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Dear Prof. Gionazzi,</div>
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Thanks for the advice. The idea was to run it on one processor with no OPENMPTHREADS since it is a postprocessing calculation.
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I was able to resolve the d3_q2r.x problem. The solution was to substitute '<' by '-in'. Everything goes well.
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I still have to figure out the 'NaN' in the ASR output file. <br>
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On the other hand, I am trying to get the phonon dispersion & group velocities by calling the d3_r2q routine. I used the following input:</div>
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&r2qinput
<div class="ContentPasted0">calculation='freq'</div>
<div class="ContentPasted0">prefix='si'</div>
<div class="ContentPasted0">outdir='/scratch/90022a/eamouj78/si'</div>
<div class="ContentPasted0">file_mat2='mat2R'</div>
<div class="ContentPasted0">asr2='simple'</div>
<div class="ContentPasted0">nq=5</div>
<div class="ContentPasted0">print_velocity=.true.</div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">QPOINTS crystal</div>
<div class="ContentPasted0">0.50 0.50 0.50</div>
<div class="ContentPasted0">0.00 0.00 0.00 70</div>
<div class="ContentPasted0">0.50 0.00 0.5 70</div>
<div class="ContentPasted0">0.50 0.25 0.75 70</div>
<div class="ContentPasted0">0.00 0.00 0.00 70</div>
<div class="ContentPasted0"><br>
</div>
<div class="ContentPasted0">The code crashes with a mysterious error:</div>
<div class="ContentPasted0"><br>
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<div class="ContentPasted0 ContentPasted1">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<div class="ContentPasted1"> Error in routine start_nanoclock (1):</div>
<div class="ContentPasted1"> rigid block clock is already running</div>
<div class="ContentPasted1"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div class="ContentPasted0 ContentPasted1"><br>
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<div class="ContentPasted0 ContentPasted1">Prof. Pauletto, is there anything wrong with the above input? I could not find any input example on this one</div>
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<div class="ContentPasted0 ContentPasted1">Regards <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Friday, June 9, 2023 11:37 AM<br>
<b>To:</b> Elio Physics <elio-physics@live.com><br>
<b>Cc:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x</font>
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<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">Unrelated: you should not run so many OpenMP threads (48), it is very
<br>
inefficient.<br>
<br>
Paolo<br>
<br>
On 6/9/23 13:49, Elio Physics wrote:<br>
> Dear prof. Paulatto,<br>
> <br>
> Thanks for your quick response. This is weird. I am using the correct <br>
> d3_q2r.x executable. I have taken a screen shot of the error (I have <br>
> attached it to this e-mail).<br>
> I am also getting a weird result when I call the d3_asr.x executable. I <br>
> am getting a lot of "NaN" with no values in the output file (also <br>
> attached a screenshot of the output file).<br>
> <br>
> <br>
> Thank you for your help<br>
> <br>
> Regards<br>
> ------------------------------------------------------------------------<br>
> *From:* Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
> *Sent:* Friday, June 9, 2023 5:09 AM<br>
> *To:* d3q-discuss@lists.sourceforge.net <d3q-discuss@lists.sourceforge.net><br>
> *Subject:* Re: [D3q-discuss] Error executing d3_q2r.x<br>
> <br>
> Hello Elio,<br>
> <br>
> I copy-pasted your input and it works for me.<br>
> <br>
> The error must be elsewhere (are you sure you're not calli d3_r2q.x <br>
> instead?)<br>
> <br>
> kind regards<br>
> <br>
> <br>
> <br>
> On 6/9/23 03:59, Elio Physics wrote:<br>
>> Dear all,<br>
>><br>
>> I am trying to test the d3q code by reproducing the results for <br>
>> Silicon. Everything went fine except when I execute the d3_q2r.x flag <br>
>> which applies to the 2^nd order dynamical matrices. The dynamical <br>
>> matrices for the 8 points in the q grid were produced as "matdyn0", <br>
>> "matdyn1", "matdyn2",....,"matdyn8". My d3_q2r.x input is:<br>
>><br>
>> &input<br>
>> fildyn = 'matdyn'<br>
>> flfrc = 'mat2R'<br>
>> /<br>
>><br>
>> However the code crashes with the error:<br>
>><br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>> Error in routine q2r (1):<br>
>> error reading input namelist<br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>><br>
>> I cannot figure out what is wrong with the input. I tried to rename <br>
>> the files as "dyn0", "dyn1",.... and set fildyn='dyn', but I still get <br>
>> the same error. Can anyone spot what the error could be?<br>
>><br>
>> Thanks in advance..<br>
>><br>
>> Elie Albert Moujaes<br>
>> Adjunct professor level 4<br>
>> Federal University of Rondonia<br>
>> Brazil<br>
>><br>
>><br>
>> _______________________________________________<br>
>> D3q-discuss mailing list<br>
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> -- <br>
> Dr. Lorenzo Paulatto<br>
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
> phone: +33 (0)1 442 79822 / skype: paulatz<br>
> <a href="http://www.impmc.upmc.fr/~paulatto/">http://www.impmc.upmc.fr/~paulatto/</a>
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