Hi I am new user to LAMMPS. I am interested in obtain structural descriptors such as CNA and Centrosymmetry parameter of some structures that I already have. Due that in principle for the obtention of those descriptors you just need the atomic positions of the atoms. Then, I tried to compute those parameters for “data.meam” through the follow commands:
boundary f f f
neighbor 2.0 bin
compute 1 all ackland/atom
dump 1 all xyz 1 dump.dem
In this case I obtain the follow… ERROR: Invalid compute style
Any suggestion will be well received.
Thanks in advance.