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<p>Thank you for reporting Xin Jin,</p>
<p>I mistakenly forgot to put a default value for this parameter,
you can set "-c 1" or "-c 2", it won't make any difference (I
could not find any case where it makes a difference). Anyway, the
bug is fixed already in development version.</p>
<p>Thank you for reporting.<br>
</p>
LP<br>
<p>On 1/26/23 22:09, <a class="moz-txt-link-abbreviated" href="mailto:xin.jin@mail.com">xin.jin@mail.com</a> wrote:</p>
<blockquote type="cite"
cite="mid:02c801d931ca$74660c60$5d322520$@mail.com">
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<p class="MsoNormal"><span lang="EN-US">Dear QE community,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">This post concerns the
"d3q" and "thermal2" software working with QE.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I have installed "d3q"
on both my computer and an HPC cluster, along with QE7.1.
Although it's compiled successfully, when I run tests in the
"examples" folder, I always get stuck at the d3_qq2rr.x
calculation.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">From the command line, I
receive this error message:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">#####################################################<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Starting run at: Thu Jan
26 13:10:22 EST 2023<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">computing 3-body force
constants<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">*** The MPI_Comm_f2c()
function was called before MPI_INIT was invoked.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">*** This is disallowed
by the MPI standard.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">*** Your MPI job will
now abort.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">[bc12109.int.ets1.calculquebec.ca:240309]
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!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">#####################################################<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">In the d3_qq2rr.out
file, it shows error:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> Error in routine
cmdline_param (1):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> required parameter
not found '-c'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">My environment is simply
openmpi 4.1.2, gcc 9.5.0 (on HPC: openmpi 4.0.3, gcc 9.3.0).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I would greatly
appreciate that if someone could offer me a solution.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="line-height:11.0pt"><span
lang="EN-US">Xin Jin<o:p></o:p></span></p>
<p class="MsoNormal" style="line-height:11.0pt"><span
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="line-height:11.0pt"><span
lang="EN-US">Ph.D. in Energy Science and Materials<o:p></o:p></span></p>
<p class="MsoNormal" style="line-height:11.0pt"><span
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="line-height:11.0pt"><span
lang="FR-CA">Postdoctoral Researcher<o:p></o:p></span></p>
<p class="MsoNormal" style="line-height:11.0pt"><span
lang="FR-CA">Institution: Institut National de la Recherche
Scientifique<o:p></o:p></span></p>
<p class="MsoNormal" style="line-height:11.0pt"><span
lang="FR-CA">- Énergie, Matériaux et Télécommunications
(INRS-EMT)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CA"><o:p> </o:p></span></p>
</div>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
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