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<p>If you have a look at [1], it can be seen that different cluster
systems have different commands for job submission.</p>
<p>I did not see it clearly shown in your post how the job was
submitted, for example did you maybe use something similar to that
at [2]:</p>
<p>$ sbatch MyJobScript.sh<br>
</p>
<p><b>What command creates your .machines file?</b><br>
</p>
<p>In your MyJobScript.sh below, I'm not seeing any lines that
create a .machines file.<br>
</p>
<font color="#808080">MyJobScript.sh<br>
--------------------------------------------------------------------------------------------------------<br>
#!/bin/sh<br>
#SBATCH -J test #job name<br>
#SBATCH -p 44core #partition name<br>
#SBATCH -N 1 #node<br>
#SBATCH -n 18 #core<br>
#SBATCH -o %x.o%j<br>
#SBATCH -e %x.e%j<br>
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so #Do not change
here!!<br>
srun ~/soft/qe66/bin/pw.x < case.in > case.out<br>
--------------------------------------------------------------------------------------------------------
</font>
<p><font color="#808080">The available jobs files on FAQs are not
working. They give me<br>
.machine0 .machines .machines_current files
only wherein .machines has # and the other two are empty.</font><br>
</p>
<p>In the Slurm documentation at [3], it looks like there is
variable for helping creating a list of nodes on the fly that
would need to be written to the .machines file:</p>
<p>SLURM_JOB_NODELIST (and SLURM_NODELIST for backwards
compatibility)<br>
</p>
<p>I'm not seeing this in your MyJobScript.sh like that seen in
other job scripts found on the Internet, for example [4-7].<br>
</p>
[1] <a class="moz-txt-link-freetext"
href="https://slurm.schedmd.com/rosetta.pdf">https://slurm.schedmd.com/rosetta.pdf</a><br>
[2] <a class="moz-txt-link-freetext"
href="https://hpc-uit.readthedocs.io/en/latest/jobs/examples.html">https://hpc-uit.readthedocs.io/en/latest/jobs/examples.html</a><br>
[3] <a class="moz-txt-link-freetext"
href="https://slurm.schedmd.com/sbatch.html">https://slurm.schedmd.com/sbatch.html</a><br>
[4] <a class="moz-txt-link-freetext"
href="https://itp.uni-frankfurt.de/wiki-it/index.php/Wien2k">https://itp.uni-frankfurt.de/wiki-it/index.php/Wien2k</a><br>
[5]
<a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15511.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15511.html</a><br>
[6]
<a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07097.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07097.html</a><br>
[7] <a class="moz-txt-link-freetext"
href="https://www.nsc.liu.se/software/installed/tetralith/wien2k/">https://www.nsc.liu.se/software/installed/tetralith/wien2k/</a>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/13/2020 3:37 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZDsok2MALZ-gXM0T2zbwN7R0=_60sf1w_+v8EO_THzE0w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">
<div>N.B., example mid-term questions:
<div dir="auto">1. What SBATCH command will give you 3 nodes?</div>
<div dir="auto">2. What command creates your .machines file?</div>
<div dir="auto">3. What are your fastest and slowest nodes?</div>
<div dir="auto">4. Which nodes have the best communications.</div>
<div dir="auto"><br>
</div>
<div dir="auto">N.B., please don't post your answers -- just
understand!<br>
<br>
<div data-smartmail="gmail_signature" dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a></div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Nov 13, 2020,
04:21 Laurence Marks <<a
href="mailto:laurence.marks@gmail.com"
moz-do-not-send="true">laurence.marks@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="auto">Much of what you are requesting is
problem/cluster specific, so there is no magic answer --
it will vary. Suggestions:
<div dir="auto">1) Read the UG sections on .machines and
parallel operation.</div>
<div dir="auto">2) Read the man page for your cluster
job command (srun)</div>
<div dir="auto">3) Reread the UG sections.</div>
<div dir="auto">4) Read the example scripts, and
understand (lookup) all the commands so you know what
they are doing.</div>
<div dir="auto"><br>
</div>
<div dir="auto">It is really not that complicated. If
