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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5442 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-01-03 17:12:21 +00:00
parent cf905573f8
commit 7a2ad83876
2 changed files with 9 additions and 2 deletions
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8
src/USER-REAXC/pair_reax_c.cpp
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@ -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;

3
src/USER-REAXC/pair_reax_c.h
View File

@ -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();