🐛 [BUG] Batchsize Problem in PerAtomMSELoss

[QuantumMisaka]

🐛 [BUG] Batchsize Problem in PerAtomMSELoss

[QuantumMisaka]

I guess the error reason may lines in my dataset, which has different atoms number in each structure frame.
But I cannot find a way to load multiple dataset in our yaml input , which can be easily done in deepmd json-format input file.

[QuantumMisaka]

The problem lies in the format of loss function. After I changed the format of loss function:

# loss function
loss_coeffs:   # different weights to use in a weighted loss functions
  forces:   # if using PerAtomMSELoss, a default weight of 1:1 on each should work well
    - 5
    - MSELoss
  total_energy:                                                                    
    - 1
    - MSELoss

batch_size can be any number and no problem emerged.

I think the problem is in the funtion of PerAtomMSELoss

[Hongyu-yu]

You should use

loss_coeffs:   # different weights to use in a weighted loss functions
  forces:   1.0
  total_energy:                                                                    
    - 1.0
    - PerAtomMSELoss

instead of

loss_coeffs:   # different weights to use in a weighted loss functions
  forces:   # if using PerAtomMSELoss, a default weight of 1:1 on each should work well
    - 1
    - PerAtomMSELoss
  total_energy:                                                                    
    - 1

PerAtomMSELoss works for total_energy instead of forces.

[Linux-cpp-lisp]

@Hongyu-yu is entirely right here; thanks for responding to this!

I've added a better error message for this case.