Adapt verlet list to npt simulations#172
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Can you do the same for the CPU implementation, and add tests for both? |
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cscs-ci run |
Luthaf
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Jun 23, 2026
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Make the device backend stateful so Vesin's own Verlet skin reuse spans steps instead of reimplementing a displacement check in the adapter: - VesinDeviceNeighborList(skin=) holds a persistent NeighborList, rebuilt only when the cutoff changes; build_device calls .compute on it so Vesin decides rebuild-vs-reuse internally (and gains NPT box-change reuse once Luthaf#172 lands). - needs_rebuild now returns a device-resident True (a no-op signal): the consumer always calls build_device and Vesin makes reuse cheap. - device_neighbor_list(skin=) plumbs the skin through the factory. Tests updated: needs_rebuild delegation + a skin>0 reuse-correctness check (reused list still matches a fresh build, since Vesin filters to the true cutoff on reuse). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
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cscs-ci run (@GardevoirX I also added you to the config, so you can trigger CI next time) |
Luthaf
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Jun 24, 2026
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Thanks @GardevoirX! |
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Currently we rebuild the verlet list every time the box changes, which prohibits the application of verlet list to npt simulations.
By following lammps's implementation (see below), I adapted it, and tested on a 1k atoms system. By setting
skin=2.0, the simulation performance changed from4.4e-2 s/stepto3.7e-2 s/stephttps://github.com/lammps/lammps/blob/3bfc12b02799eedf79d779d66fad8c4c60554084/src/neighbor.cpp#L2434-L2448