ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
43 stars 21 forks source link

opt (composite) job runs twice due to an unconverged conformer #636

Closed alongd closed 1 year ago

alongd commented 1 year ago

Describe the bug I got the following log:

  Ending job conformer9 for s48_S2XC12H25 (run time: 0:55:14)
Currently running jobs:
{'s45_S3XC12H25': ['composite_a60754'], 's48_S2XC12H25': ['conformer6']}
  Ending job conformer6 for s48_S2XC12H25 (run time: 1:00:11)
Warning: Conformer 6 for s48_S2XC12H25 did not converge.
Running local queue job conformer6 (a60755) using gaussian for s48_S2XC12H25

Conformer jobs for s48_S2XC12H25 successfully terminated.

Most stable conformer for species s48_S2XC12H25 was found to be isomorphic with the 2D graph representation CC[CH]CCCCCCCCC

Conformer number 7 for species s48_S2XC12H25 is used for geometry optimization.
Running local queue job composite_a60756 using gaussian for s48_S2XC12H25 (fine opt)
Currently running jobs:
{'s45_S3XC12H25': ['composite_a60754'],
 's48_S2XC12H25': ['conformer6', 'composite_a60756']}
  Ending job conformer6 for s48_S2XC12H25 (run time: 1:00:00)
Warning: Conformer 6 for s48_S2XC12H25 did not converge.

Conformer jobs for s48_S2XC12H25 successfully terminated.

Most stable conformer for species s48_S2XC12H25 was found to be isomorphic with the 2D graph representation CC[CH]CCCCCCCCC

Conformer number 7 for species s48_S2XC12H25 is used for geometry optimization.
Running local queue job composite_a60757 using gaussian for s48_S2XC12H25 (fine opt)

Currently running jobs:
{'s45_S3XC12H25': ['composite_a60754'],
 's48_S2XC12H25': ['composite_a60756', 'composite_a60757']}

It ends with two running composite jobs for species s48_S2XC12H25.

How to reproduce run this:

project: two_composite_error

level_of_theory: CBS-QB3

species:
- label: s48_S2XC12H25
  smiles: CC[CH]CCCCCCCCC

Expected behavior Only one composite job should run at a time per species