Excise getindex adjoint #1328

ToucheSir · 2022-11-10T04:02:17Z

We have a better rule in Chainrules now.

Draft for now because I suspect downstream CI will have something to say about this. If it works though, would fix #820 and #1327.

PR Checklist

Tests are added (do we want any of the tests from Nested AD for getindex #944?)

ToucheSir · 2022-11-10T04:55:19Z

Aside from some cascading failures from Flux defining methods on a now-nonexistent OneElement and a couple unbroken hessian tests, the biggest issue is that we're hitting https://github.com/JuliaDiff/ChainRules.jl/blob/39c2d17df672836659493d6adb7d4ad8593250a5/src/rulesets/Base/indexing.jl#L105 in tests like

Zygote.jl/test/gradcheck.jl

Lines 163 to 164 in 81380f0

    
           _, back = Zygote._pullback(x->x[1]*im, randn(2)) 
        
           @test back(1.0)[2] == real([-im, 0]) == [0, 0]

. Because wrap_chainrules_input([nothing]) == [ZeroTangent()], ∇getindex ends up calling _setindex_zero(x::Vector{Float64}, dy::ZeroTangent, inds::Vector{Int64}) which calls fill!(dest::Vector{ZeroTangent}, x::Bool). I don't understand why CR is using eltype(y) for eltype(dx), so summoning @mcabbott for help.

mcabbott · 2022-11-10T05:17:37Z

Maybe there should be a getindex_pullback(z::AbstractZero) = z type of thing in CR?

ToucheSir · 2022-11-10T15:28:48Z

Do you mean something like JuliaDiff/ChainRules.jl#683?

marius311 · 2022-12-21T02:00:49Z

Thanks for pointing me to this @ToucheSir. I just rebased this on master (totally clean) and gave it a try and works great for the issue I was running into.

I also note that

 _, back = Zygote._pullback(x->x[1]*im, randn(2)) 
@test back(1.0)[2] == real([-im, 0]) == [0, 0]

now passes with (ChainRules v1.46.0) with no other modifications other than the rebase.

Anything I can do to help this along? Currently I'm fairly motivated to have this working.

ToucheSir · 2022-12-21T02:31:20Z

We need to figure out how to make CI and downstream tests pass. This may or may not entail changes on the ChainRules side.

mcabbott · 2022-12-21T03:05:11Z

Try locally with this perhaps: JuliaDiff/ChainRules.jl@7bb7d98

mcabbott · 2022-12-22T04:22:22Z

With JuliaDiff/ChainRules.jl#687 the getindex failures are:

getindex: Test Failed at /Users/me/.julia/dev/Zygote/test/gradcheck.jl:177
  Expression: back([nothing]) == (zeros(4), nothing)
   Evaluated: nothing == ([0.0, 0.0, 0.0, 0.0], nothing)
Stacktrace:
 [1] macro expansion
   @ ~/.julia/dev/julia/usr/share/julia/stdlib/v1.10/Test/src/Test.jl:477 [inlined]
 [2] macro expansion
   @ ~/.julia/dev/Zygote/test/gradcheck.jl:177 [inlined]
 [3] macro expansion
   @ ~/.julia/dev/julia/usr/share/julia/stdlib/v1.10/Test/src/Test.jl:1496 [inlined]
 [4] top-level scope
   @ ~/.julia/dev/Zygote/test/gradcheck.jl:147
getindex: Test Failed at /Users/me/.julia/dev/Zygote/test/gradcheck.jl:181
  Expression: back([nothing]) == (nothing, nothing)
   Evaluated: nothing == (nothing, nothing)
Stacktrace:
 [1] macro expansion
   @ ~/.julia/dev/julia/usr/share/julia/stdlib/v1.10/Test/src/Test.jl:477 [inlined]
 [2] macro expansion
   @ ~/.julia/dev/Zygote/test/gradcheck.jl:181 [inlined]
 [3] macro expansion
   @ ~/.julia/dev/julia/usr/share/julia/stdlib/v1.10/Test/src/Test.jl:1496 [inlined]
 [4] top-level scope
   @ ~/.julia/dev/Zygote/test/gradcheck.jl:147

mcabbott · 2022-12-22T14:57:35Z

src/lib/array.jl

-end
-Base.size(A::OneElement) = map(length, A.axes)
-Base.axes(A::OneElement) = A.axes
-Base.getindex(A::OneElement{T,N}, i::Vararg{Int,N}) where {T,N} = ifelse(i==A.ind, A.val, zero(T))


Deleting this struct makes Flux fail.

