[lammps-users] Structural descriptors

LAMMPS LAMMPS Mailing List Mirror
1

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.

2

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.

Steve