Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Error during import of seed mechanism from previous simulation #1204

Closed
cgrambow opened this issue Sep 14, 2017 · 2 comments
Closed

Error during import of seed mechanism from previous simulation #1204

cgrambow opened this issue Sep 14, 2017 · 2 comments

Comments

@cgrambow
Copy link

I'm trying to use the core of a previous RMG simulation as the seed mechanism for a new simulation and the edge from the previous simulation as a reaction library. The seed and edge from the previous simulation were saved by setting generateSeedEachIteration=True. I then import them in the new simulation using seedMechanisms = [<previous core>] and reactionLibraries = [<previous edge>] where I added <previous core> and <previous edge> to the database.

RMG starts off by loading files:

Loading kinetics library decyl_cyclohexane_021 from /data1/cgrambow/Code/RMG-database/input/kinetics/libraries/decyl_cyclohexane_021/reactions.py...
Loading kinetics library decyl_cyclohexane_021_edge from /data1/cgrambow/Code/RMG-database/input/kinetics/libraries/decyl_cyclohexane_021_edge/reactions.py...
Loading frequencies group database from /data1/cgrambow/Code/RMG-database/input/statmech/groups...
Loading Platts additivity group database from /data1/cgrambow/Code/RMG-database/input/solvation/groups...
Adding rate rules from training set in kinetics families...
Filling in rate rules in kinetics families by averaging...
Enabling diffusion-limited kinetics...
Setting solvent data for decylcyclohexane
Adding seed mechanism decyl_cyclohexane_021 to model core...

It then prints a bunch of messages like this:

H_Abstraction
 [C/H/Cs3;O2b]
R_Recombination
 [O2_birad;C_rad/Cs3]
R_Recombination
 [O_rad/NonDe;C_rad/Cs3]
[...]
intra_H_migration
 [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
H_Abstraction
 [C/H2/NonDeC;C_rad/H/NonDeC]
Ea raised from -36.0 to -36.0 kJ/mol.
 [ROOH_sec;C_rad/H/NonDeC]
[...]
H_Abstraction
 [ROOH_sec;OOC]
R_Recombination
 [O_rad/NonDe;C_rad/H/NonDeC]

where I omitted most of the messages as indicated by [...]. Finally, I get this error:

 [R3OO_SS;C_rad/H/NonDeC_intra;OOH]
Traceback (most recent call last):
  File "/data1/cgrambow/Code/RMG-Py/rmg.py", line 173, in <module>
    main()
  File "/data1/cgrambow/Code/RMG-Py/rmg.py", line 167, in main
    rmg.execute(**kwargs)
  File "/data1/cgrambow/Code/RMG-Py/rmgpy/rmg/main.py", line 531, in execute
    self.initialize(**kwargs)
  File "/data1/cgrambow/Code/RMG-Py/rmgpy/rmg/main.py", line 420, in initialize
    self.reactionModel.addSeedMechanismToCore(seedMechanism, react=False)
  File "/data1/cgrambow/Code/RMG-Py/rmgpy/rmg/model.py", line 1372, in addSeedMechanismToCore
    r, isNew = self.makeNewReaction(rxn) # updates self.newSpeciesList and self.newReactionlist
  File "/data1/cgrambow/Code/RMG-Py/rmgpy/rmg/model.py", line 500, in makeNewReaction
    found, rxn = self.checkForExistingReaction(forward)
  File "/data1/cgrambow/Code/RMG-Py/rmgpy/rmg/model.py", line 398, in checkForExistingReaction
    familyObj = getFamilyLibraryObject(rxn.family)
  File "/data1/cgrambow/Code/RMG-Py/rmgpy/rmg/model.py", line 1880, in getFamilyLibraryObject
    raise Exception('Could not retrieve the family/library: {}'.format(label))
Exception: Could not retrieve the family/library: 

Somehow RMG can't load a family/library even though the previous model was generated using the same settings.

@mjohnson541
Copy link
Contributor

This particular issue is fixed by #1200.

@mjohnson541
Copy link
Contributor

However, there's another issue I've run into loading larger seeds that I haven't fixed yet.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

3 participants