Added fix qeq/reax check (701a1419) · Commits · 郑智淋 / lammps · GitLab

src/USER-REAXC/pair_reax_c.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -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();