Example: GPU 0
Example: GPU 1
Energies and forces evaluated by MACEModels eventually become garbage values after some number of structure evaluations.
This is probably not related to using PythonCall/PyCall, nor to premature garbage collection due to multithreading. (Tested both)
MACE doesn't offer support for running on a specific GPU by default, and now I think I know why.
Example: GPU 0
Example: GPU 1
Energies and forces evaluated by MACEModels eventually become garbage values after some number of structure evaluations.
This is probably not related to using PythonCall/PyCall, nor to premature garbage collection due to multithreading. (Tested both)
MACE doesn't offer support for running on a specific GPU by default, and now I think I know why.