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Added fix qeq/reax check 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5171 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-10-27 17:33:36 +00:00
parent eb967e3b59
commit 701a141950
1 changed files with 6 additions and 6 deletions
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12
src/USER-REAXC/pair_reax_c.cpp
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@ -228,6 +228,12 @@ void PairReaxC::init_style( )
{
if (!atom->q_flag) error->all("Pair reax/c requires atom attribute q");
int iqeq;
for (iqeq = 0; iqeq < modify->nfix; iqeq++)
if (strcmp(modify->fix[iqeq]->style,"qeq/reax") == 0) break;
if (iqeq == modify->nfix && comm->me == 0)
error->warning("Pair reax/c requires use of fix qeq/reax");
system->n = atom->nlocal;
system->N = atom->nlocal + atom->nghost;
system->bigN = static_cast<int> (atom->natoms);
@ -331,12 +337,6 @@ void PairReaxC::compute(int eflag, int vflag)
num_hbonds[k] = system->my_atoms[k].num_hbonds;
}
// locate the qeq/reax fix - for outputting log info
// if( comm->me == 0 ) {
// int qeq_id = modify->find_fix( "qeq/reax" );
// if (qeq_id < 0) fprintf(stderr, "WARNING: no qeq/reax fix applied\n");
// else fix_qeq = (FixQEqReax *) modify->fix[qeq_id];
// }
} else {
// fill in reax datastructures
write_reax_atoms();