It could just be left in deprecations. Or it could be hooked up more narrowly to CR's rule, something like this shouldn't upset 2nd derivative definitions:

ChainRules.∇getindex(x::Array{<:Number,N}, dy, inds::Vararg{Integer,N}) where N = OneElement(dy, inds, axes(x))

But that's piracy...

I didn't bother reverting the deletion into a deprecation because #1328 (comment) was still unresolved, but that seems like the way to go.

Sure. To be clear I think returning one nothing is an upgrade even though it makes those tests fail.

If someone approves JuliaDiff/ChainRules.jl#687 then perhaps CI can be made happy here.

ToucheSir · 2023-05-15T01:32:35Z

Dusting this one off since remaining failures in #1389 have remained quite stubborn. Downstream doesn't appear to have a problem with collapsing zeros, so I don't think it should be breaking?

We have a better rule in Chainrules now

oxinabox · 2023-10-04T14:59:36Z

@ToucheSir what is the status of this right now?

ToucheSir · 2023-10-04T19:30:01Z

I think I was waiting for an opinion on #1328 (comment). This PR means we'll be collapsing zeros more aggressively than Zygote currently does. I'm not sure if that counts as a breaking change or not. I do anticipate it happening more and more if/when we migrate more rules over to ChainRules and use CR zero types more internally.

oxinabox · 2023-10-05T04:31:44Z

I think collapsing zeros more aggressively is fine

ToucheSir · 2023-10-06T03:54:00Z

Zygote's own tests pass now and the Flux failure is due to a broken hessian test passing. That just leaves Molly, which is failing because it overloads Zygote.∇getindex here. Per #1131 (comment), the reason that overload exists is to workaround a correctness issue which ChainRules has already fixed. To that end, 12bdca9 leaves a stub definition in which is non-functional but can be innocuously overriden. Then Molly and any other package which was relying on ∇getindex can simply remove their overloads when upgrading to a new Zygote version. @jgreener64 does that work for you?

jgreener64 · 2023-10-06T15:49:43Z

Thanks for keeping me in the loop here. I tried this PR and Molly with the Zygote.∇getindex method removed from Molly, ChainRules 1.55.0 and Julia 1.9.2. Most tests passed but there was one error when hitting the ChainRules indexing code. I don't know if it is my problem or a ChainRules problem.

The offending line in Molly is https://github.com/JuliaMolSim/Molly.jl/blob/master/src/interactions/implicit_solvent.jl#L642 and the stack trace is below. I can look into it more and open an issue but am posting it here in case anyone can quickly see the problem or the fix.

Otherwise this PR seems good, I can remove the Zygote.∇getindex method and lower bound to the next Zygote release. The stub should stay though, since previous Molly versions did not always upper bound the Zygote version.

Differentiable simulation: Error During Test at /home/jgreener/.julia/dev/Molly/test/zygote.jl:30
  Got exception outside of a @test
  GPU broadcast resulted in non-concrete element type Any.
  This probably means that the function you are broadcasting contains an error or type instability.
  Stacktrace:
    [1] error(s::String)
      @ Base ./error.jl:35
    [2] copy
      @ ~/.julia/packages/GPUArrays/5XhED/src/host/broadcast.jl:34 [inlined]
    [3] materialize(bc::Base.Broadcast.Broadcasted{CUDA.CuArrayStyle{1}, Nothing, ChainRulesCore.var"#49#50", Tuple{CuArray{ChainRulesCore.ProjectTo{AbstractArray, NamedTuple{(:element, :axes), Tuple{ChainRulesCore.ProjectTo{Float64, NamedTuple{(), Tuple{}}}, Tuple{SOneTo{3}}}}}, 1, CUDA.Mem.DeviceBuffer}, CuArray{Union{ChainRulesCore.ZeroTangent, SVector{3, Float64}}, 1, CUDA.Mem.DeviceBuffer}}})
      @ Base.Broadcast ./broadcast.jl:873
    [4] map(f::Function, x::CuArray{ChainRulesCore.ProjectTo{AbstractArray, NamedTuple{(:element, :axes), Tuple{ChainRulesCore.ProjectTo{Float64, NamedTuple{(), Tuple{}}}, Tuple{SOneTo{3}}}}}, 1, CUDA.Mem.DeviceBuffer}, xs::CuArray{Union{ChainRulesCore.ZeroTangent, SVector{3, Float64}}, 1, CUDA.Mem.DeviceBuffer})
      @ GPUArrays ~/.julia/packages/GPUArrays/5XhED/src/host/broadcast.jl:84
    [5] (::ChainRulesCore.ProjectTo{AbstractArray, NamedTuple{(:elements, :axes), Tuple{CuArray{ChainRulesCore.ProjectTo{AbstractArray, NamedTuple{(:element, :axes), Tuple{ChainRulesCore.ProjectTo{Float64, NamedTuple{(), Tuple{}}}, Tuple{SOneTo{3}}}}}, 1, CUDA.Mem.DeviceBuffer}, Tuple{Base.OneTo{Int64}}}}})(dx::CuArray{Union{ChainRulesCore.ZeroTangent, SVector{3, Float64}}, 1, CUDA.Mem.DeviceBuffer})
      @ ChainRulesCore ~/.julia/packages/ChainRulesCore/0t04l/src/projection.jl:238
    [6] ∇getindex(x::CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, dy::CuArray{SVector{3, Float64}, 2, CUDA.Mem.DeviceBuffer}, inds::CuArray{Int64, 2, CUDA.Mem.DeviceBuffer})
      @ ChainRules ~/.julia/packages/ChainRules/RGbGv/src/rulesets/Base/indexing.jl:91
    [7] (::ChainRules.var"#1602#1604"{CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 2, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}})()
      @ ChainRules ~/.julia/packages/ChainRules/RGbGv/src/rulesets/Base/indexing.jl:69
    [8] unthunk
      @ ~/.julia/packages/ChainRulesCore/0t04l/src/tangent_types/thunks.jl:204 [inlined]
    [9] unthunk(x::ChainRulesCore.InplaceableThunk{ChainRulesCore.Thunk{ChainRules.var"#1602#1604"{CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 2, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}}}, ChainRules.var"#1601#1603"{CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 2, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}}})
      @ ChainRulesCore ~/.julia/packages/ChainRulesCore/0t04l/src/tangent_types/thunks.jl:237
   [10] wrap_chainrules_output
      @ ~/.julia/dev/Zygote/src/compiler/chainrules.jl:110 [inlined]
   [11] map
      @ ./tuple.jl:275 [inlined]
   [12] wrap_chainrules_output
      @ ~/.julia/dev/Zygote/src/compiler/chainrules.jl:111 [inlined]
   [13] (::Zygote.ZBack{ChainRules.var"#view_pullback#1612"{CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, Tuple{ChainRulesCore.NoTangent}}})(dy::CuArray{SVector{3, Float64}, 2, CUDA.Mem.DeviceBuffer})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/chainrules.jl:211
   [14] Pullback
      @ ~/.julia/dev/Molly/src/interactions/implicit_solvent.jl:642 [inlined]
   [15] (::Zygote.Pullback{Tuple{typeof(born_radii_and_grad), ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}}, Any})(Δ::Tuple{CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, CuArray{Float64, 2, CUDA.Mem.DeviceBuffer}})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [16] Pullback
      @ ~/.julia/dev/Molly/src/interactions/implicit_solvent.jl:1066 [inlined]
   [17] (::Zygote.Pullback{Tuple{Molly.var"##forces#173", Int64, typeof(forces), ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}, System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, NeighborList{CuArray{Tuple{Int32, Int32, Bool}, 1, CUDA.Mem.DeviceBuffer}}}, Any})(Δ::CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [18] Pullback
