Rebuild for CUDA 12 w/arch support

[regro-cf-autotick-bot]

This PR has been triggered in an effort to update cuda120.

Notes and instructions for merging this PR:

1. Please merge the PR only after the tests have passed.
2. Feel free to push to the bot's branch to update this PR if needed.

Please note that if you close this PR we presume that the feedstock has been rebuilt, so if you are going to perform the rebuild yourself don't close this PR until the your rebuild has been merged.

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Here are some more details about this specific migrator:

The transition to CUDA 12 SDK includes new packages for all CUDA libraries and build tools. Notably, the cudatoolkit package no longer exists, and packages should depend directly on the specific CUDA libraries (libcublas, libcusolver, etc) as needed. For an in-depth overview of the changes and to report problems see this issue. Please feel free to raise any issues encountered there. Thank you! 🙏

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If this PR was opened in error or needs to be updated please add the bot-rerun label to this PR. The bot will close this PR and schedule another one. If you do not have permissions to add this label, you can use the phrase @conda-forge-admin, please rerun bot in a PR comment to have the conda-forge-admin add it for you.

_{This PR was created by the regro-cf-autotick-bot. The regro-cf-autotick-bot is a service to automatically track the dependency graph, migrate packages, and propose package version updates for conda-forge. Feel free to drop us a line if there are any issues! This PR was generated by https://github.com/regro/cf-scripts/actions/runs/5966237202, please use this URL for debugging.}

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

[jakirkham]

Merged in the changes from PR: #107

[jakirkham]

@mikemhenry what do you think about skipping the tests that fail on CUDA 12 and raising an issue to track/discuss?

[mikemhenry]

Ah yes, I think these are failing for artificial reasons. What if we skip the tests just to get an artifact uploaded, and test manually before merge? Or if we have this target the dev channel, then we can get people testing it

[jakirkham]

Sure that sounds like a good plan. Thanks Mike! 🙏

[mikemhenry]

@jakirkham If I do that on this PR, will it make the bot angry?

[jakirkham]

Should be ok to push changes to this PR

[mikemhenry]

Ooops, I was going to push this to dev but we want it on main. Once these builds finish I will give them a manual test, but I want to track down someone with a cuda 12 hpc environment to really test it.

[mikemhenry]

@peastman do you have access to a cuda 12 hpc system? I can test cuda 12 stuff locally (and things are working) but I'd like to make sure.

Also do you know how I can view the warnings?

OpenMM Version: 8.0
Git Revision: a7800059645f4471f4b91c21e742fe5aa4513cda

There are 4 Platforms available:

1 Reference - Successfully computed forces
2 CPU - Successfully computed forces
3 CUDA - Successfully computed forces
1 warning generated.
1 warning generated.
1 warning generated.
1 warning generated.
4 OpenCL - Successfully computed forces

Median difference in forces between platforms:

Reference vs. CPU: 6.30104e-06
Reference vs. CUDA: 6.7274e-06
CPU vs. CUDA: 7.36842e-07
Reference vs. OpenCL: 6.74399e-06
CPU vs. OpenCL: 7.70088e-07
CUDA vs. OpenCL: 2.15907e-07

All differences are within tolerance.

I did a quick skim of https://github.com/openmm/openmm/blob/master/wrappers/python/openmm/testInstallation.py but it looks like the warnings are coming from somewhere else.

[peastman]

You can ignore the warnings. It's a really annoying aspect of NVIDIA's OpenCL. Every time the kernel compiler issues a warning, it prints a message to the console.

[mikemhenry]

@peastman Sounds good!

Are you okay with me merging this? It will enable cuda 12 support for openmm 8.

[peastman]

Ok, go ahead.

[mikemhenry]

It looks like 4 aarch64 builds failed, but the cuda 12 one worked, so it should be fine since the old builds don't have issues with them. It looked like a space issue and there is a fix for that. I can do another build bump to fix the disk space, but like @peastman I try and avoid package churn since we have been burned by weird issues in the past.

[jakirkham]

Looks like all builds worked after merging PR: #110

[jakirkham]

Thank you both! 🙏