deepmodeling / deepmodeling/deepmd-kit
Reproducibility of LAMMPS run with DP potential
- Dominant language
- 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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