Unverified Commit df7c56d8 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

use suffix compatible pair style matching when looking for ReaxFF pair style

parent 7f342b1c

src/QEQ/fix_qeq_shielded.cpp

+1 −1
Original line number Diff line number Diff line
@@ -80,7 +80,7 @@ void FixQEqShielded::init() 


void FixQEqShielded::extract_reax()

{

  Pair *pair = force->pair_match("reax/c",1);

  Pair *pair = force->pair_match("^reax/c",0);

  if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/shielded");

  int tmp;

  chi = (double *) pair->extract("chi",tmp);

src/USER-REAXC/fix_qeq_reax.cpp

+1 −1
Original line number Diff line number Diff line
@@ -124,7 +124,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : 
  // register with Atom class



  reaxc = NULL;

  reaxc = (PairReaxC *) force->pair_match("reax/c",0);

  reaxc = (PairReaxC *) force->pair_match("^reax/c",0);



  s_hist = t_hist = NULL;

  grow_arrays(atom->nmax);

CRA Git | Maintained and supported by SUSTech CRA and CCSE