<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>It looks like the initialization finished okay in single mode as
I see "init_lapw finished ok" in the image.<br>
</p>
<p>The "PBS_NODEFILE: Undefined variable" indicates a problem with
your parallel setup or an Linux environment setup issue.</p>
<p>There might be a problem with how you setup your jobs file to
create the .machines file on the fly for mpi parallel.</p>
<p>If you are using w2web, there may be a problem with the script
file that you have used.</p>
<p>On some systems, there may be a statement that you have to add to
your job script so that the environment variables are propagated [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15985.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15985.html</a>
].<br>
</p>
Clusters for mpi calculations are specialized (i.e., have unique
hardware and software). So it is best to talk to your local
Information Technology expert (administer or Help Desk) for you
cluster to have them help you setup your job script or w2web
execution script. Your local IT expert and you may want to refer to
the WIEN2k usersguide as well as the following two links:<br>
<br>
<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>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html</a><br>
<br>
<div class="moz-cite-prefix">On 4/21/2018 12:54 PM, Ashwani Kumar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGKDLM7aAmg60HRLN3wxaG7udG8RHSK_6vTn3YdgVB0Ggtz0=w@mail.gmail.com">
<div dir="ltr">
<div class="gmail_quote">
<div dir="ltr">
<div>Hi, </div>
<div>Created Hafnia 2*2*2 P-type supercell. Called super
struct file to StructGen in the interface. Split one atom
of Hf from equivalency, changed its Z, Symbol (Ta), saved
struct file (wanted to keep dope level <font size="3"
face="Calibri" color="#000000">≤1%)<font size="3"
face="Times New Roman" color="#000000">.
Initialization executed, hangs at NN program (for 2
days), stop with the error. Redone supercell
formation. .machine file was prepared for parallel
execution. Initialization successful but dstart ran in
single mode. </font><br>
</font></div>
</div>
</div>
</div>
</blockquote>
</body>
</html>