Added check for qeq and option to turn off check (df8655f6) · Commits · 郑智淋 / lammps

src/USER-REAXC/pair_reax_c.cpp

+23 −3

Original line number	Diff line number	Diff line
		@@ -154,7 +154,9 @@ void PairReaxC::allocate( )

		void PairReaxC::settings(int narg, char **arg)
		{
		if (narg != 1) error->all("Illegal pair_style command");
		if (narg != 1 && narg != 3) error->all("Illegal pair_style command");

		// read name of control file or use default controls

		if (strcmp(arg[0],"NULL") == 0) {
		strcpy( control->sim_name, "simulate" );
		@@ -176,6 +178,24 @@ void PairReaxC::settings(int narg, char **arg)
		out_control->angle_info = 0;
		} else Read_Control_File(arg[0], control, out_control);

		// default values

		qeqflag = 1;

		// process optional keywords

		int iarg = 1;

		while (iarg < narg) {
		if (strcmp(arg[iarg],"checkqeq") == 0) {
		if (iarg+2 > narg) error->all("Illegal pair_style reax/c command");
		if (strcmp(arg[iarg+1],"yes") == 0) qeqflag = 1;
		else if (strcmp(arg[iarg+1],"no") == 0) qeqflag = 0;
		else error->all("Illegal pair_style reax/c command");
		iarg += 2;
		} else error->all("Illegal pair_style reax/c command");
		}

		// LAMMPS is responsible for generating nbrs

		control->reneighbor = 1;
		@@ -231,8 +251,8 @@ void PairReaxC::init_style( )
		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");
		if (iqeq == modify->nfix && qeqflag == 1)
		error->all("Pair reax/c requires use of fix qeq/reax");

		system->n = atom->nlocal;
		system->N = atom->nlocal + atom->nghost;

+2 −0

Original line number	Diff line number	Diff line
		@@ -51,6 +51,8 @@ class PairReaxC : public Pair {

		double chi,eta,*gamma;

		int qeqflag;

		void allocate();
		void write_reax_atoms();
		void get_distance(rvec, rvec, double , rvec );