[lammps-users] Structural descriptors

Dear All,

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:

units metal
boundary f f f
atom_style atomic
read_data data.meam
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.

As the doc page for it mentions, the compute ackland command is
in an optional package, which you have to include when you build LAMMPS.

make yes-user-ackland
make linux

You'll also need to run for 0 steps to get something into
the dump file.