Dear lammps users
When I run the following script, the simulation is getting crashed even before start. This is basic NPT in two dimension where I dont want to rescale the coordinates for group “protien”. Hence, I plan to use “dilate monomer”. But it is getting crahsed with following error
Finding 1-2 1-3 1-4 neighbors …
4 = max # of 1-2 neighbors
9 = max # of 1-3 neighbors
19 = max # of 1-4 neighbors
21 = max # of special neighbors
14000 atoms in group monomer
597 atoms in group protien
I reported this bug earlier and a bug fix.
The code to fix is located here:
Please let us know if that fixes your issue.
I'm sorry it's not in the main distribution yet.
Thanks Andrew! It seems to be working after recompilation.
Just posted a patch for this. It was an indexing
bug as Andrew found. I don't see why an extra
error message is needed. If you use the old "dilate partial"
you will already get an error that no group "partial" exists.
LAMMPS doesn't give errors that you are using old
syntax. It just gives an error that you don't match
the current syntax. We do try to avoid allowing
old syntax to silently do the wrong thing.