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lcpp-org / crane

A MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems.
https://crane-plasma-chemistry.readthedocs.io/
GNU Lesser General Public License v2.1
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Incorrect jacobians for tabulated rate coefficients #69

Open keniley1 opened 3 years ago

keniley1 commented 3 years ago

Two users have found that their input files (Zapdos-Crane) runs for hours when using a solve_type = newton, but for only ~30 minutes using solve_type = pjfnk (preconditioned jacobian-free Newton-Krylov). The only culprit for this behavior is an incorrect Jacobian calculation. Since Zapdos Jacobian calculations are fully automated, the error must be in Crane's reaction network.

Townsend-type electron impact reactions have already been converted to automatic differentiation, but the bug here is happening with rate-type electron impact reactions. This is a good opportunity to fully automate the rest of the jacobian calculations in Crane as well.

Task Add automatic differentiation for the following reaction types:

Impact Improved convergence and reduced simulation time for users using Crane in 1D-3D. (This will have no effect on Crane in 0D since different variable and kernel types are utilized.)

ananthanarasimhanj commented 9 months ago

I recently used "pjfnk" in CRANE for 0D, and it reduced the simulation time significantly. I will try to share the files soon.