Error with phi or function boundaries #2122
Comments
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Can you paste the whole log |
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ah you did! |
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I would be grateful if this one could get looked at at some point, it is (I think) the only error holding Molly back from switching to Enzyme for CPU. |
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Yeah sorry I’ve personally been staring at compile time issues recently, if you have a chance to see if you can reduce this a bit further that would be massively appreciated (this is not an error that I can tell a quick fix from the log sadly). |
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Here is a shorter version showing a similar error on main (c24b383), StaticArrays 1.9.8 and Julia 1.10.6. Some ways to remove the error:
using Enzyme, StaticArrays, LinearAlgebra
Enzyme.Compiler.VERBOSE_ERRORS[] = true
struct A{T}
f1::T
end
struct PeriodicTorsion{N, E}
ks::NTuple{N, E}
end
struct InteractionList4Atoms{I, T}
is::I
js::I
inters::T
end
function periodic_torsion_vectors(coords_i, coords_j)
bc_norm = norm(coords_j)
return coords_i, bc_norm
end
function specific_forces!(fs_nounits, coords, sils_4_atoms)
for inter_list in sils_4_atoms
for ind in 1:length(inter_list.is)
i, d = inter_list.is[ind], inter_list.inters[ind]
ab, bc_norm = periodic_torsion_vectors(coords[i], coords[i+1])
fi = d.ks[1] * bc_norm * SVector(1.0, 1.0, 1.0)
sf = A(fi)
fs_nounits[i] += sf.f1
end
end
return fs_nounits
end
inject_interaction(inter) = inter
function inject_inter_list(inter)
inters_grad = inject_interaction.(inter.inters)
InteractionList4Atoms(inter.is, inter.js, inters_grad)
end
function test_forces_grad(sis_in, coords)
sis = inject_inter_list.(sis_in)
fs_nounits = zero(coords)
sis2 = A(sis)
fill!(fs_nounits, zero(eltype(fs_nounits)))
sils_4_atoms = filter(il -> il isa InteractionList4Atoms, values(sis2.f1))
specific_forces!(fs_nounits, coords, sils_4_atoms)
return sum(sum.(abs, fs_nounits))
end
pt1 = [PeriodicTorsion((1.0, 1.0)), PeriodicTorsion((1.0, 1.0))]
sis = (
InteractionList4Atoms([1, 2], [2, 3], pt1),
InteractionList4Atoms([1, 2], [2, 3], pt1),
)
coords = rand(SVector{3, Float64}, 5)
test_forces_grad(sis, coords) # Works
autodiff(
set_runtime_activity(Reverse),
test_forces_grad,
Active,
Const(sis),
Duplicated(copy(coords), zero(coords)),
) |
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I am on Enzyme main (d096464), StaticArrays 1.9.8 and Julia 1.10.6. This is a rather long example but it is self-contained, I found it hard to trim it down. I could get rid of the error in a few ways, for example by removing
normor inlining some functions, but nothing I tried fixed it in the larger codebase. The full error is attached as error.txt.The text was updated successfully, but these errors were encountered: