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<blockquote type="cite"
cite="mid:1857405677.309805.1607037269563.JavaMail.zimbra@u-bordeaux.fr">
<div style="font-family: arial, helvetica, sans-serif; font-size:
12pt; color: #000000">Thanks for pointing out the storage issue.
Yes, I am running it at the French computing centre (University
of Bordeaux's cluster system (curta, mcia)). Here I am attaching
the d3q output file. Indeed, it was in the process of computing
the second q-point triplet.</div>
</blockquote>
<p>I do not have access to Bordeaux cluster, but I could ask it if
you need that I look at the code. That said, I see that to compute
the first q-point it took about 5 days, it will take at least a
month to do the second point ! Because it has less symmetry the
code needs to compute 2x more k-points and 3x more perturbations.
<br>
</p>
<blockquote type="cite"
cite="mid:1857405677.309805.1607037269563.JavaMail.zimbra@u-bordeaux.fr">
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white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255,
255, 255); text-decoration-thickness: initial;
text-decoration-style: initial; text-decoration-color:
initial; margin: 0px;" data-mce-style="color: #000000;
font-family: arial, helvetica, sans-serif; font-size: 16px;
font-style: normal; font-variant-ligatures: normal;
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normal; orphans: 2; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: #ffffff; text-decoration-thickness:
initial; text-decoration-style: initial;
text-decoration-color: initial; margin: 0px;">"Maybe for
such a large system you can get some decent force-constants
already from (0,0,0) alone"<br>
</p>
<p style="color: rgb(0, 0, 0); font-family: arial, helvetica,
sans-serif; font-size: 16px; font-style: normal;
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-webkit-text-stroke-width: 0px; background-color: rgb(255,
255, 255); text-decoration-thickness: initial;
text-decoration-style: initial; text-decoration-color:
initial; margin: 0px;" data-mce-style="color: #000000;
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normal; orphans: 2; text-align: start; text-indent: 0px;
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</p>
<p style="color: rgb(0, 0, 0); font-family: arial, helvetica,
sans-serif; font-size: 16px; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255,
255, 255); text-decoration-thickness: initial;
text-decoration-style: initial; text-decoration-color:
initial; margin: 0px;" data-mce-style="color: #000000;
font-family: arial, helvetica, sans-serif; font-size: 16px;
font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; letter-spacing:
normal; orphans: 2; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: #ffffff; text-decoration-thickness:
initial; text-decoration-style: initial;
text-decoration-color: initial; margin: 0px;">In that case,
you mean to implement the "mode=gamma-only" tag?</p>
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</blockquote>
<p>Not really, the triple (0,0,0) is in itself the 1x1x1 grid, and
you can threat it as such. Thanks to some Fourier interpolation
trickery, you can use it to get the D3 matrices at any point.
