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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11796 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-04-15 23:20:00 +00:00
parent 9807630aa9
commit 207832a8b4
1 changed files with 3 additions and 2 deletions
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5
src/USER-REAXC/fix_qeq_reax.cpp
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@ -68,6 +68,8 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
if (narg != 8) error->all(FLERR,"Illegal fix qeq/reax command");
nevery = force->inumeric(FLERR,arg[3]);
if (nevery <= 0) error->all(FLERR,"Illegal fix qeq/reax command");
swa = force->numeric(FLERR,arg[4]);
swb = force->numeric(FLERR,arg[5]);
tolerance = force->numeric(FLERR,arg[6]);
@ -122,7 +124,6 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
reaxc = NULL;
reaxc = (PairReaxC *) force->pair_match("reax/c",1);
}
/* ---------------------------------------------------------------------- */
@ -329,7 +330,7 @@ void FixQEqReax::init()
neighbor->requests[irequest]->fix = 1;
neighbor->requests[irequest]->newton = 2;
neighbor->requests[irequest]->ghost = 1;
if (nevery) neighbor->requests[irequest]->occasional = 1;
if (nevery > 1) neighbor->requests[irequest]->occasional = 1;
init_shielding();
init_taper();