you cannot master this by yourself, I will wonder
whether you are in the right profession.<br>
<br>
<div data-smartmail="gmail_signature" dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen,
and to think what nobody else has thought", Albert
Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu"
target="_blank" rel="noreferrer"
moz-do-not-send="true">www.numis.northwestern.edu</a></div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Nov 13, 2020,
03:24 Dr. K. C. Bhamu <<a
href="mailto:kcbhamu85@gmail.com" target="_blank"
rel="noreferrer" moz-do-not-send="true">kcbhamu85@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Dear
All</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I
need your extensive help.</div>
<div class="gmail_default" style="font-size:large">I
have tried to provide full details that can help
you understand my requirement. In case I have
missed something, please let me know.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I
am looking for a job file for our cluster. The
available jobs files on FAQs are not working. They
give me</div>
<div class="gmail_default" style="font-size:large">.machine0
.machines .machines_current
files only wherein .machines has # and the other
two are empty.<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">The
script that is working fine for Quantum Espresso
for 44core partition is below</div>
<div class="gmail_default" style="font-size:large">#!/bin/sh<br>
#SBATCH -J test #job name<br>
#SBATCH -p 44core #partition name<br>
#SBATCH -N 1 #node<br>
#SBATCH -n 18 #core<br>
#SBATCH -o %x.o%j<br>
#SBATCH -e %x.e%j<br>
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so #Do
not change here!!<br>
srun ~/soft/qe66/bin/pw.x < <a
href="https://urldefense.com/v3/__http://case.in__;!!Dq0X2DkFhyF93HkjWTBQKhk!GAoAiAGPo-P9rf1ZIm9YcQa-sF1GVFoIXYQ5SUQSFmUQH3oCvMobKrJ6gbDtT98andJs2Q$"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">case.in</a> > case.out<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I
have compiled Wien2k_19.2 on the Centos
queuing system which has the head node of Centos
kernel Linux 3.10.0-1127.19.1.el7.x86_64.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I
used compilers_and_libraries_2020.2.254 ,
fftw-3.3.8 , libxc-4.34 for the installation.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">The
details of the nodes that I can use are as follows
(I can login into these nodes with my user
password):</div>
<div class="gmail_default" style="font-size:large">NODELIST
NODES PARTITION STATE CPUS S:C:T MEMORY
TMP_DISK WEIGHT AVAIL_FE REASON </div>
<div class="gmail_default" style="font-size:large">elpidos
1 master idle 4 4:1:1
15787 0 1 (null) none
<br>
node01 1 72core allocated 72
72:1:1 515683 0 1 (null) none
<br>
node02 1 72core allocated 72
72:1:1 257651 0 1 (null) none
<br>
node03 1 72core allocated 72
72:1:1 257651 0 1 (null) none
<br>
node09 1 44core mixed 44
44:1:1 128650 0 1 (null) none
<br>
node10 1 44core mixed 44
44:1:1 128649 0 1 (null) none
<br>
node11 1 52core* allocated 52
52:1:1 191932 0 1 (null) none
<br>
node12 1 52core* allocated 52
52:1:1 191932 0 1 (null) none
<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">The
other nodes have a mixture of the kernel as below.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">
OS=Linux 3.10.0-1062.12.1.el7.x86_64 #1 SMP Tue
Feb 4 23:02:59 UTC 2020 <br>
OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue
Aug 25 17:23:54 UTC 2020 <br>
OS=Linux 3.10.0-514.el7.x86_64 #1 SMP Tue Nov
22 16:42:41 UTC 2016 </div>
<div class="gmail_default" style="font-size:large">
OS=Linux 3.10.0-957.12.2.el7.x86_64 #1 SMP Tue
May 14 21:24:32 UTC 2019 <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Your
extensive help will improve my research
productivity.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Thank
you very much.</div>
<div class="gmail_default" style="font-size:large">Regards</div>
<div class="gmail_default" style="font-size:large">Bhamu</div>
</div>
</blockquote>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CANkSMZDsok2MALZ-gXM0T2zbwN7R0=_60sf1w_+v8EO_THzE0w@mail.gmail.com"></blockquote>
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