forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5442 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -259,6 +259,7 @@ void PairReaxC::coeff( int nargs, char **args )
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void PairReaxC::init_style( )
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{
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if (!atom->q_flag) error->all("Pair reax/c requires atom attribute q");
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firstwarn = 1;
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int iqeq;
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for (iqeq = 0; iqeq < modify->nfix; iqeq++)
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@ -388,6 +389,13 @@ void PairReaxC::compute(int eflag, int vflag)
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = eflag_global = vflag_global = 0;
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if ((eflag_atom || vflag_atom) && firstwarn) {
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firstwarn = 0;
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if (comm->me == 0)
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error->warning("Pair reax/c cannot yet compute "
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"per-atom energy or stress");
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}
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if (vflag_global) control->virial = 1;
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else control->virial = 0;
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@ -50,10 +50,9 @@ class PairReaxC : public Pair {
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class FixReaxC *fix_reax;
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double *chi,*eta,*gamma;
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int qeqflag;
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int setup_flag;
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int firstwarn;
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void allocate();
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void write_reax_atoms();
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