deepmodeling / deepmodeling/deepmd-kit

Reproducibility of LAMMPS run with DP potential

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#3,270 18 comments 0 reactions 0 assignees View on GitHub
enhancement
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Python
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Description

### Summary

Hello,

I’m currently attempting to replicate an NVT simulation. I’ve set the seed for the initial velocity and confirmed that the initial velocity is consistent. I am also using the same machine and same version to run the simulation (single processor). However, I’ve noticed that up to a certain time-step, the positions and velocities start to deviate. I checked the previous cases #1656 and #2270, and it seems this issue came from truncation error. I wonder if there is a way to improve the precision to avoid this from happening? I would like to get a deterministic simulation that I can reproduce with exactly the same result using the same inputs. Thanks!

### DeePMD-kit Version

v2.2.1

### TensorFlow Version

-

### Python Version, CUDA Version, GCC Version, LAMMPS Version, etc

_No response_

### Details

I’m currently attempting to replicate an NVT simulation. I’ve set the seed for the initial velocity and confirmed that the initial velocity is consistent. I am also using the same machine and same version to run the simulation (single processor). However, I’ve noticed that up to a certain time-step, the positions and velocities start to deviate. I checked the previous cases #1656 and #2270 , and it seems this issue came from truncation error. I wonder if there is a way to improve the precision to avoid this from happening? I would like to get a deterministic simulation that I can reproduce with exactly the same result using the same inputs.

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