deepmodeling / deepmodeling/DMFF
[Feature Request] Efficient neighborlist construction/usage plugin for nonbonded force calculation
- Dominant language
- Python
- Stars
- 198
- Forks
- 49
- PR merge metrics
- No merged PRs in 30d
Description
### Summary
Construct neighborlist using non-JITable code (for speed), and use it in downstream nonbonded force calculation.
### Motivation
The construction of nblist is the most time-consuming part of DMFF. This is because the code is written in python and JITted, but automatic differentiation is useless in the usage.
To optimize the code, we can provide a python/c++/CUDA plugin for nblist construction.
### Suggested Solutions
Possible solutions are:
* Code migrated from Gromacs N×N×M clustered neighborlist
* Code migrated from Openmm
* A CUDA kernel developed by @TablewareBox at 2020
### Further Information, Files, and Links
_No response_
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