error in init_reaction: datamdbuilder is stuck.

[caojiachun]

The datamdbuilder program got stuck after processing part of the structure and could not process the rest. Could this be due to a possible structural problem reported by Open babel?

This is the part of build.log:

==============================
*** Open Babel Warning in PerceiveBondOrders
Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders

Read trajectory: 61966timestep [00:36, 3217.81timestep/s]==============================
*** Open Babel Warning in PerceiveBondOrders
Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders

Read trajectory: 100001timestep [00:55, 1814.23timestep/s]
2023-10-11 00:52:07,163 - MDDatasetBuilder 1.3.8 - INFO: Step 1 Done! Time consumed (s): 55.919
C1111: 0%| | 0/100001 [00:00<?, ?timestep/s]
C1111: 100%|███████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 100001/100001 [34:15<00:00, 48.65timestep/s]
2023-10-11 01:26:23,754 - MDDatasetBuilder 1.3.8 - INFO: Max counter of C1111 is Counter({'H': 20, 'C': 19, 'O': 17})
C112: 0%| | 0/100001 [00:00<?, ?timestep/s]

[caojiachun]

I tested the other lammpstrj, and there seems to be the wrong counter.

[qijingwei199]

Did you resolve the issues?can i get your wechat to disscuss?