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mphowardlab / azplugins

A HOOMD-blue component for soft matter simulations.
BSD 3-Clause "New" or "Revised" License
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Compute center of mass velocity of a group of particles #64

Closed mphoward closed 2 years ago

mphoward commented 2 years ago

This PR implements a CPU compute to add up the velocity of a group of particles. This is useful in MPI simulations because it bypasses needing to pull a snapshot onto the root rank in python. It could be implemented on the GPU too using thrust::transform_reduce, but I don't have a GPU for testing and don't need it right now.

mphoward commented 2 years ago

I confirmed that this analyzer produces the same results as one written in Python on stampede2. @astatt could you please review when you get a chance so I can merge?

astatt commented 2 years ago

If we every need the GPU component, I can add it and test it.

mphoward commented 2 years ago

If we every need the GPU component, I can add it and test it.

Sounds good! Arash's student could also implement this if he wants to use this analyzer on their GPUs. I wrote it because of how slow the Python analyzer was on Stampede2, but they see similar behavior due to host-device copy bottleneck.