Question about min_devi_f = 0 in model deviation stage #1690
chenggoj
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Description:
During the model deviation stage of DP-GEN (iter01), I noticed that
min_devi_f
(minimum force deviation) is exactly 0 in many steps of the LAMMPS NN-MD simulation. This occurs frequently across different timesteps whilemax_devi_f
andavg_devi_f
show reasonable values.Relevant parameters from my
param.json
:Sample Data
Here's a snippet from my model_devi.out showing this behavior:
step max_devi_v min_devi_v avg_devi_v max_devi_f min_devi_f avg_devi_f
0 2.768609e-02 6.873493e-03 1.552153e-02 6.995181e-01 4.756727e-02 2.233931e-01
1000 8.919899e-02 1.897480e-02 5.112303e-02 1.636830e+01 0.000000e+00 3.319308e-01
2000 1.112451e-01 1.439360e-02 4.925055e-02 1.777609e+01 0.000000e+00 3.864138e-01
3000 8.376999e-01 7.933874e-02 3.993526e-01 3.052900e+02 0.000000e+00 3.898055e+00
4000 2.256255e+00 1.833313e-01 1.127322e+00 1.236023e+02 0.000000e+00 5.874100e+00
5000 1.256377e+00 1.153748e-01 6.713597e-01 1.745688e+02 0.000000e+00 6.884596e+00
6000 1.102776e+00 4.864065e-02 5.888506e-01 1.176719e+02 0.000000e+00 5.836812e+00
7000 9.601822e-01 1.028447e-01 5.532940e-01 1.423400e+02 0.000000e+00 6.794675e+00
8000 1.025749e+00 6.784166e-02 6.165037e-01 1.551683e+02 0.000000e+00 6.406366e+00
9000 1.098593e+00 1.017746e-01 6.343627e-01 1.686362e+02 0.000000e+00 5.894105e+00
10000 1.327279e+00 1.758605e-01 7.034756e-01 1.214956e+02 1.378852e-03 6.116430e+00
11000 1.313640e+00 5.598873e-02 7.357472e-01 1.704027e+02 0.000000e+00 6.394900e+00
12000 1.176754e+00 1.098788e-01 6.220313e-01 1.635384e+02 3.194611e-03 5.959711e+00
13000 1.138455e+00 3.650621e-02 6.511989e-01 1.378689e+02 0.000000e+00 6.116118e+00
14000 1.065351e+00 4.357848e-02 6.188082e-01 1.784189e+02 6.622296e-02 6.336310e+00
15000 1.005644e+00 1.336446e-01 6.560449e-01 1.601262e+02 0.000000e+00 6.560284e+00
16000 1.077902e+00 1.959097e-01 6.466314e-01 1.576194e+02 0.000000e+00 6.524390e+00
17000 1.041869e+00 1.562755e-01 6.219213e-01 1.865414e+02 4.931797e-02 6.313256e+00
18000 1.037294e+00 1.118517e-01 6.026657e-01 1.854644e+02 0.000000e+00 6.767444e+00
Questions
Any insights or guidance would be appreciated.
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