Hi again,
One thing is the CUDA toolkit, and another the GPU driver. AFAIK, CUDA 12.8 should be compatible with all current driver versions. You can install that by yourself without admin privileges, as long as you place the files in your home dir, or e.g. somewhere you'd like to share with your colleagues.
So, long story short, you can get a suitable toolkit "run" installer for 12.8 for your distro from the NVIDIA archive, and get the toolkit to a folder you want by changing the installer options (you can disable everything except for the CUDA toolkit, and change the corresponding path; you can skip all driver and /usr or whatever path installations, you just need nvcc and the libraries). Then export CUDA_HOME=YOUR_CUDA_ROOT and prepend ${CUDA_HOME}/bin to your PATH and ${CUDA_HOME}/lib64 to your LD_LIBRARY_PATH.
Hope that helps,
Stephan Schott Verdugo
Biochemist
Computational Biophysical Chemistry
Institut für Bio- und Geowissenschaften / Bioinformatik (IBG-4)
Forschungszentrum Jülich GmbH
Wilhelm-Johnen-Straße, 52425 Jülich
Germany
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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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El mar, 5 may 2026 a la(s) 8:30 a.m., Pedro Ojeda May (pedro.ojeda-may.umu.se<mailto:pedro.ojeda-may.umu.se>) escribió:
Hi,
Thank you for the prompt response. I think the CUDA drivers would need to be <=12.8 to work with GH GPUs, not the CUDA modules, right?
CUDA drivers are installed by the administrators, and they try to have the latest version only. Several CUDA modules with different versions
are in general available on our clusters.
/Pedro
From: Stephan Schott <s.schott-verdugo.fz-juelich.de<mailto:s.schott-verdugo.fz-juelich.de>>
Date: Tuesday, 5 May 2026 at 07:59
To: Pedro Ojeda May <pedro.ojeda-may.umu.se<mailto:pedro.ojeda-may.umu.se>>; AMBER Mailing List <amber.ambermd.org<mailto:amber.ambermd.org>>
Subject: Re: [AMBER] Installing Amber on Grace Hopper GPUs with CUDA 13
Hi,
Not for the moment. Amber 26 just got released and we still don't have cuda 13 support. But Grace Hoppers work with cuda 12.8 as well. Any reason not to try that?
Best regards,
Stephan Schott Verdugo
Biochemist
Computational Biophysical Chemistry
Institut für Bio- und Geowissenschaften / Bioinformatik (IBG-4)
Forschungszentrum Jülich GmbH
Wilhelm-Johnen-Straße, 52425 Jülich
Germany
---------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
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
---------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
Pedro Ojeda May via AMBER <
amber.ambermd.org<mailto:
amber.ambermd.org>> schrieb am Di., 5. Mai 2026, 07:22:
Hi,
I have downloaded the following codes for Ambertools and Pmemd (for my private use):
ambertools25.tar
pmemd24.tar.bz2
I tried to install them on a Cray cluster that supports CUDA 13 for Grace Hopper GPUs. I could fix some lines related to using versions
of CUDA < 12.9. But then other errors appeared related to sm_70, sm_… and “thrust” and “cub” dependencies. Is there any code version
(or patch) that supports this type of GPU and CUDA 13 and greater?
/Pedro
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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 (stellv. Vorsitzende),
Prof. Dr. Ir. Pieter Jansens, Prof. Dr. Laurens Kuipers
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
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 (stellv. Vorsitzende),
Prof. Dr. Ir. Pieter Jansens, Prof. Dr. Laurens Kuipers
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
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 (stellv. Vorsitzende),
Prof. Dr. Ir. Pieter Jansens, Prof. Dr. Laurens Kuipers
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
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 (stellv. Vorsitzende),
Prof. Dr. Ir. Pieter Jansens, Prof. Dr. Laurens Kuipers
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Received on Tue May 05 2026 - 00:30:02 PDT
