pair_style runner: support multiple independent instances - #23
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July 29, 2026 09:12
RuNNer's C interface is instance-based now (API_VERSION 3): each pair style instance creates its own interface handle in the constructor (runner_interface_create), passes it as the first argument to every interface call, and destroys it in the destructor. The one-instance-at-a-time restriction and its static counter are gone -- multiple pair_style runner instances (e.g. in hybrid setups) each own an independent potential.
The handle-based RuNNer interface makes every pair_style runner instance an independent potential, so the single-instance restriction is gone. Update the Restrictions section of the pair_runner doc page accordingly and add a regression check to the ml-runner example: in.ml-runner.H2O.multi overlays the same 2G water potential twice via pair_style hybrid/overlay, and check_multi_instance.sh verifies that the overlaid pair energy is exactly twice the single-instance value (in.ml-runner.H2O.single) -- an invariant that shared global state would break. Verified against a LAMMPS build linked with the handle-based libRuNNer: epair doubles to the last printed digit.
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As discussed in the RuNNer club, I gave this piece of work to Claude. Obviously we can discuss all of this, but I think the result is already pretty nice 😊 |
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So far only one pair_style runner could exist per simulation, because the RuNNer library stored its state globally — a second pair style would have overwritten the first one's settings. The pair style even carried a counter to error out in that case.
RuNNer's interface is now instance-based: the pair style creates its own interface instance in the constructor (runner_interface_create() returns an opaque handle), passes the handle to every library call, and releases it in the destructor. Each pair_style runner therefore owns a fully independent potential — including different models in one simulation via pair_style hybrid.
Changes: