[lammps-users] replicate tool

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1

Hi all lammps users,
I had questions regarding the replicate command before but I think replicate tool is a separate program that is capable of replicating the atoms and mapping them in a defined box. My questions are:

  1. When we replicate for instance twice a chain of atoms and define outbox dimensions which is smaller than the double original box dimension, does the program force them to fit in the outbox following a periodic boundary condition?

  2. Does this program only work with atomic style data? Because when I have atoms in molecular format and I use [-style molecular] it gives an error in command argument -style.

  3. When I run it with atomic style it complains of an unknown identifier and just picks up a line within data file either in atoms section or bonds section.

I created a data file only for 2 atoms to test.

2 atoms
1 bonds
0 angles
0 dihedrals
0 impropers
1 atom types
1 bond types
0 angle types
0 dihedral types
0 improper types

Masses
1 12.0107

Atoms
1 1 0.00 1.00 2.00
2 1 1.00 0.00 0.00

Bonds
1 1 1 2

[burcu@…158… burcu]$ ./replicate -style atomic -repeat 2 1 1 < data.trial> data.out
Error in input data file - unknown identifier 1 1 0.00 1.00 2.00

I am not good with c programming language. I would appreciate if someone can post more details on how to use this tool.

Thank you,
Burcu

2

It looks like the replicate.c tool is out-of-date with the current
LAMMPS. I don't use it anymore, since LAMMPS itself
now has a "replicate" command.

In particular, it doesn't have the "molecular" atom style. But
it does have many other LAMMPS atom styles, like full, angle, etc.
It would be simple to add. The hybrid atom style would be what
is trickier to add.

Also, I think you need to leave a blank line after Masses, Atoms,
Bonds, etc in your data file, as the code expects it. That is
likely what is giving your error below.

Steve