error on reax

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1

Dear Ray

I used the reax force field ffield.reax.mattsson with a carbon nanotube. my input is

units real
atom_style full
log output.txt
read_data 1PristineCNT-AI-REBO
pair_style reax 6.0 0 1 1.0e-6
pair_coeff * * ffield.reax.mattsson 1

minimize 0 1e-6 2000 100000

dump 1 all custom 1 dumpfile.lammpsstrj id x y z
dump_modify 1 sort id
run 0
undump 1

I get an error as

orthogonal box = (-46 -46 -60) to (46 46 60)
1 by 1 by 1 MPI processor grid
592 atoms
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
pair_style reax 6.0 0 1 1.0e-6
pair_coeff * * ffield.reax.mattsson 1
ERROR: Incorrect args for pair coefficients (pair_reax.cpp:521)

Could you please help me with this

Best

Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

2

How many atom types do you have?

Steve

3

Milinda,

Pair_style reax, the fortran version, requires the force field to be
named exactly "ffield.reax", so you should change it accordingly.

Ray