avoid issues detected by coverity scan (5ff5bc2a) · Commits · 郑智淋 / lammps

src/REPLICA/temper.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -84,6 +84,8 @@ void Temper::command(int narg, char **arg)

		my_set_temp = universe->iworld;
		if (narg == 7) my_set_temp = force->inumeric(FLERR,arg[6]);
		if ((my_set_temp < 0) \|\| (my_set_temp >= universe->nworlds))
		error->universe_one(FLERR,"Illegal temperature index");

		// swap frequency must evenly divide total # of timesteps

+1 −0

Original line number	Diff line number	Diff line
		@@ -85,6 +85,7 @@ PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp)
		nparams = 0;
		params = NULL;
		map = NULL;
		cutmax = 0.0;
		}

		/* ----------------------------------------------------------------------

+8 −6

Original line number	Diff line number	Diff line
		@@ -113,6 +113,8 @@ void TemperGrem::command(int narg, char **arg)

		my_set_lambda = universe->iworld;
		if (narg == 8) my_set_lambda = force->inumeric(FLERR,arg[7]);
		if ((my_set_lambda < 0) \|\| (my_set_lambda >= universe->nworlds))
		error->universe_one(FLERR,"Illegal temperature index");

		// swap frequency must evenly divide total # of timesteps

		@@ -271,12 +273,6 @@ void TemperGrem::command(int narg, char **arg)
		partner = world2root[partner_world];
		}

		// compute weights
		volume = domain->xprd * domain->yprd * domain->zprd;
		enth = pe + (pressref * volume);
		weight = log(set_lambda[my_set_lambda] + (eta*(enth + h0)));
		weight_cross = log(set_lambda[partner_set_lambda] + (eta*(enth + h0)));

		// swap with a partner, only root procs in each world participate
		// hi proc sends PE to low proc
		// lo proc make Boltzmann decision on whether to swap
		@@ -284,6 +280,12 @@ void TemperGrem::command(int narg, char **arg)

		swap = 0;
		if (partner != -1) {
		// compute weights
		volume = domain->xprd * domain->yprd * domain->zprd;
		enth = pe + (pressref * volume);
		weight = log(set_lambda[my_set_lambda] + (eta*(enth + h0)));
		weight_cross = log(set_lambda[partner_set_lambda] + (eta*(enth + h0)));

		if (me_universe > partner) {
		MPI_Send(&weight,1,MPI_DOUBLE,partner,0,universe->uworld);
		MPI_Send(&weight_cross,1,MPI_DOUBLE,partner,0,universe->uworld);