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<p>Well, the important files (output and error log files from slurm,
the dayfile and all error files, .machines) are not present.</p>
<p>Also, in this way it is nearly impossible to see which files are
recent and which are older ones.</p>
<p><br>
</p>
<p>The scripts are so complicated, that I cannot follow them ....
Why are you linking all wien-executables ?? You can set a PATH (in
case the environment is not transferred).<br>
</p>
<p><br>
</p>
<p>Anyway, in the files I found some lapw1.error_SAVED file . It
contains</p>
<p><br>
</p>
<p> 'SELECT' - E-bottom -520.00000 E-top 1.94197 <br>
</p>
<table data-hpc="" class="highlight tab-size js-file-line-container
js-code-nav-container js-tagsearch-file" data-tab-size="8"
data-paste-markdown-skip="" data-tagsearch-lang=""
data-tagsearch-path="theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/lapw1.error_SAVED">
<tbody>
<tr>
<td id="LC1" class="blob-code blob-code-inner js-file-line">'SELECT'
- no energy limits found for atom 2 L= 0 </td>
</tr>
<tr>
</tr>
</tbody>
</table>
<p></p>
<p><br>
</p>
<p>I don't know if this is from the serial or parallel run, but in
any case, this error has nothing to do with parallelization.</p>
<p>Either you used a different case.in1 file or .... ?<br>
</p>
<p><br>
</p>
<p>The error you reported is a follow up error because lapw1 did not
run properly, at least, this energy_1 file should be produced by
lapw1.</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 20.06.2023 um 10:18 schrieb Ilias
Miroslav, doc. RNDr., PhD.:<br>
</div>
<blockquote type="cite"
cite="mid:VI1PR0702MB35665E7919899C8BCEDBCCD7F75CA@VI1PR0702MB3566.eurprd07.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<font size="2">Hello,</font></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<font size="2">I am able to run serial SCF via SLURM<br>
</font></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
<a
href="https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.01"
id="LPlnk237123" moz-do-not-send="true"
class="moz-txt-link-freetext">https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.01</a></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
but when trying parallel</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted1">
<a
href="https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.02"
id="LPNoLPOWALinkPreview" moz-do-not-send="true"
class="moz-txt-link-freetext">https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.02</a>
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
I get <span style="font-family:monospace"><span style="color:
rgb(255, 255, 255); background-color: rgb(0, 0, 0);"
class="ContentPasted2">lapw2.error</span><br
class="ContentPasted2">
</span><br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
<span style="font-family:monospace" class="ContentPasted3"><span
style="color: rgb(0, 0, 0); background-color: rgb(255, 255,
255);" class="ContentPasted3">'LAPW2' - can't open unit: 30
</span><br
class="ContentPasted3">
'LAPW2' - filename: LvO2onQg.energy_1
<br class="ContentPasted3">
** testerror: Error in Parallel LAPW2<br
class="ContentPasted3">
<br class="ContentPasted3">
</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
The file "<span style="font-family:monospace"
class="ContentPasted3 ContentPasted4">LvO2onQg.energy</span>"
is correct in serial mode.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
Seems that <span style="font-family:monospace"
class="ContentPasted3 ContentPasted6">
LvO2onQg.energy_1</span> file is not produces in parallel run
?<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted5">
All files are <a
href="https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg"
id="LPNoLPOWALinkPreview_1" moz-do-not-send="true"
class="moz-txt-link-freetext">
https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg</a><br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted5">
Best,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted5">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted5">
Miro<br>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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