[lammps-users] Strain map

Hi, everyone

I'd like to know how can I obtain a deformation map from the info computed for every atom. So far, I haven't found any way to do this either with Ovito or with LAMMPS compute commands.


How about using compute displace/atom and then compute chunk/atom to bin the information and then fix ave/chunk to output it?

The problem is, I want to calculate such strain maps on a cell with a previously inserted dislocation dipole. Compute displace/atom would compute the strain based on the initial configuration, with the dislocations already inserted, instead of as compared with the atoms' position of a defect-free cell with the same dimensions.


Of course you could do a displacement calculation as an atom style variable between two atom style variables or an atom style and an atomfile style variable (containing the ideal reference positions).
And then process that information the same way. At this level you cannot expect anything in LAMMPS being easily ready-to-use but all will require some creative use of the available facilities.