      @ ~/.julia/dev/Molly/src/interactions/implicit_solvent.jl:1065 [inlined]
   [19] (::Zygote.Pullback{Tuple{typeof(Core.kwcall), NamedTuple{(:n_threads,), Tuple{Int64}}, typeof(forces), ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}, System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, NeighborList{CuArray{Tuple{Int32, Int32, Bool}, 1, CUDA.Mem.DeviceBuffer}}}, Any})(Δ::CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [20] Pullback
      @ ~/.julia/dev/Molly/src/force.jl:337 [inlined]
   [21] (::Zygote.Pullback{Tuple{Molly.var"##forces#129", Int64, typeof(forces), System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, NeighborList{CuArray{Tuple{Int32, Int32, Bool}, 1, CUDA.Mem.DeviceBuffer}}}, Any})(Δ::CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [22] Pullback
      @ ~/.julia/dev/Molly/src/force.jl:305 [inlined]
   [23] (::Zygote.Pullback{Tuple{typeof(Core.kwcall), NamedTuple{(:n_threads,), Tuple{Int64}}, typeof(forces), System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, NeighborList{CuArray{Tuple{Int32, Int32, Bool}, 1, CUDA.Mem.DeviceBuffer}}}, Any})(Δ::CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [24] Pullback
      @ ~/.julia/dev/Molly/src/force.jl:23 [inlined]
   [25] (::Zygote.Pullback{Tuple{Molly.var"##accelerations#111", Int64, typeof(accelerations), System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, NeighborList{CuArray{Tuple{Int32, Int32, Bool}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{Zygote.Pullback{Tuple{typeof(Core.kwcall), NamedTuple{(:n_threads,), Tuple{Int64}}, typeof(forces), System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, NeighborList{CuArray{Tuple{Int32, Int32, Bool}, 1, CUDA.Mem.DeviceBuffer}}}, Any}, Zygote.Pullback{Tuple{typeof(Base.Broadcast.materialize), CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}}, Tuple{}}, Zygote.Pullback{Tuple{Type{NamedTuple{(:n_threads,)}}, Tuple{Int64}}, Tuple{Zygote.Pullback{Tuple{Type{NamedTuple{(:n_threads,), Tuple{Int64}}}, Tuple{Int64}}, Tuple{Zygote.var"#2224#back#315"{Zygote.Jnew{NamedTuple{(:n_threads,), Tuple{Int64}}, Nothing, true}}}}}}, Zygote.Pullback{Tuple{typeof(Base.Broadcast.broadcasted), typeof(/), CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, Tuple{Zygote.var"#2017#back#204"{typeof(identity)}, Zygote.var"#2017#back#204"{typeof(identity)}, Zygote.Pullback{Tuple{typeof(Base.Broadcast.broadcastable), CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}}, Tuple{}}, Zygote.var"#2849#back#672"{Zygote.var"#map_back#666"{typeof(Base.Broadcast.broadcastable), 1, Tuple{Tuple{}}, Tuple{Val{0}}, Tuple{}}}, Zygote.var"#2173#back#293"{Zygote.var"#291#292"{Tuple{Tuple{Nothing, Nothing}, Tuple{}}, Zygote.var"#combine_styles_pullback#1166"{Tuple{Nothing, Nothing, Nothing}}}}, Zygote.Pullback{Tuple{typeof(Base.Broadcast.broadcastable), CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, Tuple{}}, Zygote.var"#2173#back#293"{Zygote.var"#291#292"{Tuple{NTuple{4, Nothing}, Tuple{}}, Molly.var"#1348#back#759"{Molly.var"#bc_fwd_back#527"{3, Float64, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, ForwardDiff.Dual{Nothing, Float64, 4}}, 1, CUDA.Mem.DeviceBuffer}}}}}}}, Zygote.var"#2017#back#204"{typeof(identity)}, Zygote.Pullback{Tuple{typeof(masses), System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{Zygote.var"#2184#back#303"{Zygote.var"#back#302"{:masses, Zygote.Context{false}, System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}}}}}})(Δ::CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [26] Pullback
      @ ~/.julia/dev/Molly/src/force.jl:22 [inlined]
   [27] (::Zygote.Pullback{Tuple{typeof(Core.kwcall), NamedTuple{(:n_threads,), Tuple{Int64}}, typeof(accelerations), System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, NeighborList{CuArray{Tuple{Int32, Int32, Bool}, 1, CUDA.Mem.DeviceBuffer}}}, Any})(Δ::CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [28] Pullback
      @ ~/.julia/dev/Molly/src/simulators.jl:147 [inlined]
