Dear sir,
I have run more than 10 polymer alone calculations in LAMMPS. but now I am trying to run a calculation with polymer and PCBM(Non-covalently). I am facing the following errors.
(Invalid atom ID in Dihedrals section of data file (…/atom.cpp:1432))
In our forum, already many people have discussed this error. but I could not grasp anything from previous discussions. I am very sorry for asking the old questions.
I have attached the error file and data file for your reference sir.
With Regards,
Karuppusamy
log.lammps (852 Bytes)
T2F_PC71BM.dat (1.5 KB)
This error message means that you have a dihedral interaction where the atom ID is either out of range or that you have a dihedral where that same atom ID is referenced multiple times. This can happen for multiple reasons, e.g. when providing bad input or when the file is corrupted from some reason of the numbers in the headers do not match the content in the sections. Due to the limitations of the file format design (a long time ago), a more specific error message cannot be implemented in LAMMPS.
The data file is truncated and thus leaves out the most important part.
Don’t bother to attach a different version since nobody will do the kind of check needed to detect the faulty line. This is best done by writing a small program or script analyzing the correctness of the Dihedrals (or other sections) in your file.
P.S.: running a system with fewer than 100,000 atoms on more than 1,000 CPUs is a massive waste of CPU resources.
There is no inconvenience because I won’t do it. Sorting out the details is your job.
I already told you the possible reasons.
For somebody doing computational research it should not be too much of a burden to write a small program/script that will validate the “Dihedrals” section of your data file according to the requirements I explained.
Thank you sir. I will look into it.