simplify memory management and plug leaks in pair style bop (02ffa46f) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_bop.cpp

+15 −42

Original line number	Diff line number	Diff line
		@@ -257,12 +257,8 @@ PairBOP::~PairBOP()
		memory->destroy(gfunc6);
		memory->destroy(gpara);
		}
		if(allocate_sigma) {
		destroy_sigma();
		}
		if(allocate_pi) {
		destroy_pi();
		}
		memory->destroy(bt_sg);
		memory->destroy(bt_pi);
		}

		/* ---------------------------------------------------------------------- */
		@@ -635,8 +631,6 @@ void PairBOP::coeff(int narg, char **arg)
		bop_step=0;
		nb_pi=0;
		nb_sg=0;
		allocate_sigma=0;
		allocate_pi=0;
		allocate_neigh=0;
		update_list=0;
		maxnall=0;
		@@ -774,8 +768,7 @@ void PairBOP::gneigh()
		memory->create(BOP_total3,nall,"BOP_total");
		if (otfly==0) memory->create(cos_index,nall,"cos_index");
		allocate_neigh=1;
		}
		else {
		} else {
		memory->grow(BOP_index,nall,"BOP_index");
		memory->grow(BOP_index3,nall,"BOP_index3");
		memory->grow(BOP_total,nall,"BOP_total");
		@@ -1140,10 +1133,6 @@ double PairBOP::sigmaBo(int itmp, int jtmp)
		if(nb_sg==0) {
		nb_sg=(maxneigh)*(maxneigh/2);
		}
		if(allocate_sigma) {
		destroy_sigma();
		}

		create_sigma(nb_sg);
		sigB=0;
		if(itmp<nlocal) {
		@@ -3798,9 +3787,6 @@ double PairBOP::PiBo(int itmp, int jtmp)

		// Loop over all local atoms for i

		if(allocate_pi) {
		destroy_pi();
		}
		create_pi(nb_pi);
		piB=0;
		i = ilist[itmp];
		@@ -4866,7 +4852,6 @@ double PairBOP::PiBo(int itmp, int jtmp)
		}
		}
		}
		destroy_pi();
		return(piB);
		}

		@@ -5670,26 +5655,14 @@ void PairBOP::memory_theta_destroy()

		void PairBOP::create_pi(int n_tot)
		{
		memory->destroy(bt_pi);
		bt_pi = (B_PI ) memory->smalloc(n_totsizeof(B_PI),"BOP:bt_pi");
		allocate_pi=1;
		}

		void PairBOP::create_sigma(int n_tot)
		{
		bt_sg = (B_SG ) memory->smalloc(n_totsizeof(B_SG),"BOP:bt_sg");
		allocate_sigma=1;
		}

		void PairBOP::destroy_pi()
		{
		memory->destroy(bt_pi);
		allocate_pi=0;
		}

		void PairBOP::destroy_sigma()
		{
		memory->destroy(bt_sg);
		allocate_sigma=0;
		bt_sg = (B_SG ) memory->smalloc(n_totsizeof(B_SG),"BOP:bt_sg");
		}

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

src/MANYBODY/pair_bop.h

+0 −2

Original line number	Diff line number	Diff line
		@@ -58,8 +58,6 @@ class PairBOP : public Pair {
		int ***elem2param;
		int nparams;
		int bop_step;
		int allocate_pi;
		int allocate_sigma;
		int allocate_neigh;
		int nb_pi,nb_sg;
		int ago1;

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