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<p>Your job script below seems to missing scripting to create a
.machines file on the fly. So parallel calculations won't work if
a .machines file is not created according the FAQ [1] and WIEN2k
18.2 usersguide [2].</p>
<p>However, without a .machines file, the '-p' should be ignored by
runsp, so it will probably run just fine as serial calculation
with that job script below. Though, you have to check the
case.dayfile and standard output/error file(s) to see if it ran
well or not.</p>
<p>The default standard output/error file name is of the format
slurm-%A_%a.out or slurm-%j.out unless you specify your own
filename using the --output and --error options [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="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[3] <a class="moz-txt-link-freetext" href="https://slurm.schedmd.com/sbatch.html#lbAE">https://slurm.schedmd.com/sbatch.html#lbAE</a><br>
<p><br>
</p>
<div class="moz-cite-prefix">On 10/17/2018 9:19 AM, shaymlal
dayananda wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1453223865.292086.1539789599377@mail.yahoo.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:16px">
<div class="qtdSeparateBR"><br>
<br>
</div>
<div class="yahoo_quoted"
id="yui_3_16_0_ym19_1_1539772736272_20755" style="display:
block;">
<div style="font-family: times new roman, new york, times,
serif; font-size: 16px;"
id="yui_3_16_0_ym19_1_1539772736272_20754">
<div style="font-family: HelveticaNeue, Helvetica Neue,
Helvetica, Arial, Lucida Grande, sans-serif; font-size:
16px;" id="yui_3_16_0_ym19_1_1539772736272_20753"><br>
<div class="y_msg_container"
id="yui_3_16_0_ym19_1_1539772736272_20762">
<div id="yiv4021297702">
<div id="yui_3_16_0_ym19_1_1539772736272_20761">
<div
style="color:#000;background-color:#fff;font-family:times
new roman, new york, times, serif;font-size:16px;"
id="yui_3_16_0_ym19_1_1539772736272_20760">
<div
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4628">Dear
developers and users</div>
<div
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4740"><br>
</div>
<div
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4741"
dir="ltr">I have a problem regarding the job
script used to send the calculation to the
queuing system. I know that the formal job
script for SRUM system is similar to the one
provided in the link here. <a rel="nofollow"
target="_blank"
href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_5013"
class="yiv4021297702" moz-do-not-send="true">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a></div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4810"><br>
</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_5001">However
the job runs with a simple script as below. Can
someone tell me if there is anything wrong with
the results from the second script?</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4946"><br>
</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4912"><i
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4971">#!/bin/bash<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4935">
#SBATCH --nodes=1<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4937">
#SBATCH --ntasks-per-node=8<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4938">
#SBATCH --mem=1000<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4939">
#SBATCH --time=00-04:00 # time
(DD-HH:MM)<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4940">
<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4941">
module use /home/$USER/modulefiles<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4942">
module load wien2k/18.2<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4943">
<br
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4944">
runsp_lapw -p -i 40 -ec 0.0001</i><br>
</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4945"><br>
</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4972"><br>
</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4969"><br>
</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4970"><br>
</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4911">Thank
you for your attention</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4877"><br>
</div>
<div dir="ltr"
id="yiv4021297702yui_3_16_0_ym19_1_1539772736272_4910">Daya<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:1453223865.292086.1539789599377@mail.yahoo.com">
</blockquote>
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