Get the following error when running a standard NVT simulation.
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-247-g9d9dbc1fa8-modified)
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [64,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [65,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [66,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [67,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [68,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [69,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [70,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [71,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [72,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [73,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [74,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [75,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [2,0,0], thread: [116,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [2,0,0], thread: [117,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [2,0,0], thread: [118,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [2,0,0], thread: [119,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [2,0,0], thread: [120,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [2,0,0], thread: [121,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [99,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [100,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [101,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [126,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [127,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [0,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [1,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [2,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [3,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [28,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [29,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [30,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [31,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [32,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [33,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [34,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [35,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [36,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [61,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [62,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [63,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [32,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [33,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [34,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [35,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [36,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [37,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [38,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [39,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [40,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [41,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [63,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [97,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [98,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [99,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [100,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [101,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [102,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [103,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [104,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [105,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [124,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [125,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [126,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [1,0,0], thread: [127,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [7,0,0], thread: [16,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [7,0,0], thread: [17,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [7,0,0], thread: [18,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [64,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [65,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [66,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [67,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [68,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [69,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [70,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [71,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [72,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [73,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [74,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [84,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [85,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [86,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [87,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [88,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [0,0,0], thread: [89,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
/opt/conda/conda-bld/pytorch_1659484803030/work/aten/src/ATen/native/cuda/IndexKernel.cu:91: operator(): block: [8,0,0], thread: [71,0,0] Assertion `index >= -sizes[i] && index < sizes[i] && "index out of bounds"` failed.
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using 128 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (0 0 0) to (15.3819 15.3819 12.4454)
reading atoms ...
144 atoms
read_data CPU = 0.007 seconds
Allegro is using device cuda
Allegro: Loading model from ../allegro.pth
Allegro: Freezing TorchScript model...
Type mapping:
Allegro type | Allegro name | LAMMPS type | LAMMPS name
0 | H | 1 | H
1 | C | 2 | C
2 | O | 3 | O
3 | Sc | 4 | Sc
Neighbor list info ...
update: every = 10 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65, bins = 6 6 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair allegro, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair allegro, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.0005
Exception: The following operation failed in the TorchScript interpreter.
Traceback of TorchScript, serialized code (most recent call last):
File "code/__torch__/nequip/nn/_grad_output.py", line 32, in forward
_7 = torch.append(_3, data[k])
func0 = self.func
data0 = (func0).forward(data, )
~~~~~~~~~~~~~~ <--- HERE
of = self.of
_8 = [torch.sum(data0[of])]
File "code/__torch__/nequip/nn/_graph_mixin.py", line 28, in layer_norm
input1 = (radial_basis).forward(input0, )
input2 = (spharm).forward(input1, )
input3 = (allegro).forward(input2, )
~~~~~~~~~~~~~~~~ <--- HERE
input4 = (edge_eng).forward(input3, )
input5 = (edge_eng_sum).forward(input4, )
File "code/__torch__/allegro/nn/_allegro.py", line 113, in AD_unsqueeze_multiple
_18 = annotate(List[Optional[Tensor]], [active_edges])
prev_mask = torch.gt(torch.index(cutoff_coeffs, _18), 0)
_19 = torch.nonzero(torch.gt(cutoff_coeffs, 0))
~~~~~~~~~~~~~ <--- HERE
active_edges0 = torch.squeeze(_19, -1)
_25 = torch.cat(latent_inputs_to_cat, -1)
Traceback of TorchScript, original code (most recent call last):
File ".../lib/python3.10/site-packages/nequip/nn/_grad_output.py", line 85, in forward
wrt_tensors.append(data[k])
# run func
data = self.func(data)
~~~~~~~~~ <--- HERE
# Get grads
grads = torch.autograd.grad(
File ".../lib/python3.10/site-packages/nequip/nn/_graph_mixin.py", line 356, in layer_norm
def forward(self, input: AtomicDataDict.Type) -> AtomicDataDict.Type:
for module in self:
input = module(input)
~~~~~~ <--- HERE
return input
File ".../lib/python3.10/site-packages/allegro/nn/_allegro.py", line 497, in AD_unsqueeze_multiple
cutoff_coeffs = cutoff_coeffs_all[layer_index]
prev_mask = cutoff_coeffs[active_edges] > 0
active_edges = (cutoff_coeffs > 0).nonzero().squeeze(-1)
~~~~~~~~~~~~~~~~~~~~~~~~~ <--- HERE
# Compute latents
RuntimeError: CUDA error: device-side assert triggered
CUDA kernel errors might be asynchronously reported at some other API call,so the stacktrace below might be incorrect.
For debugging consider passing CUDA_LAUNCH_BLOCKING=1.
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------