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<p><font face="Quattrocento Sans">Dear Pietro,</font></p>
<p><font face="Quattrocento Sans">Thank you very much for your help.
I am already running ph.x with do_phonon.f90 edited at line 135
as you suggested!!</font></p>
<p><font face="Quattrocento Sans">Best regards,</font></p>
<p><font face="Quattrocento Sans">Claudio</font><br>
</p>
<br>
<div class="moz-cite-prefix">Em 10-Dec-17 17:55, Pietro Delugas
escreveu:<br>
</div>
<blockquote type="cite"
cite="mid:924fbeef-d3a2-889d-ac86-ec1618b9a3ff@sissa.it">
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<p>Dear Claudio</p>
<p>probably your first calculation terminates regularly and, on
exit, deletes the .prd files. You could try to run the first
calculation setting last_irrep = 3 and impose an earlier
termination setting max_seconds to some lapse that it is just
enough to compute the first 2 irreps. <br>
</p>
<p>Other option: try to comment the call to clean_pw_ph at line
135 of PHonon/PH/do_phonon, ( keep the label (100) and put there
a CONTINUE ). Note that in this case the code should work only
if you are computing phonons at one q point as it the case of
your input. <br>
</p>
regards - Pietro <br>
<br>
<br>
<div class="moz-cite-prefix">On 10/12/2017 16:23, Claudio
Perottoni wrote:<br>
</div>
<blockquote type="cite"
cite="mid:f0234e57-4c2e-73c7-2fe3-963cc5ace63b@gmail.com">
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<p><font face="Quattrocento Sans">Dear all,</font></p>
<p><font face="Quattrocento Sans">After successfully running a
phonon calculation restricted to the first two irreducible
representations and including Born effective charges
calculation I set a restart calculation aiming to timing
execution for continuing calculations on a grid. However the
restart calculation starts well, I am invariably having
davcio errors, as described below.<br>
</font></p>
<p><font face="Quattrocento Sans">Here is the first ph.x input
file, running of which went well up to completion,</font></p>
<p><font face="Quattrocento Sans"> &inputph<br>
tr2_ph=1.0d-16,<br>
prefix='0gpa',<br>
ldisp=.true.,<br>
nq1=1, nq2=1, nq3=1,<br>
lqdir=.true.,<br>
recover=.true.,<br>
low_directory_check=.true.,<br>
start_irr=1,<br>
last_irr=2,<br>
outdir='/scratch/files/',<br>
fildyn='0gpa.dyn.xml'<br>
/</font></p>
<p><font face="Quattrocento Sans">and here is the ph.x input
file aiming to restart the calculation for just the third
irrep,<br>
</font></p>
<p><font face="Quattrocento Sans"> &inputph<br>
tr2_ph=1.0d-16,<br>
prefix='0gpa',<br>
ldisp=.true.,<br>
nq1=1, nq2=1, nq3=1,<br>
lqdir=.true.,<br>
recover=.true.,<br>
low_directory_check=.true.,<br>
start_irr=3,<br>
last_irr=3,<br>
outdir='/scratch/files/',<br>
fildyn='0gpa.dyn.xml'<br>
/</font></p>
<p><font face="Quattrocento Sans">After a while, the code
complains about reading .prd files (these files are present
in the scratch forlder, but their sizes is 0 kB). This is an
excerpt from the final part of the output file:</font></p>
<p><font face="Quattrocento Sans">...</font></p>
<p><font face="Quattrocento Sans"> atom 132 O<br>
Ex ( -2.70236 1.79240 -1.48478 )<br>
Ey ( 1.35871 -1.59983 1.00027 )<br>
Ez ( -1.63036 1.25886 -2.41541 )<br>
<br>
<br>
Representation # 3 mode # 3<br>
<br>
Self-consistent Calculation<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine davcio (25):<br>
error while reading from file
"/scratch/files/_ph0/0gpa.prd82"<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine davcio (25):<br>
error while reading from file
"/scratch/files/_ph0/0gpa.prd20"<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
</font></p>
<p><font face="Quattrocento Sans">The calculation is being
running with MPI-enabled ph.x and the error occurs no matter
the number of processes is different of it is the same as in
the previous ph.x run. Every test was executed with a fresh
and unique temporary directory, whose files where copied
from the scratch folder as left after the </font><font
face="Quattrocento Sans"><font face="Quattrocento Sans">successful
ph.x run</font> for the two first irreps. I am using the
master branch of QE from <a class="moz-txt-link-freetext"
href="https://github.com/QEF/q-e" moz-do-not-send="true">https://github.com/QEF/q-e</a>.
Tests performed with earlier versions of QE-6.2 gave the
same error. <br>
</font></p>
<p><font face="Quattrocento Sans">I would be glad to hear any
suggestion on how to proceed with the ph.x restart
calculation while avoiding these errors.</font></p>
<p><font face="Quattrocento Sans">Best regards,</font></p>
<p><font face="Quattrocento Sans">Claudio<br>
</font></p>
<pre class="moz-signature" cols="72">--
*********************************************************************
Claudio A. Perottoni
Universidade de Caxias do Sul
Rua Francisco Getulio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
<a class="moz-txt-link-freetext" href="http://www.researcherid.com/rid/B-8409-2008" moz-do-not-send="true">http://www.researcherid.com/rid/B-8409-2008</a>
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*********************************************************************
Cláudio A. Perottoni
Universidade de Caxias do Sul
Rua Francisco Getúlio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
<a class="moz-txt-link-freetext" href="http://www.researcherid.com/rid/B-8409-2008">http://www.researcherid.com/rid/B-8409-2008</a>
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