RuntimeError: CUDA error: device-side assert triggered #39

gvishwak-ornl · 2024-03-06T22:14:25Z

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.
--------------------------------------------------------------------------

Here's the LAMMPS input file:

sample3

units metal
boundary p p p
atom_style atomic

neighbor 2.0 bin
neigh_modify every 10 delay 0 check no

read_data coordinates.lmp

pair_style allegro
pair_coeff * * ../allegro.pth H C O Sc

velocity all create 150 23456

fix 1 all nvt temp 150 150 0.5
timestep 0.0005
thermo_style custom step pe ke etotal temp press vol
thermo 100
dump 1 all custom 1 1.dump id element x y z
dump_modify 1 element H C O Sc

run 2000

fix 1 all nvt temp 150 150 0.5
timestep 0.0005
thermo_style custom step pe ke etotal temp press vol
thermo 1
dump 2 all custom 1 2.dump id element x y z
dump_modify 2 element H C O Sc

run 10000

The text was updated successfully, but these errors were encountered:

Linux-cpp-lisp · 2024-03-29T15:23:46Z

Hi @gvishwak-ornl ,

Thanks for your interest in our code!

Do you happen to have the rest of the traceback log with the assert messages themselves? I assume they were the index out of range errors?

You are running in LAMMPS, correct? Which branch of pair_allegro, and are you doing anything unusual in your simulation setup?

gvishwak-ornl · 2024-04-01T16:14:01Z

Hi,
I have updated my original comment to include the complete log as well as the LAMMPS input script. You are right, they are the index out of bounds errors.
I used the main branch of pair_allegro to patch LAMMPS, and as you can see from the script, the simulation setup is quite standard. I was initially using pair_nequip for this, but I was getting out of memory errors with that.

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RuntimeError: CUDA error: device-side assert triggered #39

RuntimeError: CUDA error: device-side assert triggered #39

gvishwak-ornl commented Mar 6, 2024 •

edited

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Linux-cpp-lisp commented Mar 29, 2024

gvishwak-ornl commented Apr 1, 2024

RuntimeError: CUDA error: device-side assert triggered #39

RuntimeError: CUDA error: device-side assert triggered #39

Comments

gvishwak-ornl commented Mar 6, 2024 • edited Loading

sample3

Linux-cpp-lisp commented Mar 29, 2024

gvishwak-ornl commented Apr 1, 2024

gvishwak-ornl commented Mar 6, 2024 •

edited

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