<!DOCTYPE html>
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>No, not really.</p>
<p>lapw0 writes only to :parallel_lapw0 <br>
</p>
<p>susi:/area51/WIEN2k_23> grep 'starting parallel' *_lapw<br>
dstartpara_lapw:echo "starting parallel dstart at `date`"<br>
dstartpara_lapw:echo "starting parallel dstart at `date`"
>>$log<br>
hfpara_lapw:echo "-> "starting parallel hf$cmplx at `date`
>>$log<br>
irreppara_lapw:echo "-> "starting parallel irrep at `date`
>>$log<br>
lapw0para_lapw:echo "starting parallel lapw0 at `date`"<br>
lapw0para_lapw:echo "starting parallel lapw0 at `date`"
>>$log<br>
lapw1para_lapw:echo "starting parallel lapw1 at `date`"<br>
lapw1para_lapw:echo "starting parallel lapw1 at `date`"
>>$log<br>
lapw1para_lapw:echo "-> starting parallel LAPW1 jobs at
`date`"<br>
lapw2para_lapw:echo "-> "starting parallel lapw2$cmplx at
`date` >>$log<br>
lapwdmpara_lapw:echo "-> "starting parallel lapwdm$cmplx at
`date` >>$log<br>
lapwsopara_lapw:echo "-> "starting parallel lapwso at `date`
>>$log<br>
nlvdwpara_lapw:echo "starting parallel nlvdw at `date`"<br>
nlvdwpara_lapw:echo "starting parallel nlvdw at `date`"
>>$log<br>
opticpara_lapw:echo "-> "starting parallel optic at `date`
>>$log<br>
</p>
<p>and</p>
<p>susi:/area51/WIEN2k_23> grep 'done at' *_lapw<br>
dstartpara_lapw:echo "<- " done at `date`>>$log<br>
hfpara_lapw:echo "<- "done at `date` >>$log<br>
hfpara_lapw:echo "<- "done at `date` >>$log<br>
irreppara_lapw:echo "<- "done at `date` >>$log<br>
irreppara_lapw:echo "<- "done at `date` >>$log<br>
lapw0para_lapw:echo "<- " done at `date`>>$log<br>
lapw1para_lapw:echo "<- " done at `date`>>$log<br>
lapw2para_lapw:echo "<- "done at `date` >>$log<br>
lapw2para_lapw:echo "<- "done at `date` >>$log<br>
lapwdmpara_lapw:echo "<- "done at `date` >>$log<br>
lapwsopara_lapw:echo "<- "done at `date` >>$log<br>
lapwsopara_lapw:echo "<- "done at `date` >>$log<br>
nlvdwpara_lapw:echo "<- " done at `date`>>$log<br>
opticpara_lapw:echo "<- "done at `date` >>$log<br>
opticpara_lapw:echo "<- "done at `date`<br>
opticpara_lapw:echo "<- "done at `date` >>$log<br>
</p>
<p>where log is set as:</p>
<p>susi:/area51/WIEN2k_23> grep 'set log' *_lapw<br>
checkparam_lapw:set logfile = checkparam.log<br>
dstartpara_lapw:set log = :parallel_dstart<br>
hfpara_lapw:set log = :parallel<br>
init_lapw:set logfile = :log<br>
init_so_lapw:set logfile = :log<br>
init_w2w_lapw:set logfile = :log<br>
irreppara_lapw:set log = :parallel<br>
kill_w2web_lapw:set logpid="$tmp_dir/w2web.pid.$$"<br>
kill_w2web_lapw:set logpid1=`cat $logpid`<br>
lapw0para_lapw:set log = :parallel_lapw0<br>
lapw1para_lapw:set log = :parallel<br>
</p>
<p>.....<br>
</p>
<p>-------------------------------</p>
<p>I agree, the :parallel* files are a bit confusing. If you monitor
the scf cycle, I'd concentrate at case.dayfile, although the
dayfile gets overwritten by a new scf cycle.</p>
<p>Regards<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 02.05.2024 um 17:47 schrieb Straus,
Daniel B:<br>
</div>
<blockquote type="cite"
cite="mid:SA3PR03MB74654BDD52799D1AA096A024D1182@SA3PR03MB7465.namprd03.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<meta name="Generator"
content="Microsoft Word 15 (filtered medium)">
<style>@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:11.0pt;
font-family:"Calibri",sans-serif;
mso-ligatures:standardcontextual;}span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Calibri",sans-serif;
color:windowtext;}.MsoChpDefault
{mso-style-type:export-only;}div.WordSection1
{page:WordSection1;}</style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
<div class="WordSection1">
<p class="MsoNormal">Hi,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I’m running ver 23.2 on a SLURM-managed
cluster. I’ve been looking at the :parallel file for job step
timing to optimize performance.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I think there is a minor bug in the output,
where it refers to lapw0 as lapw1.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Here is relevant text from a :parallel
file:<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:.5in">starting parallel
