Dominic Rufa

Results 14 comments of Dominic Rufa

is there a way to make this consistent within OpenMM so that we don't have to be hacky with this object? and so it works seamlessly with repos like [openmmtools](https://github.com/choderalab/openmmtools)....

hm, so i took a stab at profiling cpu vs gpu integration time with a `TorchForce` equipped/unequipped. I took the [HostGuestExplicit](https://openmmtools.readthedocs.io/en/0.18.1/api/generated/openmmtools.testsystems.HostGuestExplicit.html#openmmtools.testsystems.HostGuestExplicit), treated the guest molecule (30 atoms) with the `TorchANI`...

@peastman , @raimis , i was surprised by the variance in the `TorchANI`-equipped gpu simulation compared to the other three integration time profiles. is there a speculation as to why...

Interestingly, if i use the `context.getState` and pull the energy/forces on the GPU, i see that: ``` the energy evaluation time of the non-torch forces is: 0.0001876354217529297 the force evaluation...