search

deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.45k stars 499 forks source link

[BUG]Energy shift in compress model #767

Closed felix5572 closed 3 years ago

felix5572 commented 3 years ago

Summary

deepmd-kit-2.0.0.b2. lmp system and model: water model on dplib. ice07 at 150K 5GPa. I convert the original 1.2 version model to 2.0 version and compress this model. And I use the model to calculate the free energy of water.

And I found a obvious energy shift with compress model compared with original model.

Steps to Reproduce

  1. download the data and json file in dplib http://dplibrary.deepmd.net/#/project_details?project_id=202010.001
  2. compress the model with the dp mentioned above.
  3. calculate the energy of single frame. (There are energy shifts for most of the single frames)
  4. run MD simulation

The energy shfit for about 3 meV per molecular. image

Further Information, Files, and Links https://deepmd-kit.oss-cn-beijing.aliyuncs.com/water_wanghan_models.tar.gz

felix5572 commented 3 years ago

The reason may be that step size is too large when I compress the model.

felix5572 commented 3 years ago

And I figure out that it is just the problem of step size when I compress the model