avoid memory leaks when using kspace solvers for lennard-jones (782a3280) · Commits · 郑智淋 / lammps

src/KSPACE/pair_buck_long_coul_long.cpp

+3 −4

Original line number	Diff line number	Diff line
		@@ -51,8 +51,6 @@ PairBuckLongCoulLong::PairBuckLongCoulLong(LAMMPS *lmp) : Pair(lmp)
		dispersionflag = ewaldflag = pppmflag = 1;
		respa_enable = 1;
		writedata = 1;
		ftable = NULL;
		fdisptable = NULL;
		}

		/* ----------------------------------------------------------------------
		@@ -134,6 +132,7 @@ PairBuckLongCoulLong::~PairBuckLongCoulLong()
		memory->destroy(offset);
		}
		if (ftable) free_tables();
		if (fdisptable) free_disp_tables();
		}

		/* ----------------------------------------------------------------------
		@@ -288,8 +287,8 @@ void PairBuckLongCoulLong::init_style()
		if (ewald_order&(1<<6)) g_ewald_6 = force->kspace->g_ewald_6;
		// setup force tables

		if (ncoultablebits) init_tables(cut_coul,cut_respa);
		if (ndisptablebits) init_tables_disp(cut_buck_global);
		if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
		if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_buck_global);
		}

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

+3 −2

Original line number	Diff line number	Diff line
		@@ -130,6 +130,7 @@ PairLJLongCoulLong::~PairLJLongCoulLong()
		memory->destroy(offset);
		}
		if (ftable) free_tables();
		if (fdisptable) free_disp_tables();
		}

		/* ----------------------------------------------------------------------
		@@ -282,8 +283,8 @@ void PairLJLongCoulLong::init_style()

		// setup force tables

		if (ncoultablebits) init_tables(cut_coul,cut_respa);
		if (ndisptablebits) init_tables_disp(cut_lj_global);
		if (ncoultablebits && (ewald_order&(1<<1))) init_tables(cut_coul,cut_respa);
		if (ndisptablebits && (ewald_order&(1<<6))) init_tables_disp(cut_lj_global);

		}

+2 −0

Original line number	Diff line number	Diff line
		@@ -87,6 +87,8 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
		ndisptablebits = 12;
		tabinner = sqrt(2.0);
		tabinner_disp = sqrt(2.0);
		ftable = NULL;
		fdisptable = NULL;

		allocated = 0;
		suffix_flag = Suffix::NONE;