[BUG] DPA-2 `nsel` and `three_body_sel` cannot be auto; `three_body_sel` is not checked
Closed this issue · 0 comments
njzjz commented
Bug summary
Have to set sel
and three_body_sel
manually. three_body_sel
is not checked.
DeePMD-kit Version
devel
Backend and its version
PyTorch v2.5.0+cu124-g32f585d9346
How did you download the software?
Built from source
Input Files, Running Commands, Error Log, etc.
"descriptor": {
"type": "dpa2",
"repinit": {
"tebd_dim": 8,
"rcut": 6.0,
"rcut_smth": 0.5,
"nsel": "auto",
"neuron": [
5,
5,
5
],
"axis_neuron": 5,
"activation_function": "tanh",
"three_body_sel": "auto",
"three_body_rcut": 4.0,
"three_body_rcut_smth": 3.5,
"use_three_body": true
},
"repformer": {
"rcut": 4.0,
"rcut_smth": 3.5,
"nsel": "auto",
"nlayers": 3,
"g1_dim": 5,
"g2_dim": 5,
"attn2_hidden": 5,
"attn2_nhead": 4,
"attn1_hidden": 5,
"attn1_nhead": 4,
"axis_neuron": 4,
"update_h2": false,
"update_g1_has_conv": true,
"update_g1_has_grrg": true,
"update_g1_has_drrd": true,
"update_g1_has_attn": false,
"update_g2_has_g1g1": false,
"update_g2_has_attn": false,
"update_style": "res_residual",
"update_residual": 0.01,
"update_residual_init": "norm",
"attn2_has_gate": true,
"use_sqrt_nnei": true,
"g1_out_conv": true,
"g1_out_mlp": true
},
"add_tebd_to_repinit_out": false
},
Steps to Reproduce
Go to examples/water/dpa2
and change nsel
values to auto
.
Further Information, Files, and Links
No response