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jgreener64 avatar jgreener64 commented on May 28, 2024 1

It was merged a few days ago so you should be good to go.

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jgreener64 avatar jgreener64 commented on May 28, 2024

Looks cool, and I am excited about the machine learning potentials.

You are correct that currently forces are stripped without checking, which is a problem:

Molly.jl/src/force.jl

Lines 298 to 301 in 588e463

for inter in values(s.general_inters)
# Force type not checked
fs += ustrip_vec.(forces(inter, s, neighbors))
end

This is fixed on the work in progress kernels branch though:

Molly.jl/src/force.jl

Lines 167 to 169 in 7ea9481

for inter in values(s.general_inters)
fs += forces(inter, s, neighbors; n_threads=n_threads)
end

Hopefully that branch should be merged soon, it contains many other improvements too. I just need to clean up the docs a bit and wait for a new Enzyme release to be tagged.

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swyant avatar swyant commented on May 28, 2024

Thanks! I will start to use the kernels branch in the meantime to continue setting up our code, and will switch back once its merged.

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jgreener64 avatar jgreener64 commented on May 28, 2024

I should add that currently on GPU the units returned by the interaction should be the same as the system force units, being convertible to them isn't sufficient. This is because there was a slight performance hit of allowing the conversion, which may be fixed in future.

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swyant avatar swyant commented on May 28, 2024

Ah, good to know! Thanks

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