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.
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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.
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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