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)
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.
Hello Axel,
sorry about that. I will use the forum in the future.
Best regards
You could try the Kokkos version, it should not have this problem.
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