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<p><font face="Times New Roman">a) Don't confuse a thread and a CPU
(e.g. with multiple processor cores):
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18964.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18964.html</a><br>
</font></p>
<p>b) I suggest you search the mailing list archive, there is
probably many good examples that have been posted in the past.
For example, one of many that came up in a search:
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18967.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18967.html</a><br>
</p>
<p>c) I see "export OMP_NUM_THREADS=10" in your .bashrc. I don't
see a mention of what CPU you are using. Each CPU would need to
support more than 1 thread. If each CPU only supports 1 thread,
you should not use more than OMP_NUM_THREADS=8 for the 8 CPU that
you have. I guess you are not using a .machines file as you did
not provide one. If you are using a .machines file, the
OMP_NUM_THREADS in your .bashrc might not be important. As I
recall, if you have omp_global in your .machine it will override
what is in .bashrc unless you have removed that line (e.g., if the
omp_global line is placed there by default by w2web [1] from the
template).</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10767.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10767.html</a><br>
</p>
<div class="moz-cite-prefix">On 12/11/2019 11:04 PM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+pjTsTxLa93yJyk=VUmD+9G49oEziCahNi_S26vCCzi8w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Sir,
<div><br>
</div>
<div> I am sending the .bashrc file herewith this
mail. for your consideration. I have used the same
configuration for a workstation having 8 cpus & all the
cpus are running fine there. </div>
<div><br>
</div>
<div>Looking forward to hearing from you.</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, 11 Dec 2019 at 20:37,
Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at"
moz-do-not-send="true">pblaha@theochem.tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">How
have you set OMP_NUM_THREAD and how did you run the
calculations.<br>
<br>
In WIEN2k_19 the proper way is to set omp_global:2 (or 4,..)
in .machines<br>
<br>
In addition: How did you compile wien2k ? Our default options
in <br>
siteconfig set "openmp" and you get multi-threaded
executables. If you <br>
use your own switches, you may have created a single-thread
program and <br>
will never see more than 100%.<br>
<br>
<br>
<br>
On 12/11/19 1:46 PM, shamik chakrabarti wrote:<br>
> Dear Sir,<br>
> <br>
> We are running simulation in a work station
having 16 cpu. We <br>
> have tried to run all the cpu by setting OMP_NUM_THREAD =
2,4,8,16. <br>
> However, it is seen that only one cpu is running (
showing 100 % while <br>
> typing top command in the terminal) for a single
calculation. If we run <br>
> 4 calculations together each task is running in a single
cpu (total 4 <br>
> cpu, showing 100% 100% 100% 100%) . If we want to run all
the cpu for a <br>
> single calculation (showing 1600% for a single
calculation) what should <br>
> we have to do?<br>
> <br>
> Any response in this regard will be helpful for us.
Thanks in advance.<br>
> <br>
> with regards,<br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> <br>
> <br>
> _______________________________________________<br>
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target="_blank" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a><br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at"
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</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik Chakrabarti<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAA+63+pjTsTxLa93yJyk=VUmD+9G49oEziCahNi_S26vCCzi8w@mail.gmail.com"></blockquote>
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