[lammps-users] Error: Illegal compute ptm/atom

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1

Dear all

I am facing issue with compute ptm/atom. While running the script with this command I am getting the below error

ERROR: Illegal compute ptm/atom command (src/USER-PTM/compute_ptm_atom.cpp:66)
Last command: compute ptm1 all ptm/atom graphene 0.1 all

Using below version:

lammps/18Jun19

We compiled the lammps with required package USER-PTM

Sample code:

INITIALIZATION

units metal
dimension 3
atom_style atomic
boundary p p p

####ATOM DEFINITION ###########
read_data coord.data #graphene structure in this file
mass 1 12.0107

###FORCE FIELDS ##############

pair_style atomistica Rebo2Scr
pair_coeff * * C

Computes

compute ptm1 all ptm/atom graphene 0.1 all

…

Please help me out.

Thanks
Mohan

2

you get the error because you are using the syntax for the compute ptm/atom command that is correct for the current version of LAMMPS, but not for the old version that you are using. the command has been updated since and bugs have been fixed. please update your LAMMPS version.

axel.