Error : Out of range

Good evening to all,

I’m using buck/coul/long potential model with varing pair coefficient parameters
The reason of doing so is just to check “which parameters my model does not work with”

I found one of the parameter that gives me the error message “Out of Range”

I know that I applied an unstable parameter but I want to find out what causes those few atoms to diverge and leave the simulation box

I have located the atom IDs which is 269, and 241 that diverge on OVITO and trying to analyze these atoms

How do you make the code on lammps to find the forces acting on atom 269 and 241 with the surroundings? I want to get data, for example i-j atom interaction force and accumulate over time.

I tried “compute group/group” but this command does not support buck/coul/long

Could you suggest me with ideas and other command?

Perhaps one of the computes in the TALLY package can help.

The reason is usually that atoms are moving too fast and the neighbor list updates are not frequent enough. So the first line of action is to trigger more frequent neighbor list updates.

But that may not be sufficient if atoms still come too close and thus forces will be too large. The born or buck pair styles are notorious for being not repulsive at short distance when combined with coulomb. This can be a general problem when parameters are applied to problems they were not derived for. Otherwise those close contacts causing problems often appear at the very beginning of a simulation when the system is far from equilibrium and then it can help to correct the initial geometry or to start with a different potential (like soft) to do the initial relaxation.

Thanks, read all your comments and had been a great help

With my best regards, yours