I am getting started with Lammps and have been working on the problem of uniaxial tension of bcc iron sample.
Below is the Lammps input script. A rigid boundary is created on the top and bottom of the square specimen and pulled apart at constant velocity.
The script executes successfully when the line 41(centro/atom calculation) is not present. The compute centro/atom gives rise to the error: “Illegal compute centro/atom command”. I checked with the manual and could not find a reason why this could be the source of error. Am i missing any parameters in the csymm definition ?