[QE-users] Issue with SCAN and libxc

[Fabrizio Ferrari Ruffino]

Hello,
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).
But numerical results should not be affected by this issue. How does the GPU run fail?

Fabrizio
CNR-IOM
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Sofia Anna SCOZZIERO via users <users at lists.quantum-espresso.org>
Sent: Wednesday, January 22, 2025 12:57 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Issue with SCAN and libxc

Hello everyone,


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.

We have the following setups:

  *   CPU cluster, where we compiled libxc 6.2.2 with QE 7.3.1 and everything works fine.
  *   Larger GPU cluster with the NVIDIA versions of libxc 7.0.0, QE 7.2 and QE 7.4, and here the calculations fail (w both QE versions) for inputs that worked without issue on the CPU cluster.

and on the GPU cluster we started getting the following warnings

     WARNING: libxc functional with ID  263 depends
      on external parameters: check the user_guide of
      QE if you need to modify them or to check their
      default values.

     WARNING: libxc functional with ID  263 is CAM,
     long range exx is not available yet (if needed).
    [w02] libxc functional with ID  263 is still
    in development.

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.

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.

Best regards and thanks in advance,
Sofía

--
Lic. Sofía Anna Scozziero

Comisión Nacional de Energía Atómica
Gerencia de Reactores y Centrales Nucleares

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e-mail: sofiascozziero at cnea.gob.ar
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