search

MDIL-SNU / SevenNet

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
https://pubs.acs.org/doi/10.1021/acs.jctc.4c00190
GNU General Public License v3.0
133 stars 17 forks source link

Broadcast statistics computed on dataset when using DDP #107

Open YutackPark opened 1 month ago

YutackPark commented 1 month ago

Currently, 7net redundantly computes the statistics of dataset and retrieve shift scale for each process. It may run incorrectly if some shift scale is obtained from a regression model, if the algorithm is not deterministic.

While there is no such method exists in 7net (at least for now) and we use fixed random seed for numpy and torch at the beginning, it is still good practice to ensure it.