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<p>Dear Naimi, <br>
</p>
<p><br>
</p>
<p>the error is likely in the command 'mpirun pwtk ...', on a remote
system you should launch something like: <br>
</p>
<p><br>
</p>
<p>pwtk --slurm eos.pwtk <br>
</p>
<p><br>
</p>
<p>where you have to make sure you properly configured the
~/.pwtk/slurm.tcl file. This file contains instructions for pwtk
on how to generate the submission script with your job scheduler
(slurm). <br>
</p>
<p>For more instructions on how to set it up, see here: <br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://pwtk.ijs.si/install-tutorial.html">https://pwtk.ijs.si/install-tutorial.html</a></p>
<p><br>
</p>
<p>under "Configuring PWTK on HPC machines" <br>
</p>
<p><br>
</p>
<p>Best,</p>
<p><br>
</p>
<p>Matic Poberznik <br>
</p>
<pre class="moz-signature" cols="72">--
Jozef Stefan Institute, Ljubljana, Slovenia</pre>
<p></p>
<p><br>
</p>
<div class="moz-cite-prefix">On 8/26/24 17:43, NAIMI SALMA wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DU0PR01MB102827F94063C3ECF4C1D9202968B2@DU0PR01MB10282.eurprd01.prod.exchangelabs.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear users,</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I installed PWTK 3.0 in my environment of an HPC. I'm trying to
run the calculation of eos.pwtk using the command 'mpirun pwtk
eos.pwtk' but the estimator files are not generated.</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
My 'eos.pwtk' file contains:</div>
<blockquote
style="margin-left: 0.8ex; padding-left: 1ex; border-left: 3px solid rgb(200, 200, 200);">
<p class="elementToProof"
style="margin-top: 0px; margin-bottom: 0px; font-family: Aptos; font-size: 11pt;">
<span style="color: rgb(0, 0, 0);">import NiO.pwtk<br>
eos_run my_input</span></p>
</blockquote>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
The 'NiO.scf.out' file is generated but I also get an
'NiO.scf.out.error' file . When I open 'my_input.d' directory, I
find that it only contains the following
files:'my_input.estimator-1.in', 'my_input.estimator-1.out',
'my_input.estimator-1.out.error'.</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
'my_input.estimator-1.out' file contains only this line:</div>
<blockquote
style="margin-left: 0.8ex; padding-left: 1ex; border-left: 3px solid rgb(200, 200, 200);">
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
### Running on host: slurm-compute-h24d8-u13-svn2 </div>
</blockquote>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
and 'my_input.estimator-1.out.error' file contains:</div>
<blockquote
style="margin-left: 0.8ex; padding-left: 1ex; border-left: 3px solid rgb(200, 200, 200);">
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
*** An error occurred in MPI_Init_thread</div>
<div
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
*** on a NULL communicator</div>
<div
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
*** MPI_ERRORS_ARE_FATAL (processes in this communicator will
now abort,</div>
<div
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
*** and potentially your MPI job)</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
[slurm-compute-h24d8-u13-svn2:1009590] Local abort before
MPI_INIT completed completed successfully, but am not able to
aggregate error messages, and not able to guarantee that all
other processes were killed!</div>
</blockquote>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Could you guide me on how to solve this problem please?</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
You'll find bellow a screenshot of the files used and generated.</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Kind regards,</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<img id="image_0" style="max-width: 619px;" size="12517"
contenttype="image/png" data-outlook-trace="F:1|T:1"
src="cid:part1.BZVuyfQt.D3LKlsgf@ijs.si" class=""></div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<pre class="moz-signature" cols="72">
</pre>
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