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Virtual types are not supported in pt; thus, mixed-natoms input is not supported.
For example, given the following atomic types:
frame 0: 0 0 0 0 0
frame 1: 0 0 0 -1 -1
The atomic type of the second frame is equivalent to [0, 0, 0].
The current behavior is that an error is thrown:
E File "/home/jz748/codes/deepmd-kit/deepmd/pt/model/descriptor/dpa1.py", line 196, in forward
E nframes, nloc, nnei = nlist.shape
E nall = extended_coord.view(nframes, -1).shape[1] // 3
E g1_ext = self.type_embedding(extended_atype)
E ~~~~~~~~~~~~~~~~~~~ <--- HERE
E g1_inp = g1_ext[:, :nloc, :]
E g1, g2, h2, rot_mat, sw = self.se_atten(
E File "/home/jz748/codes/deepmd-kit/deepmd/pt/model/network/network.py", line 568, in forward
E
E """
E return self.embedding(atype)
E ~~~~~~~~~~~~~~ <--- HERE
E File "/home/jz748/anaconda3/lib/python3.10/site-packages/torch/nn/modules/sparse.py", line 163, in forward
E def forward(self, input: Tensor) -> Tensor:
E return F.embedding(
E ~~~~~~~~~~~ <--- HERE
E input, self.weight, self.padding_idx, self.max_norm,
E self.norm_type, self.scale_grad_by_freq, self.sparse)
E File "/home/jz748/anaconda3/lib/python3.10/site-packages/torch/nn/functional.py", line 2237, in embedding
E # remove once script supports set_grad_enabled
E _no_grad_embedding_renorm_(weight, input, max_norm, norm_type)
E return torch.embedding(weight, input, padding_idx, scale_grad_by_freq, sparse)
E ~~~~~~~~~~~~~~~ <--- HERE
E RuntimeError: index out of range in self
The text was updated successfully, but these errors were encountered:
Virtual types are not supported in pt; thus, mixed-natoms input is not supported.
For example, given the following atomic types:
The atomic type of the second frame is equivalent to
[0, 0, 0]
.The current behavior is that an error is thrown:
The text was updated successfully, but these errors were encountered: