Dear All,
I’m currently trying to do a simulation with water droplet on an anatase surface. However, i keep getting this error. I lowered the amount of water molecules but it still doesn’t work. Here are my script and data file.
anatase.data (591 Bytes)
spce.mol (618 Bytes)
lammps.in (2).txt (1.3 KB)
Please help me get this simulation done.
The problem is with your read_data command. While it adds support for the extra atom, bond, and angle types, it does not extend the storage for bonds, angles, and special neighbors per atom.
The lack of those is what the error is complaining about. The number of those are also “locked in” when LAMMPS creates the box as part of read_data but it uses the information from your data file, which needed none of those, hence the need to specify extra/bond/per/atom and alike.
Hi akohlmey,
I really appreciate your help. I’m quite confused right now because when i get to visualising on ovito this is what I get:
Thanks,
Max
I don’t understand what you are asking here and why you are showing us some visualization. The issue at hand is quite clear and has less to do with whether you need an anatase slab, but that you want to add components later that require to reserve per-atom storage that the anatase part does not need.
Sorry let me try be more clear as I’m new to this. I want my slab to be a lot bigger with water droplets acting on it. Something like this:
This has nothing to do with system size, but with how LAMMPS stores topology information. I have nothing to add to what I wrote. Everything else you need to know you can find in the documentation or from reading through previous discussions of the same kind of problem.
