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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Sent: Wednesday, November 12, 2025 3:00 PM
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Subject: AMBER Digest, Vol 4842, Issue 1
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AMBER Mailing List Digest
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 - 12:30:02 PST
