Dear developers of LAMMPS
I found a minor error of a test potential file
running potential benchmark, AIREBO, in LAMMPS-7Aug19:
------- start logfile -------
LAMMPS (7 Aug 2019)
using 2 OpenMP thread(s) per MPI task
package omp 0
using multi-threaded neighbor list subroutines
package omp 2
using multi-threaded neighbor list subroutines
# AIREBO polyethelene benchmark
units metal
atom_style atomic
read_data data.airebo
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
1 by 1 by 2 MPI processor grid
reading atoms ...
60 atoms
read_data CPU = 0.000854684 secs
replicate 17 16 2
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
2 by 1 by 1 MPI processor grid
32640 atoms
replicate CPU = 0.00254172 secs
neighbor 0.5 bin
neigh_modify delay 5 every 1
pair_style airebo 3.0 1 1
pair_coeff * * CH.airebo C H
ERROR on proc 0: Potential file does not match AIREBO/REBO style variant (../pair_airebo.cpp:3400)
Last command: pair_coeff * * CH.airebo C H
------- end logfile -------
This is because the error checker in PairAIREBO::read_file
correctly works in the latest version. It was avoided
simply changing the header part of
bench/POTENTIALS/CH.airebo, from
# AI-REBO Brenner/Stuart potential
# need to cite the appropriate papers here
to
# initial comment
# AIREBO Brenner/Stuart potential
# need to cite the appropriate papers here
Kind regards,
Yukihiro Ota