ERROR: Dihedral Type Labels map is incomplete (../read_data.cpp:2386) Last command: read_data reacted.data

LAMMPS LAMMPS General Discussion
1

cross.in (1.1 KB)
reacted.data (20.6 KB)

Hello,
I am facing a problem when I use labeling in lammps data file especially this error:

ERROR: Dihedral Type Labels map is incomplete (…/read_data.cpp:2386) Last command: read_data reacted.data

is there any solution please.
I am using LAMMPS (17 Apr 2024)

2

You have to correct your type map. Each type label has to be unique, but your dihedral map does not conform to that requirement. For example the following three lines:

  1     X-C_2-C_3-X
  2     X-C_2-C_3-X
  3     X-C_2-C_3-X

will lead to X-C_2-C_3-X being mapped to type 3. The map to types 1 and 2 are overwritten.

3

Thank you, I have noticed that. now it is working very fine

4

sir now i am facing an other problem, that no reaction is made i am getting 0 reaction
automap.data (567 Bytes)
cross.in (1.3 KB)
output.data (577.4 KB)
postpy2.mol (15.1 KB)
prepy2.mol (13.5 KB)

5

I’d you have .new problem,. create a new topic.