Dear all,
I present below initial part of my input file:
---------------------- input file --------------------
units real
atom_style charge
read_data data.rdx_2x2x2
pair_style reax 10.0 1 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
kspace_style ewald 1.0e-4
....
....
---------------end of input file -----------------------
When I run it with the lammps-5^th April 2011 version, I get the
following error:
---------------------- error output ----------------------------
LAMMPS (5 Apr 2011)
Reading data file ...
orthogonal box = (0 0 0) to (26.304 23.148 21.418)
4 by 4 by 2 processor grid
1344 atoms
WARNING: Resetting reneighboring criteria during minimization
Ewald initialization ...
ERROR: KSpace style is incompatible with Pair style
------------------- end of erroe output ----------------------
Therefore I conclude that "kspace_style ewald" cannot be used with
"pair_style reax". My queries are:
1) Is my conclusion right or am I missing something during compilation
or in my input file.
2) reax potential allows charges on the atoms to be calculated during
run-time using a Electron Equilibration Method (J. Phys. Chem. A 2001,
105, 9396-9409). This indicates that one should do an Ewald summation
when one has periodic boundary conditions. Does the current
implementation of pair_style reax do this seperately? I use the
FORTRAN implementation of the ReaxFF potential.
Thanking you.
Manoj