fix several memory leaks in pair style bop exposed when using the pair_coeff command multiple times (9ed9b433) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_bop.cpp

+73 −0

Original line number	Diff line number	Diff line
		@@ -61,6 +61,7 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
		one_coeff = 1;
		manybody_flag = 1;
		ghostneigh = 1;
		allocated = 0;

		BOP_index = NULL;
		BOP_index3 = NULL;
		@@ -495,6 +496,53 @@ void PairBOP::allocate()
		allocated = 1;
		int n = atom->ntypes;

		memory->destroy(rcut);
		memory->destroy(rcut3);
		memory->destroy(rcutsq);
		memory->destroy(rcutsq3);
		memory->destroy(dr);
		memory->destroy(rdr);
		memory->destroy(dr3);
		memory->destroy(rdr3);
		memory->destroy(setflag);
		memory->destroy(cutsq);
		memory->destroy(cutghost);
		memory->destroy(pBetaS);
		memory->destroy(pBetaS1);
		memory->destroy(pBetaS2);
		memory->destroy(pBetaS3);
		memory->destroy(pBetaS4);
		memory->destroy(pBetaS5);
		memory->destroy(pBetaS6);
		memory->destroy(pLong);
		memory->destroy(pLong1);
		memory->destroy(pLong2);
		memory->destroy(pLong3);
		memory->destroy(pLong4);
		memory->destroy(pLong5);
		memory->destroy(pLong6);
		memory->destroy(pBetaP);
		memory->destroy(pBetaP1);
		memory->destroy(pBetaP2);
		memory->destroy(pBetaP3);
		memory->destroy(pBetaP4);
		memory->destroy(pBetaP5);
		memory->destroy(pBetaP6);
		memory->destroy(pRepul);
		memory->destroy(pRepul1);
		memory->destroy(pRepul2);
		memory->destroy(pRepul3);
		memory->destroy(pRepul4);
		memory->destroy(pRepul5);
		memory->destroy(pRepul6);
		memory->destroy(FsigBO);
		memory->destroy(FsigBO1);
		memory->destroy(FsigBO2);
		memory->destroy(FsigBO3);
		memory->destroy(FsigBO4);
		memory->destroy(FsigBO5);
		memory->destroy(FsigBO6);

		memory->create(rcut,npairs,"BOP:rcut");
		memory->create(rcut3,npairs,"BOP:rcut3");
		memory->create(rcutsq,npairs,"BOP:rcutsq");
		@@ -569,6 +617,8 @@ void PairBOP::coeff(int narg, char **arg)
		int i,j;
		int n = atom->ntypes;
		MPI_Comm_rank(world,&me);

		delete[] map;
		map = new int[n+1];

		if (narg != 3 + atom->ntypes)
		@@ -5056,6 +5106,29 @@ void PairBOP::read_table(char *filename)
		MPI_Bcast(&bop_types,1,MPI_INT,0,world);
		MPI_Bcast(&npairs,1,MPI_INT,0,world);
		MPI_Bcast(&npower,1,MPI_INT,0,world);

		memory->destroy(pi_a);
		memory->destroy(pro_delta);
		memory->destroy(pi_delta);
		memory->destroy(pi_p);
		memory->destroy(pi_c);
		memory->destroy(r1);
		memory->destroy(pro);
		memory->destroy(sigma_delta);
		memory->destroy(sigma_c);
		memory->destroy(sigma_a);
		memory->destroy(sigma_f);
		memory->destroy(sigma_k);
		memory->destroy(small3);
		memory->destroy(gfunc);
		memory->destroy(gfunc1);
		memory->destroy(gfunc2);
		memory->destroy(gfunc3);
		memory->destroy(gfunc4);
		memory->destroy(gfunc5);
		memory->destroy(gfunc6);
		memory->destroy(gpara);

		memory->create(pi_a,npairs,"BOP:pi_a");
		memory->create(pro_delta,bop_types,"BOP:pro_delta");
		memory->create(pi_delta,npairs,"BOP:pi_delta");

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