ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-Py
`maximumEdgeSpecies` ignored if `toleranceThermoKeepSpeciesInEdge` is not given
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- Python
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Description
I am trying to generate a model for propylcyclohexane and air mixture for the equivalence ratio ranging from 0.5-2 with maximumEdgeSpecies value of 10000. But, when I run rmg job the final model edge has 74443 species and also it takes about 20 hrs to generate this model. Can anyone advice me on why generated model had edge species more than the value fixed in the input file.
The RMG input file is attached below for the reference. If required, I can also provide database files.
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Research direction
Start by reproducing the issue with the attached input.txt and trace how maximumEdgeSpecies and toleranceThermoKeepSpeciesInEdge are read and applied during the RMG job. Confirm the expected edge-species limit and add a regression check showing the configured maximum is respected when the tolerance option is omitted.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 38/100