<div dir="ltr"><pre style="white-space:pre-wrap;color:rgb(0,0,0)">
<p class="MsoNormal">Dear wien users,</p>
<p class="MsoNormal">thank for your attention, based on your advise I checked “STDOUT“ and “parallel” files . Below is the details .</p>
<p class="MsoNormal"><b>STDOUT</b></p>
<p class="MsoNormal">.</p><p class="MsoNormal">.</p><p class="MsoNormal">.</p>
<p class="MsoNormal">STOP LAPW1 END</p><p class="MsoNormal"><span style="font-family:arial,sans-serif">real</span><span style="font-family:arial,sans-serif"> </span><span style="font-family:arial,sans-serif">0m5.669s</span><br></p><p class="MsoNormal">user 0m16.792s</p><p class="MsoNormal">sys 0m0.992s</p><p class="MsoNormal">STOP LAPW2 - FERMI; weighs written</p><p class="MsoNormal">STOP STOP LAPW2 END</p><p class="MsoNormal">LAPW2 END</p><p class="MsoNormal">STOP LAPW2 END</p><p class="MsoNormal">STOP LAPW2 END</p><p class="MsoNormal"><span style="font-family:arial,sans-serif">real</span><span style="font-family:arial,sans-serif"> </span><span style="font-family:arial,sans-serif">0m1.812s</span><br></p><p class="MsoNormal">user 0m2.188s</p><p class="MsoNormal">sys 0m0.432s</p><p class="MsoNormal">STOP LAPW2 END</p><p class="MsoNormal">STOP LAPW2 END</p><p class="MsoNormal">STOP LAPW2 END</p><p class="MsoNormal">STOP LAPW2 END</p><p class="MsoNormal"><span style="font-family:arial,sans-serif">real</span><span style="font-family:arial,sans-serif"> </span><span style="font-family:arial,sans-serif">0m1.782s</span><br></p><p class="MsoNormal">user 0m2.164s</p><p class="MsoNormal">sys 0m0.448s</p>
<p class="MsoNormal">At line 332 of file sumpara.f (unit = 10, file = 'LaXX.dmatup_1')</p><p class="MsoNormal">Fortran runtime error: Bad integer for item 1 in list input</p><p class="MsoNormal">cp: cannot stat ‘.in.tmp’: No such file or directory</p><p class="MsoNormal"><span style="font-family:arial,sans-serif">>;</span><span style="font-family:arial,sans-serif"> </span><span style="font-family:arial,sans-serif">stop error</span><br></p>
<p class="MsoNormal"><br></p><p class="MsoNormal"><b>:parallel </b></p><p class="MsoNormal">.</p><p class="MsoNormal">.</p>
<p class="MsoNormal">starting parallel lapw1 at Sat Jan 2 12:24:24 IRST 2016</p><p class="MsoNormal">vHost3 vHost3 vHost3 vHost3(4) vHost4 vHost4 vHost4 vHost4(4) Summary of lapw1para:</p><p class="MsoNormal">
vHost3 k=0 user=0
wallclock=240</p><p class="MsoNormal">
vHost4 k=0 user=0
wallclock=240</p><p class="MsoNormal"><;- done at Sat Jan 2 12:24:36 IRST 2016</p><p class="MsoNormal">-----------------------------------------------------------------</p><p class="MsoNormal">starting parallel lapw1 at Sat Jan 2 12:24:38 IRST 2016</p>
<p class="MsoNormal">vHost3 vHost3 vHost3 vHost3(4) vHost4 vHost4 vHost4 vHost4(4) Summary of lapw1para:</p><p class="MsoNormal">
vHost3 k=0 user=0
wallclock=240</p><p class="MsoNormal">
vHost4 k=0 user=0
wallclock=240</p><p class="MsoNormal"><;- done at Sat Jan 2 12:24:50 IRST 2016</p><p class="MsoNormal">-----------------------------------------------------------------</p><p class="MsoNormal">->; starting Fermi on wien2kServer at Sat Jan 2 12:24:54 IRST 2016</p>
<p class="MsoNormal">->; starting parallel lapw2 at Sat Jan 2 12:24:54 IRST 2016</p>
<p class="MsoNormal"> vHost3</p>
<p class="MsoNormal"> vHost4</p><p class="MsoNormal">
Summary of lapw2para:</p><p class="MsoNormal">
vHost3 user=0 wallclock=0</p><p class="MsoNormal">
vHost4 user=0 wallclock=0</p>
<p class="MsoNormal"><;- done at Sat Jan 2 12:24:58 IRST 2016</p>
<p class="MsoNormal">->; starting sumpara 2 on wien2kServer at Sat Jan 2 12:24:59 IRST 2016</p>
<p class="MsoNormal">** LAPW2 crashed at Sat Jan 2 12:25:00 IRST 2016</p>
<p class="MsoNormal">** check ERROR FILES!</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">I will be glad to know your suggestion</p><p class="MsoNormal"><br></p><p class="MsoNormal">thanks </p>
<span style="color:rgb(34,34,34);font-family:Calibri,sans-serif;font-size:14.6667px;line-height:16.8667px;white-space:normal">H. Jamnejad</span>
</pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><b style="font-family:'Times New Roman';font-size:medium;white-space:normal"><br></b></pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><b style="font-family:'Times New Roman';font-size:medium;white-space:normal">Gavin Abo</b><span style="font-family:'Times New Roman';font-size:medium;white-space:normal"> </span><a href="mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien%5D%20Error%20in%20lapw2%20running%20in%20the%20LDA%2BU%20calculation%20in%0A%20parallel%20mode&In-Reply-To=%3C568708A7.8010405%40crimson.ua.edu%3E" title="[Wien] Error in lapw2 running in the LDA+U calculation in parallel mode" style="font-family:'Times New Roman';font-size:medium;white-space:normal">gsabo at crimson.ua.edu </a><br style="font-family:'Times New Roman';font-size:medium;white-space:normal"><i style="font-family:'Times New Roman';font-size:medium;white-space:normal">Sat Jan 2 00:15:51 CET 2016</i><br></pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)">Since the crash happens in lapw2, in the lapw2para_lapw script file, it
looks like messages might be written to the .time2_*, .stdout2_*, or
:<i>parallel files depending on the settings in your parallel_options and
</i>.machines file. So you could try checking for error messages in these
files with something like:
cat .time2_*
cat .stdout2_*
cat :parallel
You might also have to run the last command given in the :log file by
itself or look into the input/output files for the program (refer to
'Table 4.3: Input and output files of main programs in an SCF cycle' in
the WIEN2k usersguide) that crashed to determine the cause of the error
[
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-December/011904.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-December/011904.html</a>
].
Based on reports of the "Error in SUMPARA" before [
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-June/009291.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-June/009291.html</a> ,
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05637.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05637.html</a>
], it might happen if a case.scf2* file cannot be found.</pre><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">hassan jamnejad</b> <span dir="ltr"><<a href="mailto:hassan.jamnejad@gmail.com">hassan.jamnejad@gmail.com</a>></span><br>Date: Fri, Jan 1, 2016 at 11:44 PM<br>Subject: Error in lapw2 running in the LDA+U calculation in parallel mode<br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><br><br><div dir="ltr"><p class="MsoNormal">Dear Prof. Peter Blaha,<br>
<br>
I want to do a LDA+U calculation for a compound, First I ran SCF calculation
using 4 x 8 (= 32 processors) in my <a name="151fed387741601b___DdeLink__88_1609830577">cluster</a>
. But the job terminates with the following errors <br>
<br>
</p>
<h3><span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif;font-weight:normal">in dayfile:</span></h3>
<p><i><span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif">** LAPW2 crashed!</span></i></p>
<p><i><span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif">1.6u
3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w</span></i></p>
<p><i><span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif">error:
command
/home/pars/wien2k/13.1/lapw2para -up uplapw2.def failed</span></i><span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif"><br>
<br>
</span></p>
<p class="MsoNormal">in Lapw2.error file:<br>
<i>** testerror: Error in Parallel LAPW2</i></p>
<p><span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif">in
upsumpara.error file:</span></p>
<p><i><span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif">Error
in SUMPARA<br>
<br>
</span></i></p>
<span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif">in the same time if I run
LDA+U calculation in serial mode the SCF
calculation was run successfully. Also when
I just run LDA calculation in parallel mode the SCF
calculation was run successfully too. This means neither LDA+U
calculation nor parallel calculation have problem. Meanwhile I searched in the
mail list. I found some similar errors, but I </span><span><span style="font-size:11pt;line-height:115%;font-family:Arial,sans-serif;color:rgb(84,84,84);background-image:initial;background-repeat:initial">could</span></span><span style="font-size:11pt;line-height:115%;font-family:Calibri,sans-serif"> not find my answer. Please suggest me how to rectify
above errors?<br>
<br>
Thanks in advance<br>
<br>
Regards<br>
H. Jamnejad
</span></div>
</div><br></div>