[lammps-users] bonchk failed - ReaxFF with NEB

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1

Hello everybody,

i am trying to use NEB with the following start.data and the state_1.data but i am getting the following error right after the NEB command:

System init for write_data …
ERROR on proc 0: step6-bondchk failed: i=60 end(i)=1529 str(i+1)=1525
(…/reaxc_forces.cpp:141)

Can you please help find the error. Is this related to my final data ? Since minimization works fine after reading the start.data

log.lammps.4 (3.98 KB)

neb.in (2.88 KB)

start.data (116 KB)

state_1.data (55.9 KB)

2

Please do NOT post to both the LAMMPS forum on the materials science discourse and the lammps-users mailing list.
Pick one and stick with that. I have posted a reply on the forum.

3

Hello Axel,

sorry about that. I will use the forum in the future.

Best regards

4

You could try the Kokkos version, it should not have this problem.

5

Hello Stan,

thanks for the reply. kokkos version does not have quickmin or fire minimization and i cannot use neb. Axel already helped me. My issue was too many image flags