Commit 7a2ad838 authored by sjplimp's avatar sjplimp
Browse files

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5442 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent cf905573
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+8 −0
Original line number Diff line number Diff line
@@ -259,6 +259,7 @@ void PairReaxC::coeff( int nargs, char **args )
void PairReaxC::init_style( )
{
  if (!atom->q_flag) error->all("Pair reax/c requires atom attribute q");
  firstwarn = 1;

  int iqeq;
  for (iqeq = 0; iqeq < modify->nfix; iqeq++)
@@ -388,6 +389,13 @@ void PairReaxC::compute(int eflag, int vflag)
  if (eflag || vflag) ev_setup(eflag,vflag);
  else evflag = vflag_fdotr = eflag_global = vflag_global = 0;

  if ((eflag_atom || vflag_atom) && firstwarn) {
    firstwarn = 0;
    if (comm->me == 0) 
      error->warning("Pair reax/c cannot yet compute "
		     "per-atom energy or stress");
  }

  if (vflag_global) control->virial = 1;
  else control->virial = 0;

+1 −2
Original line number Diff line number Diff line
@@ -50,10 +50,9 @@ class PairReaxC : public Pair {
  class FixReaxC *fix_reax;
  
  double *chi,*eta,*gamma;

  int qeqflag;

  int setup_flag;
  int firstwarn;

  void allocate();
  void write_reax_atoms();