Add EK species/container tau cross-check#5383
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jngrad merged 3 commits intoJun 23, 2026
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…19) EKContainer::add_in_core validated only floating-point precision and the MPI Cartesian-communicator observer, never comparing the new species' tau against the container's tau. An EKSpecies derives all of its MD<->lattice conversion factors (diffusion, flux, energy, external e-field) from its own tau, while the integrator and the MD-tau veto use the container tau. When the two differ, effective diffusion/flux/mobility are wrong by a factor of tau_species/tau_container with no error raised: ekcontainer.add(species) succeeded silently. Add a tau comparison inside the existing parallel_try_catch lambda, next to the precision/observer checks, throwing std::runtime_error when the species tau differs from the container tau. The check runs under the same coordinated parallel_try_catch on every rank, so it cannot diverge. This PREVENTs the inconsistent input rather than silently rescaling baked-in conversion factors, matching how every other add-time mismatch in this path is treated and the documented contract that tau must be an integer multiple of the MD time step on both classes. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
…ies-tau-crosscheck
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EKContainer::add_in_core validated only floating-point precision and the
MPI Cartesian-communicator observer, never comparing the new species' tau
against the container's tau. An EKSpecies derives all of its MD<->lattice
conversion factors (diffusion, flux, energy, external e-field) from its own
tau, while the integrator and the MD-tau veto use the container tau. When
the two differ, effective diffusion/flux/mobility are wrong by a factor of
tau_species/tau_container with no error raised: ekcontainer.add(species)
succeeded silently.
Add a tau comparison inside the existing parallel_try_catch lambda, next to
the precision/observer checks, throwing std::runtime_error when the species
tau differs from the container tau. The check runs under the same
coordinated parallel_try_catch on every rank, so it cannot diverge. This
PREVENTs the inconsistent input rather than silently rescaling baked-in
conversion factors, matching how every other add-time mismatch in this path
is treated and the documented contract that tau must be an integer multiple
of the MD time step on both classes.
Co-Authored-By: Claude Opus 4.8 noreply@anthropic.com
🤖 Generated with Claude Code