lapw1 at Wed May 1 16:25:39 CDT 2024<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> 2 <- done at
Wed May 1 16:25:52 CDT 2024<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> 3
-----------------------------------------------------------------<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> 4 starting
parallel lapw1 at Wed May 1 16:26:18 CDT 2024<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> 5
cypress01-029 cypress01-029 cypress01-029 cypress01-029
cypress01-029 cypress01-029 cypress01-029 cypress01-029 cyp<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> ress01-029(3)
0.019u 0.056s 23:55.17 0.0% 0+0k 0+8io 0pf+0w<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> 6
cypress01-031 cypress01-031 cypress01-031 cypress01-031
cypress01-031 cypress01-031 cypress01-031 cypress01-031 cyp<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> ress01-031(2)
0.031u 0.053s 40:08.71 0.0% 0+0k 0+16io 0pf+0w<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> 7
cypress01-032 cypress01-032 cypress01-032 cypress01-032
cypress01-032 cypress01-032 cypress01-032 cypress01-032 cyp<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> ress01-032(2)
0.025u 0.066s 56:58.72 0.0% 0+0k 0+16io 0pf+0w<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> 8
cypress01-036 cypress01-036 cypress01-036 cypress01-036
cypress01-036 cypress01-036 cypress01-036 cypress01-036 cyp<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> ress01-036(2)
0.032u 0.067s 1:13:47.00 0.0% 0+0k 0+16io 0pf+0w<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"> 9 Summary of
lapw1para:<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">10
cypress01-029 k=3 user=0.019
wallclock=1435.17<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">11
cypress01-031 k=2 user=0.031
wallclock=2408.71<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">12
cypress01-032 k=2 user=0.025
wallclock=3418.72<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">13
cypress01-036 k=2 user=0.032 wallclock=73<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">14 <- done at
Wed May 1 17:40:07 CDT 2024<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">15
-----------------------------------------------------------------
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The first “lapw1” should be lapw0.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">A separate file called :parallel_lapw0 is
also generated. This refers to lapw0 correctly.<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">starting parallel
lapw0 at Wed May 1 16:25:52 CDT 2024<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">2 <- done at
Wed May 1 16:26:18 CDT 2024<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">3
-----------------------------------------------------------------<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">4 starting
parallel lapw0 at Wed May 1 18:55:36 CDT 2024<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">5 <- done at
Wed May 1 18:56:00 CDT 2024<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in">6
-----------------------------------------------------------------<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
<p class="MsoNormal">Perhaps this is as intended, though I got
confused by it.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal"> <span style="mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal">Daniel Straus<o:p></o:p></p>
<p class="MsoNormal">Assistant Professor<o:p></o:p></p>
<p class="MsoNormal">Department of Chemistry<o:p></o:p></p>
<p class="MsoNormal">Tulane University<o:p></o:p></p>
<p class="MsoNormal">5088 Percival Stern Hall<o:p></o:p></p>
<p class="MsoNormal">6400 Freret Street<o:p></o:p></p>
<p class="MsoNormal">New Orleans, LA 70118<o:p></o:p></p>
<p class="MsoNormal">(504) 862-3585<o:p></o:p></p>
<p class="MsoNormal"><a href="http://straus.tulane.edu/"
moz-do-not-send="true"><span style="color:#0563C1">http://straus.tulane.edu/</span></a><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</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>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
-------------------------------------------------------------------------</pre>
</body>
</html>