "Running LAPW2
in single processor mode" as the batch job submission was not used
and the .machines needed to change from single processor mode to
parallel is not created on the fly.</p>
<p>There are course other ways a run may have been done, such as
with w2web [3].<br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16395.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16395.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10371.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10371.html</a><br>
<p><br>
</p>
<div class="moz-cite-prefix">On 3/23/2019 10:55 PM, jayangani
ranasinghe wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1716994408.10470914.1553403354247@mail.yahoo.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div class="ydp2834218fyahoo-style-wrap" style="font-family:
Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;">
<div>Dear Dr. Tran</div>
<div><br>
</div>
<div>Thank you very much for your comment. I tried that. But I
am still getting the same error. I noticed from the interface
that x lapwso needs -UP switch too. However I tried as you
said without UP switch also. Both the cases failed with the
same error. Below is what I have done.</div>
<div><br>
</div>
<div><span>Sat Mar 23 19:13:58 EDT 2019> (x) lapw1 -band -up
-p<br>
Sat Mar 23 19:20:50 EDT 2019> (x) lapw1 -band -dn -p<br>
Sat Mar 23 19:27:36 EDT 2019> (x) lapwso -up -orb -p<br>
</span>
<div><span>Sat Mar 23 20:24:47 EDT 2019> (x) lapw2 -p -qtl
-band -so -up</span></div>
<div><span></span><br>
</div>
<div><br>
</div>
<div>Last step failed , <br>
</div>
<div><br>
</div>
<div>Error in case.output2up (- header):<br>
</div>
<div><br>
</div>
<div><span> Running LAPW2 in single processor mode<br>
<br>
Modus: QTL <br>
no read error<br>
RECPR LIST: NOFI</span><br>
</div>
<span></span>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>uplapw2.def <br>
</div>
<div><br>
</div>
<div>
<div><span>10,'/scratch/U-SO.vectorsoup',
'unknown','unformatted',9000</span></div>
<div><span></span><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Can you please notice any other possible reason for
this ?</div>
<div><br>
</div>
<div>Thank you<br>
</div>
<span><br>
</span><br>
</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div id="ydp3352cb22yahoo_quoted_4383588789"
class="ydp3352cb22yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial,
sans-serif;font-size:13px;color:#26282a;">
<div> On Saturday, 23 March 2019, 11:12:20 am GMT-6,
<a class="moz-txt-link-rfc2396E" href="mailto:tran@theochem.tuwien.ac.at"><tran@theochem.tuwien.ac.at></a> wrote: </div>
<div><br>
</div>
<div><br>
</div>
<div>
<div dir="ltr">Hi,<br clear="none">
<br clear="none">
1st mistake: between lapw1 and lapw2 you need to execute
lapwso:<br clear="none">
x lapwso -orb -p<br clear="none">
<br clear="none">
2nd mistake: do not use "-orb" for lapw1 (during a SO
calculation,<br clear="none">
the orb potential is included in lapwso and not in lapw1):<br
clear="none">
x lapw1 -band -up -p<br clear="none">
x lapw1 -band -dn -p<br clear="none">
<br clear="none">
FT<br clear="none">
<br clear="none">
On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:<br
clear="none">
<br clear="none">
>Date: Sat, 23 Mar 2019 17:58:18<br clear="none">
>From: jayangani ranasinghe <<a shape="rect"
href="mailto:jayanganir@yahoo.com" rel="nofollow"
target="_blank" moz-do-not-send="true">jayanganir@yahoo.com</a>><br
clear="none">
>Reply-To: A Mailing list for WIEN2k users <<a
shape="rect"
href="mailto:wien@zeus.theochem.tuwien.ac.at"
rel="nofollow" target="_blank" moz-do-not-send="true">wien@zeus.theochem.tuwien.ac.at</a>><br
clear="none">
>To: "<a shape="rect"
href="mailto:Wien@zeus.theochem.tuwien.ac.at"
rel="nofollow" target="_blank" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a>"
<<a shape="rect"
href="mailto:Wien@zeus.theochem.tuwien.ac.at"
rel="nofollow" target="_blank" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a>><br
clear="none">
>Subject: [Wien] error in parallel lapw2
<div class="ydp3352cb22yqt6405840395"
id="ydp3352cb22yqtfd61431"><br clear="none">
><br clear="none">
>Dear developers and users.<br clear="none">
><br clear="none">
>I have completed a scf calculation with hubbard U
and SOC included using wien2k 18.2. I want to do
bandstructure calculation now. I am doing these
calculation<br clear="none">
>as batch job submission to a remote computer. I have
completed my scf in a parallel calculation.<br
clear="none">
><br clear="none">
>In the bandstructure calculation I am getting error
at lapw2 run. I saw at the beginning of case.output2up
that it says " Running LAPW2 in single processor<br
clear="none">
>mode" which is the reason to crash. But I have put
"-p" switch in my command. Bellow is the steps I tried.
First two commands completed without error. But I<br
clear="none">
>cannot figure out why lapw2 do not go to parallel
mode.<br clear="none">
><br clear="none">
><br clear="none">
>x lapw1 -band -orb -up -p<br clear="none">
>x lapw1 -band -orb -dn -p<br clear="none">
>x lapw2 -qtl -band -up -p -so<br clear="none">
><br clear="none">
><br clear="none">
>Can you please let me know how to solve this issue<br
clear="none">
><br clear="none">
>Thank you<br clear="none">
>Inoka<br clear="none">
><br clear="none">
></div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:1716994408.10470914.1553403354247@mail.yahoo.com">
</blockquote>
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