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### replicate command

Syntax:

    replicate nx ny nz

- nx,ny,nz = replication factors in each dimension

Examples:

    replicate 2 3 2

Description:

Replicate the current simulation one or more times in each dimension. For example, replication factors of 2,2,2 will create a simulation with 8x as many atoms by doubling the simulation domain in each dimension. A replication factor of 1 in a dimension leaves the simulation domain unchanged.

All properties of the atoms are replicated, including their velocities, which may or may not be desirable. New atom IDs are assigned to new atoms, as are molecule IDs. Bonds and other topology interactions are created between pairs of new atoms as well as between old and new atoms. This is done by using the image flag for each atom to "unwrap" it out of the periodic box before replicating it. This means that molecular bonds you specify in the original data file that span the periodic box should be between two atoms with image flags that differ by 1. This will allow them to be unwrapped appropriately.

Restrictions:

A 2d simulation cannot be replicated in the z dimension.

If a simulation is non-periodic in a dimension, care should be used when replicating it in that dimension, as it may put atoms nearly on top of each other.

IMPORTANT NOTE: You cannot use the replicate command to replicate a molecule that is bonded to itself across a periodic boundary, so the molecule is efffectively a loop. A simple example would be a linear polymer chain that spans the simulation box and bonds back to itself across the periodic boundary. More realistic examples would be a CNT (meant to be an infinitely long CNT) or graphene sheet. (Note that this only applies to such molecules that have permanent bonds as specified in the data file. A CNT that is just atoms modeled with the AIREBO potential has no such permanent bonds, so it is not a problem to replicate it.) The reason replicate does not work with those systems is that the image flag settings described above cannot be made consistent. I.e. it is not possible to have every pair of bonded atoms have the same image flags, when they are unwrapped so as to be close to each other. The only way the replicate command could work in this scenario is for it to break a bond, insert more atoms, and re-connect the loop for the larger simulation box. It is not clever enough to do this. So you will have to construct a larger version of your molecule as a pre-processing step and input a new data file to LAMMPS.

If the current simulation was read in from a restart file (before a run is performed), there can have been no fix information stored in the file for individual atoms. Similarly, no fixes can be defined at the time the replicate command is used that require vectors of atom information to be stored. This is because the replicate command does not know how to replicate that information for new atoms it creates.

Replicating a system that has rigid bodies (defined via the fix rigid command), either currently defined or that created the restart file which was read in before replicating, can cause problems if there is a bond between a pair of rigid bodies that straddle a periodic boundary. This is because the periodic image information for particles in the rigid bodies are set differently than for a non-rigid system and can result in a new bond being created that spans the periodic box. Thus you cannot use the replicate command in this scenario.

Related commands: none

Default: none