<div><div>I apologize for the delayed response.</div><div> </div><div>Indeed this problem is caused by the compiler. At first i tried to use the AMD optimized compiler (AOCC) and libraries (AOCL) according to the AMD manual (https://www.amd.com/en/developer/zen-software-studio/applications/spack/quantum-espresso.html), since then I have recompiled QE several more times on different distributions and in a slightly modified sequence, however in all these attempts I had never managed to do any calculations other than scf.</div><div> </div><div>QE compiled with the standard GNU libraries and compilers works fine for me (except for the slower computational speed).</div><div> </div><div>If I find a way to resolve the issues with the AMD compiler, I will post an update here.</div><div>Many thanks for all replies!</div><div> </div></div><div><div><span style="background-color:#ffffff;color:#1a1a1a;float:none;font-family:'ys text' , 'arial' , sans-serif;font-size:16px;font-style:normal;font-weight:400;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Sincerely,</span><br style="background-color:rgb( 255 , 255 , 255 );color:rgb( 26 , 26 , 26 );font-family:'ys text' , 'arial' , sans-serif;font-size:16px;font-style:normal;font-weight:400;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" /><span style="background-color:#ffffff;color:#1a1a1a;float:none;font-family:'ys text' , 'arial' , sans-serif;font-size:16px;font-style:normal;font-weight:400;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"> Kuznetsov Maksim,</span><br style="background-color:rgb( 255 , 255 , 255 );color:rgb( 26 , 26 , 26 );font-family:'ys text' , 'arial' , sans-serif;font-size:16px;font-style:normal;font-weight:400;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" /><span style="background-color:#ffffff;color:#1a1a1a;float:none;font-family:'ys text' , 'arial' , sans-serif;font-size:16px;font-style:normal;font-weight:400;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"> Masters student,</span><br style="background-color:rgb( 255 , 255 , 255 );color:rgb( 26 , 26 , 26 );font-family:'ys text' , 'arial' , sans-serif;font-size:16px;font-style:normal;font-weight:400;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" /><span style="background-color:#ffffff;color:#1a1a1a;float:none;font-family:'ys text' , 'arial' , sans-serif;font-size:16px;font-style:normal;font-weight:400;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"> Kazan Federal University.</span></div></div><div><br /></div><div><br /></div><div>25.03.2024, 13:24, "Lorenzo Paulatto" <lorenzo.paulatto@cnrs.fr>:</div><blockquote>
<div style="padding-bottom:1px">
<p>I had this sort of errors with the flang-based compilers, maybe
the new Intel ifx could also cause this ?</p>
<p><br />
</p>
<div class="5b9634d4c5f0a371e6378bc999480cfemoz-cite-prefix">On 3/25/24 11:05, Paolo Giannozzi
wrote:<br />
</div>
<blockquote>I am
afraid (for you) that the origin of your problem is in your
compiler. There is nothing wrong in your xml file: it looks
exactly like the one that I generate and subsequently read
<br />
<br />
Paolo
<br />
On 3/25/24 09:33, Максим Кузнецов wrote:
<br />
<blockquote>25.03.2024, 11:02, "Paolo Giannozzi"
<a class="1f85fe41a9161661477b40489dd2f552moz-txt-link-rfc2396E" href="mailto:paolo.giannozzi@uniud.it"><paolo.giannozzi@uniud.it></a>:
<br />
<br />
I don't see how what you describe may happen, unless:
<br />
- you are reading data files produced by earlier code
versions, or
<br />
- you are using some exotic, little-tested option.
<br />
Please provide the input data and maybe also the xml data
produced in
<br />
the scf run
<br />
<br />
Paolo
<br />
<br />
On 3/24/24 19:30, Максим Кузнецов wrote:
<br />
<br />
<br />
Dear users,
<br />
I encountered the following problem:
<br />
sсf calculation works correctly, but when I try to run
nscf
<br />
calculation
<br />
I get the following error:
<br />
Atomic positions and unit cell read from directory:
<br />
./out/KFeS2.save/
<br />
Message from routine qes_read:symmetriesType:
<br />
error reading nsym
<br />
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br />
Error in routine qes_read: matrixType (10):
<br />
required attribute rank not found, can't read
further,
<br />
stopping
<br />
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br />
However all tests in test-suite passed.
<br />
QE version 7.3.1
<br />
I'll be very grateful for reply!
<br />
<br />
<br />
<br />
Sincerely,
<br />
Kuznetsov Maksim,
<br />
Masters student,
<br />
Kazan Federal University.
<br />
<br />
--
<br />
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e
Fisiche,
<br />
Univ. Udine, via delle Scienze 208, 33100 Udine Italy,
<span class="1f1ea193f6735cf0wmi-callto">+39-0432-558216</span>
<br />
<br />
Sincerely,
<br />
Kuznetsov Maksim,
<br />
Masters student,
<br />
Kazan Federal University.
<br />
</blockquote>
<br />
</blockquote>
<div class="17a9648e597149ad25f4234f87338152moz-signature">-- <br />
<small>Dr. Lorenzo Paulatto<br />
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br />
phone: <span class="1f1ea193f6735cf0wmi-callto">+33 (0)1 442 79822</span> / skype: paulatz<br />
<a class="56221ecd4cd88a7e220fd42e552d23b7moz-txt-link-freetext" href="http://www.impmc.upmc.fr/~paulatto/">http://www.impmc.upmc.fr/~paulatto/</a>
- <a class="56221ecd4cd88a7e220fd42e552d23b7moz-txt-link-freetext" href="https://anharmonic.github.io/">https://anharmonic.github.io/</a><br />
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
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