   [29] (::Zygote.Pullback{Tuple{Molly.var"##simulate!#204", Int64, Bool, typeof(simulate!), System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, VelocityVerlet{Float64, RescaleThermostat{Float64}}, Int64}, Any})(Δ::Nothing)
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [30] Pullback
      @ ~/.julia/dev/Molly/src/simulators.jl:128 [inlined]
   [31] (::Zygote.Pullback{Tuple{typeof(Core.kwcall), NamedTuple{(:n_threads,), Tuple{Int64}}, typeof(simulate!), System{3, true, Float64, CuArray{Atom{Float64, Float64, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, CubicBoundary{Float64}, CuArray{SVector{3, Float64}, 1, CUDA.Mem.DeviceBuffer}, Vector{Any}, Nothing, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Tuple{InteractionList2Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicBond{Float32, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}}, Tuple{ImplicitSolventOBC{Float64, Float64, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Float64, Float64, Float64, CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}, SubArray{Float64, 2, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}, Tuple{CuArray{Int64, 2, CUDA.Mem.DeviceBuffer}}, false}}}, Tuple{}, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, Tuple{}, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}, CuArray{Float64, 1, CUDA.Mem.DeviceBuffer}}, VelocityVerlet{Float64, RescaleThermostat{Float64}}, Int64}, Any})(Δ::Nothing)
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [32] Pullback
      @ ~/.julia/dev/Molly/test/zygote.jl:151 [inlined]
   [33] (::Zygote.Pullback{Tuple{var"#loss#41"{Bool, Bool, Bool, Bool, Bool, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, Vector{Float64}, CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Vector{SVector{3, ForwardDiff.Dual{Nothing, Float64, 1}}}, Vector{SVector{3, ForwardDiff.Dual{Nothing, Float64, 1}}}, Vector{SVector{3, Float64}}, Vector{SVector{3, Float64}}, VelocityVerlet{Float64, RescaleThermostat{Float64}}, CubicBoundary{Float64}, Float64, Int64, Int64, var"#mean_min_separation#30"{var"#abs2_vec#29"}}, Float64, Float64}, Any})(Δ::Float64)
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface2.jl:0
   [34] (::Zygote.var"#75#76"{Zygote.Pullback{Tuple{var"#loss#41"{Bool, Bool, Bool, Bool, Bool, DistanceNeighborFinder{CuArray{Bool, 2, CUDA.Mem.DeviceBuffer}, Float64}, InteractionList4Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{PeriodicTorsion{6, Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, InteractionList3Atoms{CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{HarmonicAngle{Float64, Float64}, 1, CUDA.Mem.DeviceBuffer}}, Vector{Float64}, CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, CuArray{Int32, 1, CUDA.Mem.DeviceBuffer}, Tuple{LennardJones{false, DistanceCutoff{Float64, Float64, Float64}, Int64, Int64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}, CoulombReactionField{Float64, Float64, Int64, Float64, Unitful.FreeUnits{(), NoDims, nothing}, Unitful.FreeUnits{(), NoDims, nothing}}}, Vector{SVector{3, ForwardDiff.Dual{Nothing, Float64, 1}}}, Vector{SVector{3, ForwardDiff.Dual{Nothing, Float64, 1}}}, Vector{SVector{3, Float64}}, Vector{SVector{3, Float64}}, VelocityVerlet{Float64, RescaleThermostat{Float64}}, CubicBoundary{Float64}, Float64, Int64, Int64, var"#mean_min_separation#30"{var"#abs2_vec#29"}}, Float64, Float64}, Any}})(Δ::Float64)
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface.jl:45
   [35] gradient(::Function, ::Float64, ::Vararg{Float64})
      @ Zygote ~/.julia/dev/Zygote/src/compiler/interface.jl:97
   [36] macro expansion
      @ ~/.julia/dev/Molly/test/zygote.jl:200 [inlined]
   [37] macro expansion
      @ ~/soft/julia/julia-1.9.2/share/julia/stdlib/v1.9/Test/src/Test.jl:1498 [inlined]
   [38] top-level scope
      @ ~/.julia/dev/Molly/test/zygote.jl:31
   [39] include(fname::String)
      @ Base.MainInclude ./client.jl:478
   [40] top-level scope
      @ ~/.julia/dev/Molly/test/runtests.jl:94
   [41] include(mod::Module, _path::String)
      @ Base ./Base.jl:457
   [42] exec_options(opts::Base.JLOptions)
      @ Base ./client.jl:307
   [43] _start()
      @ Base ./client.jl:522

