Hi everybody,
I have two restart_files already saved (respectively for the matrix and the particle to simulate the nanocomposite). Now I have to assemble them into a single molecular dynamics simulation. I used the command read_restart, but it said that I can not read_restart file twice (so continued). Please help me.
Thanks.
Afaik, there isn't a straightforward way to do this- you'd end up with duplicate atom IDs, which aren't allowed. You can use the restart2data tool to turn your restart files into text data files, but I think you'd have to do some scripting yourself to put the two data files together and make sure every atom had a unique ID. If you know Python, the pizza.py package has a nice tool for working with LAMMPS data files.
Hi everybody,
I have two restart_files already saved (respectively for the matrix and the
particle to simulate the nanocomposite). Now I have to assemble them into a
single molecular dynamics simulation. I used the command read_restart, but
it said that I can not read_restart file twice (so continued). Please help
me.
this is a non-trivial operation and you need to understand better what
it means to merge two topologies in LAMMPS.
the most important step happens inside of LAMMPS, when the basic
simulation cell is defined. at this step also many adjustable settings
are defined for the rest of the calculation and cannot be changed
anymore. for example, those are: the atom style, the total number of
atom types, bond types, angle types, and so on.
so for the final topology you'd have to define *all* of them for *all*
systems together. to make it easy to merge multiple topologies, it is
best you do this *before* building each component individually. the
merging itself is best done with scripting based on data files. there
are multiple options for that.
axel.