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Hello,</div>
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in Libxc 7.0.0 they added a feature-flag ('needs_tau') which offsets the enumeration of the various libxc-related warnings in QE. The issue has already been fixed in the develop branch of QE. The first warning message related to the external parameters, however,
should appear with libxc 6.2.2 too, since SCAN depends on external parameters (since v5.0.0 if I am not mistaken).<br>
But numerical results should not be affected by this issue. How does the GPU run fail?</div>
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Fabrizio</div>
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CNR-IOM</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Sofia Anna SCOZZIERO via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Wednesday, January 22, 2025 12:57 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Issue with SCAN and libxc</font>
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<div>Hello everyone,<br>
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<div><br data-mce-bogus="1">
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<p data-mce-style="margin: 0px;" style="margin:0px">I’ve run into an issue while trying to run SCAN calculations, and I believe it might be related to compilation, although I’m not entirely certain.</p>
<p data-mce-style="margin: 0px;" style="margin:0px">We have the following setups:</p>
<ul>
<li>CPU cluster, where we compiled <strong>libxc 6.2.2</strong> with <strong>QE 7.3.1</strong> and everything works fine.</li><li>Larger GPU cluster with the NVIDIA versions of <strong>libxc 7.0.0,</strong> <strong>
QE 7.2 </strong>and <strong>QE 7.4</strong>, and here the calculations fail (w both QE versions) for inputs that worked without issue on the CPU cluster.</li></ul>
<div>and on the GPU cluster we started getting the following warnings<br data-mce-bogus="1">
</div>
<div><br data-mce-bogus="1">
</div>
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<div> WARNING: libxc functional with ID 263 depends<br>
on external parameters: check the user_guide of<br>
QE if you need to modify them or to check their<br>
default values.<br>
<br>
WARNING: libxc functional with ID 263 is CAM, <br>
long range exx is not available yet (if needed).<br>
[w02] libxc functional with ID 263 is still <br>
in development.<br>
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<div><br data-mce-bogus="1">
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<div>which on the CPU cluster don't show up. From what I've seen in the source code these warnings are triggered by some variable called libxc_flags, however I haven't been able to pinpoint the root of the issue.<br data-mce-bogus="1">
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<div><br data-mce-bogus="1">
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<div>Could you help me troubleshoot this? Any comments on how to address these warnings or find any differences in the compilation setup between the CPU/GPU would be greatly appreciated.</div>
<div><br data-mce-bogus="1">
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<div>Best regards and thanks in advance,<br data-mce-bogus="1">
</div>
<div>Sofía<br data-mce-bogus="1">
</div>
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<div data-marker="__SIG_POST__">-- <br>
</div>
<div>Lic. Sofía Anna Scozziero<br>
<br>
Comisión Nacional de Energía Atómica<br>
Gerencia de Reactores y Centrales Nucleares<br>
<br>
Oficina 15, 1er Piso, Edificio 3<br>
Centro Atómico Constituyentes<br>
Av. General Paz 1499, Villa Maipú CP1650<br>
<br>
Interno: 7227<br>
e-mail: sofiascozziero@cnea.gob.ar<br>
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