[AMBER] Issues building AMBER24 with CUDA 12.6

From: Aravind Sankaran via AMBER <amber.ambermd.org>
Date: Tue, 1 Apr 2025 10:20:46 +0200

Hello,

I'm trying to install amber24 from source at the Julich Supercomputing
Center. Our system uses CUDA 12.6 and GCC 13.3. The build fails after
throwing some errors from the PBSA module, specifically pointing to
undefined or missing explicit type errors from the cusplibrary-cuda9.
Could this be due to the incompatibility with the CUDA versions > 12.4?
If so, is there a fix for this without having to downgrade CUDA?
Otherwise, is there someway to continue the build without the PBSA module?

Thank you in advance for your help.

-- 
Aravind Sankaran
Juelich Supercomputing Center
Telephone 02461 61-5159 (or the international spelling +49 2461 61-5159)
E-mail: a.sankaran.fz-juelich.de
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Forschungszentrum Jülich GmbH
52425 Jülich
Sitz der Gesellschaft: Jülich
Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Dr. Stephanie Bauer (stellvertretende Vorsitzende),
Prof. Dr. Ir. Pieter Jansens, Prof. Dr. Laurens Kuipers
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Received on Tue Apr 01 2025 - 01:30:03 PDT