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<p>If I remember correctly in older version of QE you could
restarted crashed calculation but it would lead to more issues
than it would actually solve.</p>
<p>Keep in mind that if you specify max_seconds, it will still run a
bit to finish the current scf iteration and to make a clean exit.
If you run the calculation in the HPC environment on some heavy
system and you need to split a run between several batch jobs you
need to make few tests to find the value of max_seconds that would
work as it won't we the same as the nominal job length (in my
experience I had to make max_seconds equal to about 23hours if a
batch job had 24 hours limit, but your millage may wary).</p>
<p>Oleksandr<br>
</p>
<div class="moz-cite-prefix">On 20/05/2020 15:26, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCsQj012MOgC8Yc7X6mQ0i9JpCLwLWtW967Bp+cUZ+RYPQ@mail.gmail.com">
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<div>Restarting from an interrupted calculations works only if
the calculation is cleanly stopped. This happens either when
the specified maximum execution time is reached (variable
max_seconds) or when the running code receives a signal to
stop, typically via a "prefix".EXIT file. Restarting from a
calculation that just crashed is unlikely to work.</div>
<div><br>
</div>
<div>Paolo<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, May 19, 2020 at 11:56
AM Vivek Christhunathan <<a
href="mailto:vivekppn@gmail.com" moz-do-not-send="true">vivekppn@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div class="gmail_default"
style="font-family:verdana,sans-serif">Hello,</div>
<div class="gmail_default"
style="font-family:verdana,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:verdana,sans-serif">
<div style="margin:0px;padding:0px;border:0px
none;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:black">I
wanted to continue my interrupted calculation by using
restart_mode = 'restart'. when I have restarted my
calculation, I received an error like:</div>
<div style="margin:0px;padding:0px;border:0px
none;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:black"><br>
</div>
<div style="margin:0px;padding:0px;border:0px
none;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:black"><span
style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</span>
<div style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit">
Error in routine davcio (10):<br>
</div>
<div style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit">
error while reading from file
"/ichec/work/nuig02/vivek05/TiZnMoO2/444k-grid/./outTiZnMoO2/TiZnMoO2.wfc5"<br>
</div>
<div style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit"><br>
</div>
<div style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit">
stopping ...</div>
<div style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit"><span
style="font-size:12pt"><br>
</span></div>
<div style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit"><span
style="font-size:12pt">Can you please suggest any
solution towards this case, as I am doing this
restart option the very first time.</span></div>
<div style="margin:0px;padding:0px;border:0px
none;font:inherit;vertical-align:baseline;color:inherit"><br>
</div>
</div>
<div style="margin:0px;padding:0px;border:0px
none;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:black">Herewith,
I have attached the input and output for your kind
reference.</div>
<br>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div
style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple
Color Emoji","Segoe UI
Emoji",NotoColorEmoji,"Segoe UI Symbol","Android
Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><span
style="background-color:transparent;color:rgb(0,0,0);font-family:"times
new roman",serif"><br>
</span></div>
<div
style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font
face="verdana, sans-serif"><span
style="background-color:transparent;color:rgb(0,0,0)">Kind Regards,</span><br>
</font></div>
<div
style="background-color:transparent;margin-top:0px;margin-bottom:0px">
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><font
face="verdana, sans-serif">Vivek
C</font></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><font
face="verdana, sans-serif"><br>
</font></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><font
face="verdana, sans-serif">__________________________________</font></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><font
face="verdana, sans-serif">Vivek
Christhunathan</font></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><span
lang="EN-US"><font
face="verdana, sans-serif">PhD
researcher</font></span></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><span
lang="EN-US"><font
face="verdana, sans-serif">Mechanical
Engineering</font></span></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><span
lang="EN-US"><font
face="verdana, sans-serif">College
of Engineering and
Informatics</font></span></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><span
lang="EN-US"><font
face="verdana, sans-serif">Room
2053</font></span></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><font
face="verdana, sans-serif"><span
lang="EN-US">Alice Perry
Engineering Building</span><span
style="color:rgb(51,102,255)" lang="EN-US"></span></font></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><font
face="verdana, sans-serif"><span
lang="EN-US">National
University of Ireland
Galway</span><span
style="color:rgb(51,102,255)"
lang="EN-US"></span></font></p>
<p class="MsoNormal"
style="color:rgb(0,0,0)"
align="left"><span
lang="EN-US"><font
face="verdana, sans-serif">Ireland</font></span></p>
</div>
<div dir="ltr"
style="color:rgb(0,0,0)"><font
face="verdana, sans-serif">E-mail:
<a
href="mailto:v.christhunathan1@nuigalway.ie"
target="_blank"
moz-do-not-send="true">v.christhunathan1@nuigalway.ie</a></font></div>
<div dir="ltr"
style="color:rgb(0,0,0)"><font
face="verdana, sans-serif">Phone:
+353 899811181, +91 9600752742</font></div>
<div dir="ltr"
style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple
Color Emoji","Segoe UI
Emoji",NotoColorEmoji,"Segoe UI Symbol","Android
Emoji",EmojiSymbols"><img
src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"
moz-do-not-send="true"><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer" target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<pre class="moz-signature" cols="72">--
Oleksandr Motornyi
PhD, Data Scientist
France</pre>
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