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 <[email protected]> on behalf of Sofia Anna
SCOZZIERO via users <[email protected]>
Sent: Wednesday, January 22, 2025 12:57 PM
To: [email protected] <[email protected]>
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
Oficina 15, 1er Piso, Edificio 3
Centro Atómico Constituyentes
Av. General Paz 1499, Villa Maipú CP1650
Interno: 7227
e-mail: [email protected]
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