ur-whitelab / hoomd-tf

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

https://hoomd-tf.readthedocs.io

MIT License

30 stars 8 forks source link

Better warning about nlist overflows #191

Closed whitead closed 4 years ago

whitead commented 4 years ago

Currently, CPU mode can give an error but it's not consistent (segfaults can happen before). GPU will silently corrupt memory if the nlist overflows. We should definitely modulo the size at least to prevent this. We can also unifying reporting by using a TF debugging assertion which will work on GPU/CPU.

whitead commented 4 years ago

193 adds the warning, but there is a new problem that the main thread doesn't cleanly exit if an error is raised during TF execution (which is how the nlist overflow error arises).

whitead commented 4 years ago

Addressed by #206