Also, the d3_qq2rr code is not particularly optimized, and is not
parallelized I'm not sure you would manage to compute the Fourier
transform of the 2x2x2 grid anyway.</p>
<p>You have to keep in mind that the 3-body force constant become
huge very quickly with the number of atoms and the size of the
grid: each D3 matrix has (3*nat)^3 complex elements, and a grid n
x n x n contains n^6 power triplets</p>
<p>In your case, the 2x2x2 grid would use about 2.2GB of RAM, which
is probably still feasible, but i would try the 1x1x1 first.</p>
<p><br>
</p>
<p>cheers<br>
</p>
<blockquote type="cite"
cite="mid:1857405677.309805.1607037269563.JavaMail.zimbra@u-bordeaux.fr">
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text-decoration-style: initial; text-decoration-color:
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</p>
<p style="color: rgb(0, 0, 0); font-family: arial, helvetica,
sans-serif; font-size: 16px; font-style: normal;
font-variant-ligatures: normal; font-variant-caps: normal;
font-weight: 400; letter-spacing: normal; orphans: 2;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 2; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255,
255, 255); text-decoration-thickness: initial;
text-decoration-style: initial; text-decoration-color:
initial; margin: 0px;" data-mce-style="color: #000000;
font-family: arial, helvetica, sans-serif; font-size: 16px;
font-style: normal; font-variant-ligatures: normal;
font-variant-caps: normal; font-weight: 400; letter-spacing:
normal; orphans: 2; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: 2;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: #ffffff; text-decoration-thickness:
initial; text-decoration-style: initial;
text-decoration-color: initial; margin: 0px;">Regards,</p>
<p style="color: rgb(0, 0, 0); font-family: arial, helvetica,
sans-serif; font-size: 16px; font-style: normal;
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-webkit-text-stroke-width: 0px; background-color: rgb(255,
255, 255); text-decoration-thickness: initial;
text-decoration-style: initial; text-decoration-color:
initial; margin: 0px;" data-mce-style="color: #000000;
font-family: arial, helvetica, sans-serif; font-size: 16px;
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word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: #ffffff; text-decoration-thickness:
initial; text-decoration-style: initial;
text-decoration-color: initial; margin: 0px;">Kanka</p>
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!important; float: none;" data-mce-style="color: #000000;
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initial; text-decoration-style: initial;
text-decoration-color: initial; display: inline !important;
float: none;"></span>
<div style="clear: both;" data-mce-style="clear: both;"><br>
</div>
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<div><br data-mce-bogus="1">
</div>
<div><br data-mce-bogus="1">
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<div data-marker="__SIG_PRE__">Kanka Ghosh<br>
Postdoctoral Researcher<br>
I2M-Bordeaux<br>
University of Bordeaux, CNRS UMR 5295<br>
Site: Ecole Nationale Supérieure des Arts et Métiers<br>
Bordeaux-Talence 33400</div>
<div><br>
</div>
<hr id="zwchr" data-marker="__DIVIDER__">
<div data-marker="__HEADERS__"><b>From: </b>"Lorenzo Paulatto"
<a class="moz-txt-link-rfc2396E" href="mailto:paulatz@gmail.com"><paulatz@gmail.com></a>_<br>
<b>To: </b>"users" <a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>
<b>Sent: </b>Thursday, December 3, 2020 11:23:58 PM<br>
<b>Subject: </b>Re: [QE-users] D3Q code stopped due to davcio
error<br>
</div>
<div><br>
</div>
<div data-marker="__QUOTED_TEXT__"> task # 71
<blockquote
cite="mid:1454603361.227824.1607028128135.JavaMail.zimbra@u-bordeaux.fr">
<div style="font-family: arial, helvetica, sans-serif;
font-size: 12pt; color: #000000">
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<div>
<div> from davcio : error # 5011</div>
<div> error while writing from file
".//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/scf.d1.dq1pq1.72"</div>
</div>
</div>
<br>
</div>
</blockquote>
<p><br>
</p>
<p>I guess it may have run out of space, d3q uses a ton of
disk space and there is not easy way to avoid this. If you
are running on any of the French computing centers I can try
to have a look directly.</p>
<p>I do not think the change in number of CPUs could cause
this problem, but if you provide the full output I can
check. Also, 44 atoms is a lot for the d3q code, it seems
like you're running the second q-point triplet, which is of
kind (0,q,-q), it takes much more time and disk space than
the triplet (0,0,0). Maybe for such a large system you can
get some decent force-constants already from (0,0,0) alone<br>
</p>
cheers<br>
<br>
<blockquote
cite="mid:1454603361.227824.1607028128135.JavaMail.zimbra@u-bordeaux.fr">
<div style="font-family: arial, helvetica, sans-serif;
font-size: 12pt; color: #000000">
<div><br>
</div>
<div>Kanka Ghosh<br>
Postdoctoral Researcher<br>
I2M-Bordeaux<br>
University of Bordeaux, CNRS UMR 5295<br>
Site: Ecole Nationale Supérieure des Arts et Métiers<br>
Bordeaux-Talence 33400</div>
</div>
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_______________________________________________<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
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