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<p>Yes, for both k-point parallel and mpi parallel you need "-p".</p>
<p>Do not use "mpirun run_lapw ....." in your job script. Use
"run_lapw -p ....." which will itself run the "mpirun" or another
mpi launcher that you have set in siteconfig.</p>
<p>For mpi parallel [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00985.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00985.html</a>
, <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/ecss_hliu_051012.pdf">http://www.wien2k.at/reg_user/faq/ecss_hliu_051012.pdf</a> (slide
7)], you need to change your job script to output for example:</p>
granularity:1<br>
lapw0:c021:28<br>
1:c021:28<br>
extrafine:1
<p>You might try the LSF job script or program your script based on
the script in the post at:</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01612.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01612.html</a><br>
</p>
<br>
<div class="moz-cite-prefix">On 6/3/2019 2:45 AM, 踢球者 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_763D0F9587FAECA4B3C0206A461F2203CB08@qq.com">
<meta http-equiv="content-type" content="text/html;
charset=gb18030">
<div><font size="2">Dear wien2k experts,</font></div>
<div><font size="2"><br>
</font></div>
<div><font size="2">I am using version 18.2 of wien2k on computer
cluster of our group (LSF job management), the installation of
wien2k is OK (including the fine grained parallelization)
because of no error message in compile.msg. Now, I can run
K-point parallel, I am lack of the knowledge about shell
and the script is asking from g</font><span style="font-size:
14px;">ood-hearted person.</span></div>
<div><font size="2"><br>
</font></div>
<div><font size="2">The "on the fly" .machines file is generated
by the following in the script:</font></div>
<div><font size="2"><br>
</font></div>
<div>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">#make
.machines file</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="background-color: rgb(255, 255, 255);"><font size="2"><span
style="font-variant-ligatures: no-common-ligatures;">echo</span><span
style="font-variant-ligatures: no-common-ligatures"> </span><span
style="font-variant-ligatures: no-common-ligatures;">'</span><span
style="font-variant-ligatures: no-common-ligatures">granularity:1</span><span
style="font-variant-ligatures: no-common-ligatures;">'</span><span
style="font-variant-ligatures: no-common-ligatures"> </span><span
style="font-variant-ligatures: no-common-ligatures;">></span><span
style="font-variant-ligatures: no-common-ligatures;">.machines</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="background-color: rgb(255, 255, 255);"><font size="2"><span
style="font-variant-ligatures: no-common-ligatures;">echo</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures;">"</span><span
style="font-variant-ligatures: no-common-ligatures;">lapw0:</span><span
style="font-variant-ligatures: no-common-ligatures;">"</span><span
style="font-variant-ligatures: no-common-ligatures">`</span><span
style="font-variant-ligatures: no-common-ligatures;">echo</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures">$LSB_HOSTS</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures">|cut
-d</span><span style="font-variant-ligatures:
no-common-ligatures;">"</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures;">"</span><span
style="font-variant-ligatures: no-common-ligatures">
-f1`</span><span style="font-variant-ligatures:
no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures;">>></span><span
style="font-variant-ligatures: no-common-ligatures;">
.machines</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="background-color: rgb(255, 255, 255);"><font size="2"><span
style="font-variant-ligatures: no-common-ligatures;">for</span><span
style="font-variant-ligatures: no-common-ligatures;"> i
</span><span style="font-variant-ligatures:
no-common-ligatures;">in</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures">`</span><span
style="font-variant-ligatures: no-common-ligatures;">echo</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures">$LSB_HOSTS`</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">do</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="background-color: rgb(255, 255, 255);"><font size="2"><span
style="font-variant-ligatures: no-common-ligatures">
</span><span style="font-variant-ligatures:
no-common-ligatures;">echo</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures;">"</span><span
style="font-variant-ligatures: no-common-ligatures;">1:</span><span
style="font-variant-ligatures: no-common-ligatures;">"</span><span
style="font-variant-ligatures: no-common-ligatures;">$i</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures;">>></span><span
style="font-variant-ligatures: no-common-ligatures">
.machines</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">done</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="background-color: rgb(255, 255, 255);"><font size="2"><span
style="font-variant-ligatures: no-common-ligatures;">echo</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures;">'</span><span
style="font-variant-ligatures: no-common-ligatures;">extrafine:1</span><span
style="font-variant-ligatures: no-common-ligatures;">'</span><span
style="font-variant-ligatures: no-common-ligatures;"> </span><span
style="font-variant-ligatures: no-common-ligatures;">>></span><span
style="font-variant-ligatures: no-common-ligatures;">.machines</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="background-color: rgb(255, 255, 255);"><span
style="font-variant-ligatures: no-common-ligatures;"><font
size="2"><br>
</font></span></span></p>
<p style="margin: 0px; line-height: normal;"><font size="2">As
a example, if I use one node (28 core), the .machines file
is as following:</font></p>
<p style="margin: 0px; line-height: normal;"><font size="2"><br>
</font></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">granularity:1</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">lapw0:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">extrafine:1</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2"><br>
</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2">The
K-point parallel is OK.</font></span></p>
<p style="margin: 0px; line-height: normal;"><span
style="font-variant-ligatures: no-common-ligatures;
background-color: rgb(255, 255, 255);"><font size="2"><br>
</font></span></p>
<p style="margin: 0px; line-height: normal;"><font size="2">Now
I have to use the MPI parallel, I can not find
the corresponding script using on LSF job management system.
After reading the 5.5 chapter of UG several times and the
GAQ page
(<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>), I
was really confused. I don't know what the content should be
in .machines files, not to mention the script. </font><span
style="font-size: small;">Unluckily, I get no help from the
cluster engineer.</span></p>
<p style="margin: 0px; line-height: normal;"><font size="2"><br>
</font></p>
<p style="margin: 0px; line-height: normal;"><font size="2">Does
the command "mpirun run_lapw ....." launch the job?
Should the "-p" option be used ?</font></p>
<p style="margin: 0px; line-height: normal;"><font size="2"><br>
</font></p>
<p style="margin: 0px; line-height: normal;"><font size="2">I
believe that there is no big differences on same
job management system. I can't find the script </font><span
style="font-size: small;">using on LSF job management system</span><span
style="font-size: small;"> in mail-listing and I know that
prof. Peter Blaha is bored with similar questions.</span></p>
<p style="margin: 0px; line-height: normal;"><font size="2"><br>
</font></p>
<p style="margin: 0px; line-height: normal;"><font size="2">Here,
I just want someone can share MPI parallel script
on LSF job management system with me, I highly appreciated
that. </font></p>
</div>
<div><font size="2"><br>
</font></div>
<div><font editorwarp__="1" style="display: inline; color: rgb(0,
0, 0); background-color: rgba(0, 0, 0, 0); font-weight:
normal; font-style: normal;" size="2">
<p style="margin: 0px; line-height: normal; color: rgb(0, 0,
0); background-color: rgba(0, 0, 0, 0); display: block;
font-weight: normal; font-style: normal;">Looking forward to
your reply.</p>
</font></div>
<div><font size="2"><br>
</font></div>
<div><font size="2">regards,</font></div>
<div><font size="2"><br>
</font></div>
<div><font size="2">Min Lin, </font></div>
<div><font size="2">phd student in China, Xiamen university,
department of chemistry.</font></div>
<div><font size="2">E-mail address: <a class="moz-txt-link-abbreviated" href="mailto:2236673859@qq.com">2236673859@qq.com</a></font></div>
</blockquote>
<blockquote type="cite"
cite="mid:tencent_763D0F9587FAECA4B3C0206A461F2203CB08@qq.com">
</blockquote>
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