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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.
The text was updated successfully, but these errors were encountered:
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 usingseedMechanisms = [<previous core>]
andreactionLibraries = [<previous edge>]
where I added<previous core>
and<previous edge>
to the database.RMG starts off by loading files:
It then prints a bunch of messages like this:
where I omitted most of the messages as indicated by
[...]
. Finally, I get this error:Somehow RMG can't load a family/library even though the previous model was generated using the same settings.
The text was updated successfully, but these errors were encountered: