Hi,
It seems that there is a discrepancy between the manual and the code.
From error handling coded into the file 'pair_reax.cpp' :
482 /* ----------------------------------------------------------------------
483 global settings
484 -------------------------------------------------------------------------
*/
485
486 void PairREAX::settings(int narg, char **arg)
487 {
488 if (narg != 0 && narg !=3) error->all("Illegal pair_style command");
489
490 if (narg == 3) {
491 hbcut = force->numeric(arg[0]);
492 ihbnew = force->numeric(arg[1]);
493 precision = force->numeric(arg[2]);
494
495 if (hbcut <= 0.0 || (ihbnew != 0 && ihbnew != 1) ||
precision <= 0.0)
496 error->all("Illegal pair_style command");
497 }
498 }
This is what the online documentation has for the Fortran 77 version of ReaxFF:
http://lammps.sandia.gov/doc/pair_reax.html
pair_style reax command
Syntax:
pair_style reax hbcut hbnewflag tripflag precision
* hbcut = hydrogen-bond cutoff (distance units)
* hbnewflag = use old or new hbond function style (0 or 1)
* tripflag = apply stabilization to all triple bonds (0 or 1)
* precision = precision for charge equilibration
In other words, it appears that the code is only accepting 3 arguments
(hbcut, ihbnew, precistion), while the manual mentions 'tripflag.'
Camilo