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glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
http://glotzerlab.engin.umich.edu/hoomd-blue
BSD 3-Clause "New" or "Revised" License
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DPD should work with rigid bodies #278

Open joaander opened 6 years ago

joaander commented 6 years ago

Original report by Jens Glaser (Bitbucket: jens_glaser, GitHub: jglaser).

From my recollection, the DPD force compute operates on all particles and computes friction forces. The integrator only operates on the central particles. Therefore computed temperature values are wrong.

The underlying reason is likely the constituent particles have no velocities. If these were computed from the angular velocity, it should work.

A user reported this and the reproducer script is attached.

joaander commented 6 years ago

How would this work with MPI? It would be fairly trivial to implement velocity setting in updateCompositeParticles, but comments seem to indicate that this is run after the ghost update and that ghost constituent particles don't necessarily have their parent central particle ghost available.

joaander commented 5 years ago

Rescheduling to v2.5. It is not clear how to implement this.

bdice commented 5 years ago

This could be temporarily resolved via a documentation update that emphasizes that these two features do not currently interoperate.

github-actions[bot] commented 2 years ago

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] commented 2 years ago

This issue has been automatically closed because it has not had recent activity.

joaander commented 1 year ago

After the changes in #1469, this should now be possible to implement.

joaander commented 1 year ago

Maybe not a good first issue, as this would require adding angular momentum to the ghost particle communication.

github-actions[bot] commented 11 months ago

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] commented 10 months ago

This issue has been automatically closed because it has not had recent activity.