Question about min_devi_f = 0 in model deviation stage #1690
                  
                    
                      chenggoj
                    
                  
                
                  started this conversation in
                Show and tell
              
            Replies: 0 comments
  
    Sign up for free
    to join this conversation on GitHub.
    Already have an account?
    Sign in to comment
  
        
    
Uh oh!
There was an error while loading. Please reload this page.
Uh oh!
There was an error while loading. Please reload this page.
-
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_fandavg_devi_fshow 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.
Beta Was this translation helpful? Give feedback.
All reactions