Thanks Patricio for the reply, I'm glad to hear someone has already
attempted this and that it works. Installing via conda errors out, prompt
and response below. As for cmake, I've tried the vanilla entry of running
the ambertools25_src/build/run_cmake script and I'm missing some
dependencies for Chemistry::Mol — `Could not open
'lib/Chemistry/File/VRML.pm'` — so I'll try go through what deps I'm
missing. Does AmberTools use a package manager like Conan or is there conda
environment file?
Conda install response:
```
>>> conda install dacase::ambertools-dac=25
Channels:
- conda-forge
- dacase
Platform: linux-aarch64
Collecting package metadata (repodata.json): done
Solving environment: failed
PackagesNotFoundError: The following packages are not available from
current channels:
- ambertools-dac=25
Current channels:
-
https://conda.anaconda.org/conda-forge
-
https://conda.anaconda.org/dacase
```
On Wed, 12 Nov 2025 at 20:29, Patricio Barletta via AMBER <amber.ambermd.org>
wrote:
> Did you run into any issues during compilation? I've compiled and used
> Amber on a GH200. The conda binaries (https://ambermd.org/GetAmber.php)
> also work there.
> ________________________________
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> Today's Topics:
>
> 1. Compiling AmberTools for linux/arm64/v8 and NVIDIA GH200
> Grace Hopper Superchips (Emlyn Clay)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 12 Nov 2025 18:08:27 +0000
> From: Emlyn Clay <eclay.xyme.ai>
> To: amber.ambermd.org
> Subject: [AMBER] Compiling AmberTools for linux/arm64/v8 and NVIDIA
> GH200 Grace Hopper Superchips
> Message-ID:
> <
> CAJDPtuJyEfYQDS4VbCjH3LRybu+BnViqJoXkhLmptZVYZY2Zag.mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> Hello AmberTools,
>
> We've currently got some time on the Bristol (UK) super cluster, which has
> specifications here ?
>
> https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdocs.isambard.ac.uk%2Fspecs%2F%23system-specifications-isambard-ai-phase-2&data=05%7C02%7Cpb777%40iqb.rutgers.edu%7Ca7edcd15712242666fc408de222618ff%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C638985744210762578%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=dpDT93CcsPT6xTNbUoXSaw%2B1AegYHrwYBmNpxhnyGCg%3D&reserved=0
> <
> https://docs.isambard.ac.uk/specs/#system-specifications-isambard-ai-phase-2
> >.
> Essentially, it's an aarch64 architecture composed of NVIDIA GH200 Grace
> Hopper Superchips, the C++ arch flag is `-mcpu=neoverse-v2` if that helps.
>
> I'm attempting to compile the library for that target, but I wanted to
> check if there have been any previous efforts to do this. I see an old
> AmberTools v20 on Spack which sadly doesn't install on this cluster ?
>
> https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fpackages.spack.io%2Fpackage.html%3Fname%3Damber&data=05%7C02%7Cpb777%40iqb.rutgers.edu%7Ca7edcd15712242666fc408de222618ff%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C638985744210792100%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=vKXzBS1IT5oJ7fnuCJfYWxGKAM%2Fh07WiUrTA59qfS4U%3D&reserved=0
> <https://packages.spack.io/package.html?name=amber> ? as I don't think
> it's
> built for aarch64. So I figure that contributing a new version is probably
> the way to go. I'm not familiar with this library, but somewhat familiar
> with CMake and C++ I'll be looking to compile AmberTools with support for
> MPI and CUDA.
>
> Who would be knowledgable on this subject? We're happy to look at
> sponsoring this work if that's preferable.
>
> Best regards,
>
> Emlyn Clay
> Director, Software Engineering
>
> https://nam02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.xyme.ai%2F&data=05%7C02%7Cpb777%40iqb.rutgers.edu%7Ca7edcd15712242666fc408de222618ff%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C638985744210817066%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=8pfmAH17r37AB4DFzDHcQHMQaUqBcxsdF5Prf6a44sA%3D&reserved=0
> <https://www.xyme.ai/>
>
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Received on Wed Nov 12 2025 - 13:30:02 PST