ToucheSir · 2023-10-06T20:39:00Z

Thanks for looking into this. It is possible to retroactively upper-bound the Zygote dep for older versions of Molly in the registry, but that would be more work and reduce future version compatibility quite a bit more than keeping the stub. I also don't know what the error you're running into could be, but we could always hold off on tagging until you've figured it out.

jgreener64 · 2023-10-09T18:17:28Z

I fixed the above issue so I think this PR should be merged and I can lower bound on the next Zygote release with the appropriate changes.

jgreener64 · 2023-10-25T13:26:07Z

Any chance this could be merged and tagged?

test/gradcheck.jl

jgreener64 · 2023-10-25T19:10:31Z

Thanks!

marius311 · 2023-10-26T08:13:40Z

This finally kills a very long-standing fork I've been having to keep around for a project that needed this, thank you @ToucheSir!

bicycle1885 · 2023-11-07T08:04:27Z

I'm not perfectly sure but this change might have caused a regression I reported here: JuliaML/MLUtils.jl#170.

ToucheSir mentioned this pull request Dec 1, 2022

Iterated gradients error #1327

Open

This was referenced Dec 21, 2022

getindex for CuArray to fix repeated indices error #1131

Closed

Incorrect derivative of getindex() with repeating indices on CuArrays #821

Open

mcabbott reviewed Dec 22, 2022

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mcabbott mentioned this pull request Dec 22, 2022

@non_differentiable _denom JuliaDiff/ChainRules.jl#687

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ToucheSir mentioned this pull request Mar 12, 2023

Array getindex rule unable to handle Zero types and NotImplemented JuliaDiff/ChainRules.jl#697

Open

mcabbott mentioned this pull request Apr 25, 2023

Error for quadratic function with hessian_reverse #1414

Open

ToucheSir force-pushed the bc/rm-getindex-adjoint branch from d73f176 to 3e1847d Compare May 15, 2023 00:38

ToucheSir marked this pull request as ready for review May 15, 2023 01:30

oxinabox mentioned this pull request May 18, 2023

Bring over OneElement for scalar getindex JuliaDiff/ChainRules.jl#717

Merged

Excise getindex adjoint

6edfce9

We have a better rule in Chainrules now

ToucheSir force-pushed the bc/rm-getindex-adjoint branch from 84b3079 to 6edfce9 Compare September 8, 2023 03:15

ToucheSir mentioned this pull request Sep 8, 2023

Remove redundant sum() rules #1453

Open

CarloLucibello closed this Oct 5, 2023

CarloLucibello reopened this Oct 5, 2023

ToucheSir added 3 commits October 5, 2023 15:55

Allow collapsed zeros in getindex tests

4cf706d

Mark hessian_reverse tests unbroken

e1b5e0c

Keep ∇getindex function stub to avoid downstream breakage

12bdca9

ToucheSir mentioned this pull request Oct 24, 2023

Test changes from https://github.com/FluxML/ZygoteRules.jl/pull/26 #1466

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2 tasks

CarloLucibello approved these changes Oct 25, 2023

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ToucheSir commented Oct 25, 2023

View reviewed changes

test/gradcheck.jl Outdated Show resolved Hide resolved

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Use === nothing in tests

08e0cd8

ToucheSir merged commit fbe8271 into master Oct 25, 2023
9 of 13 checks passed

ToucheSir deleted the bc/rm-getindex-adjoint branch October 25, 2023 19:07

devmotion mentioned this pull request Oct 26, 2023

Fix tests #1467

Merged

devmotion mentioned this pull request Oct 26, 2023

Fix test that is not broken anymore FluxML/Flux.jl#2349

Merged

jeremiedb mentioned this pull request Nov 15, 2023

Problem with RNN and CUDA. FluxML/Flux.jl#2352

Open

ToucheSir mentioned this pull request Jan 8, 2024

Hotfix for new OneElement on GPU FluxML/Flux.jl#2368

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Excise getindex adjoint #1328

Excise getindex adjoint #1328

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Excise getindex adjoint #1328

Excise getindex adjoint #1328

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