Hi Aravind,
Amber 24 supports CUDA up to 11.4, according to the manual, and I have built it with CUDA 11.8 and GCC 11.2.0 for my HPC cluster, which passed all the tests.
Regards,
Nil Mu
HPC System Analyst
Research Computing, Research Technology Office
Arizona State University
On 4/1/25, 1:21 AM, "Aravind Sankaran via AMBER" <amber.ambermd.org <mailto:amber.ambermd.org>> wrote:
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 <mailto:a.sankaran.fz-juelich.de>
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Received on Tue Apr 01 2025 - 11:00:03 PDT
