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<div class="moz-cite-prefix">Hi,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">you can add:</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">prefix "mpirun -np X"</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">to your pwtk script (where X is the
number of processors); <br>
</div>
<div class="moz-cite-prefix">this can also be specified in your
local ~/.pwtk/pwtk.tcl file so that you don't have to add it to
every script when running on a particular machine</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">For more details see:
<a class="moz-txt-link-freetext" href="http://pwtk.ijs.si/src/pwtk_tcl42E52E20Executables2F3A3Apwtk3A3Aprefix.html#robo195">http://pwtk.ijs.si/src/pwtk_tcl42E52E20Executables2F3A3Apwtk3A3Aprefix.html#robo195</a></div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Best,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Matic Poberznik <br>
</div>
<blockquote type="cite"
cite="mid:167948857912.8009.6566028255568901806@mail-fe-10.e.etech.sk">
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<p>Hello everyone,<br>
<br>
I would like to ask you, if it were possible to use mpirun
-np for parallel computation, while using pwtk script to
run my calculations. On pwtk webpage, it is stated that it
should run in parallel mode, but only one of my cores is
being used.</p>
<p>Can anyone point my in some direciton<br>
<br>
Thank you in advance.<br>
<br>
PS:I have also attached a script<br>
<br>
# load the pw.x input from file<br>
load_fromPWI pwscf.in<br>
<br>
# open a file for writing resulting total energies<br>
set fid [open etot_vs_ecutwfc.dat w]<br>
<br>
# loop over different "ecut" values<br>
foreach ecut { 45 50 55 60 65 70 75 80 85 90 95 100 } {<br>
<br>
# name of I/O files: $name.in & $name.out<br>
set name TiB2_alpha_scf_ecutwfc-$ecut<br>
<br>
# set the pw.x "ecutwfc" variable<br>
SYSTEM "ecutwfc = $ecut"<br>
<br>
# run the pw.x calculation<br>
runPW $name.in<br>
<br>
# extract the "total energy" and write it to file<br>
set Etot [::pwtk::pwo::totene $name.out]<br>
puts $fid "$ecut $Etot"<br>
}<br>
<br>
close $fid<br>
</p>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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</blockquote>
<pre class="moz-signature" cols="72">--
Matic Poberznik
CNR-IOM Democritos c/o SISSA, via Bonomea 265, Trieste, Italy</pre>
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