<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>Hello everyone,<br></div><div><br data-mce-bogus="1"></div><div><p style="margin: 0px;" data-mce-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 style="margin: 0px;" data-mce-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><div><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></div></div><div><div><br data-mce-bogus="1"></div></div></div><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"></div><div><br data-mce-bogus="1"></div><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"></div><div>Best regards and thanks in advance,<br data-mce-bogus="1"></div><div>Sofía<br data-mce-bogus="1"></div><div> <br></div><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></div></div></body></html>