Jie Xiao

Dear Felix, Thanks for your excellent post-processing program! I simulated the gas-phase combustion by fix deposit command to inject a few oxygen atoms every several timesteps in the simulation box. So the bond file obtained will increase by several atoms every several timesteps. I process the bond file through the processing.py with no error message but it will just exit the program. The details are as follows: Processing files ... D:/LAMMPS/combustion/incidence_free_4/conti/incidence_AO_2/bonds.out...

Dear Felix, Thanks for your excellent post-processing program! I simulated the gas-phase combustion by fix deposit command to inject a few oxygen atoms every several timesteps in the simulation box. So the bond file obtained will increase by several atoms every several timesteps. I process the bond file through the processing.py with no error message but it will just exit the program. The details are as follows: Processing files ... D:/LAMMPS/combustion/incidence_free_4/conti/incidence_AO_2/bonds.out...

Hello， Thank you very much for your reply! The previous problems have been solved. Now I have a new problem and would like to ask you for some advice. The file with the .reac extension obtained from the processing.py file has information about reaction species. For example, there are species with ":" symbols such as "O=O:C[C]", and species with "C=C1OO1", what do they mean? Thanks again for your reply! Best regards, Xiao

Hello, I have two questions. First, I get an error when I use the command 'python processing.py example/bonds.tatb -i 1:6 -i 2:1 -i 3:8 -norec 5', and the error is as follows: attempt to read from example/bonds.tatb failed. Please check whether file is broken or does not exist. File will be ignored ... I have checked the file 'bonds.tatb', and I feel nothing wrong with it. I've also tried other bonds files that I've calculated myself, and I get this error message too. Second, is it possible to use...