Dear LAMMPS authors and experts,
I've just started using your wonderful program on a regular basis and
I got a question.
I'm doing "fix deposit" with airebo potential and nve + langevin,
writng down the snapshots of the run via "dump all xyz".
Somewhere along the way, after ~500k time steps, the program chokes
"ERROR: Atom IDs must be consecutive for dump xyz"
As the manual explains, it is because "dump all xyz" requires atom sorting,
and "dump_modify sort" option is turned ON,
while, for some reason,
the program fails to produce consecutive atom IDs for output.
I searched this mailing list archive for an answer and found a suggestion
to use the native lammps dump instead of xyz, as the former one does
sorting and "consecutive IDs".
However, I do prefer to preserve all xyz output, because now I
process my data via
VMD and Axel Kohlmeyer's VMD plugin "topotools", which is conveniently
able to read the
xyz snapshots with the variable number of atoms.
my question is: how to avoid this error, and why this error has been
produced in the first place?
Sorting failed? Or some atom ID's disappeared? I do not do any "fix
evaporate", though ...
Might this be a program bug, or I'm doing something wrong?
Thanks a lot in advance for any suggestions, Maxim
P.S. I'm using LAMMPS version 10Sep2010 (Update 18Oct10) on 32x to 64x
processors typically and
the tail of my output looks like this: