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93 lines (87 loc) · 3.79 KB
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type o3.Irreps('{}x0e'.format(self.max_atom_type)) 64x0e
type self.irreps_node_embedding 128x0e+64x1e+32x2e
irreps_node_input 128x0e+64x1e+32x2e
irreps_node_attr 1x0e
irreps_edge_attr 1x0e+1x1e+1x2e
irreps_node_output 128x0e+64x1e+32x2e
irreps_node_input 128x0e+64x1e+32x2e
irreps_node_attr 1x0e
irreps_edge_attr 1x0e+1x1e+1x2e
irreps_node_output 128x0e+64x1e+32x2e
irreps_node_input 128x0e+64x1e+32x2e
irreps_node_attr 1x0e
irreps_edge_attr 1x0e+1x1e+1x2e
irreps_node_output 128x0e+64x1e+32x2e
irreps_node_input 128x0e+64x1e+32x2e
irreps_node_attr 1x0e
irreps_edge_attr 1x0e+1x1e+1x2e
irreps_node_output 128x0e+64x1e+32x2e
irreps_node_input 128x0e+64x1e+32x2e
irreps_node_attr 1x0e
irreps_edge_attr 1x0e+1x1e+1x2e
irreps_node_output 128x0e+64x1e+32x2e
irreps_node_input 128x0e+64x1e+32x2e
irreps_node_attr 1x0e
irreps_edge_attr 1x0e+1x1e+1x2e
irreps_node_output 512x0e+256x1e+128x2e
pos: torch.Size([4, 3])
edge_src: torch.Size([12])
edge_dst: torch.Size([12])
edge_vec: torch.Size([12, 3])
edge_sh: torch.Size([12, 9])
node_atom: tensor([1, 6, 8, 1], device='cuda:0')
node_atom_onehot: tensor([[0., 1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
[0., 0., 0., 0., 0., 0., 1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
[0., 0., 0., 0., 0., 0., 0., 0., 1., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
[0., 1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.,
0., 0., 0., 0., 0., 0., 0., 0., 0., 0.]], device='cuda:0')
atom_type_lin's input torch.Size([4, 64])
atom_type_lin's output torch.Size([4, 480])
edge_length torch.Size([12])
edge_length_embedding torch.Size([12, 32])
==============================================================
atom_embedding torch.Size([4, 480])
edge_degree_embedding torch.Size([4, 480])
force False
==============================================================
=================Core Part====================================
==============================================================
node_features : torch.Size([4, 480])
node_attr : torch.Size([4, 1])
edge_src : torch.Size([12])
edge_dst : torch.Size([12])
edge_sh : torch.Size([12, 9])
edge_length_embedding : torch.Size([12, 32])
self.norm_1 output torch.Size([4, 480])
torch.Size([4, 480])
self.norm_1 output torch.Size([4, 480])
torch.Size([4, 480])
self.norm_1 output torch.Size([4, 480])
torch.Size([4, 480])
self.norm_1 output torch.Size([4, 480])
torch.Size([4, 480])
self.norm_1 output torch.Size([4, 480])
torch.Size([4, 480])
self.norm_1 output torch.Size([4, 480])
torch.Size([4, 480])
==============================================================
=================Core Part====================================
==============================================================
Energy shape: torch.Size([1, 1])
Force shape: torch.Size([4, 3])
Energy: tensor([[-0.0392]], device='cuda:0', grad_fn=<DivBackward0>)
Forces: tensor([[ 1.1592, 0.8439, -0.5030],
[-1.3922, -0.5172, 0.7785],
[ 0.2644, -0.8023, -0.4532],
[-0.0314, 0.4756, 0.1777]], device='cuda:0', grad_fn=<MulBackward0>)