ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

Explicit valence for atom # 9 C greater than permitted

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Description

I was running RMG calculation on a mixture of molecular nitrogen, methane and water at very high temperature and low pressure ranges to see any growth kinetics (formation of PAHs and N-PAHs). I think the RMG calculation is stuck for the last few hours. I am attaching the input file for your review. The messages that are printed during the run as follows:


After model enlargement:
    The model core has 41 species and 0 reactions
    The model edge has 0 species and 0 reactions


Initialization complete. Starting model generation.

conditions choosen for reactor 0 were: T = 2500.0 K, P = 6.907755278982137e-05 bar,
Generating initial reactions...
For reaction generation 1 process is used.
[17:26:46] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:46] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:46] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:46] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:46] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:46] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:46] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 6 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 6 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 6 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 6 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 6 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:26:47] Explicit valence for atom # 6 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 10 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 10 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 10 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 10 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 10 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 10 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 9 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 9 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 10 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 9 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
[17:27:06] Explicit valence for atom # 7 C greater than permitted
Warning: Unable to check aromaticity by converting to RDKit Mol.
Trying to use OpenBabel to check aromaticity.
-------------------------------------------------------------------------------------------------

I followed the previous issues (#1278, #929, etc.). However, I was not able to implement generate_resonance_structures module. Thus, I don't know if that will help or not. Any suggestion to improve the calculation would be really helpful.

input_N2_CH4.txt

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  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start with the attached input_N2_CH4.txt and reproduce the high-temperature, low-pressure run that emits repeated valence and aromaticity warnings. Read the generate_resonance_structures module and compare the behavior with issues #1278 and #929. Done means the calculation's stalled behavior and warnings have a documented cause or a verified fix.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
databases
Issue type
Bug
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
18/100

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