plug small memory leak in USER-OMP variants of pppm kspace styles (c3a2ed0d) · Commits · 郑智淋 / lammps

src/USER-OMP/pppm_cg_omp.cpp

+7 −9

Original line number	Diff line number	Diff line
		@@ -55,13 +55,11 @@ PPPMCGOMP::PPPMCGOMP(LAMMPS lmp, int narg, char *arg) :
		}

		/* ----------------------------------------------------------------------
		allocate memory that depends on # of K-vectors and order
		clean up per-thread allocations
		------------------------------------------------------------------------- */

		void PPPMCGOMP::allocate()
		PPPMCGOMP::~PPPMCGOMP()
		{
		PPPMCG::allocate();

		#if defined(_OPENMP)
		#pragma omp parallel default(none)
		#endif
		@@ -72,17 +70,17 @@ void PPPMCGOMP::allocate()
		const int tid = 0;
		#endif
		ThrData *thr = fix->get_thr(tid);
		thr->init_pppm(order,memory);
		thr->init_pppm(-order,memory);
		}
		}

		/* ----------------------------------------------------------------------
		free memory that depends on # of K-vectors and order
		allocate memory that depends on # of K-vectors and order
		------------------------------------------------------------------------- */

		void PPPMCGOMP::deallocate()
		void PPPMCGOMP::allocate()
		{
		PPPMCG::deallocate();
		PPPMCG::allocate();

		#if defined(_OPENMP)
		#pragma omp parallel default(none)
		@@ -94,7 +92,7 @@ void PPPMCGOMP::deallocate()
		const int tid = 0;
		#endif
		ThrData *thr = fix->get_thr(tid);
		thr->init_pppm(-order,memory);
		thr->init_pppm(order,memory);
		}
		}

src/USER-OMP/pppm_cg_omp.h

+1 −2

Original line number	Diff line number	Diff line
		@@ -28,12 +28,11 @@ namespace LAMMPS_NS {
		class PPPMCGOMP : public PPPMCG, public ThrOMP {
		public:
		PPPMCGOMP(class LAMMPS , int, char *);
		virtual ~PPPMCGOMP () {};
		virtual ~PPPMCGOMP ();
		virtual void compute(int, int);

		protected:
		virtual void allocate();
		virtual void deallocate();

		virtual void compute_gf_ik();
		virtual void compute_gf_ad();

src/USER-OMP/pppm_disp_omp.cpp

+10 −21

Original line number	Diff line number	Diff line
		@@ -55,17 +55,6 @@ PPPMDispOMP::PPPMDispOMP(LAMMPS lmp, int narg, char *arg) :

		PPPMDispOMP::~PPPMDispOMP()
		{
		deallocate();
		}

		/* ----------------------------------------------------------------------
		allocate memory that depends on # of K-vectors and order
		------------------------------------------------------------------------- */

		void PPPMDispOMP::allocate()
		{
		PPPMDisp::allocate();

		#if defined(_OPENMP)
		#pragma omp parallel default(none)
		#endif
		@@ -75,25 +64,24 @@ void PPPMDispOMP::allocate()
		#else
		const int tid = 0;
		#endif

		if (function[0]) {
		ThrData * thr = fix->get_thr(tid);
		thr->init_pppm(order,memory);
		thr->init_pppm(-order,memory);
		}
		if (function[1] + function[2]) {
		ThrData * thr = fix->get_thr(tid);
		thr->init_pppm_disp(order_6,memory);
		thr->init_pppm_disp(-order_6,memory);
		}
		}
		}

		/* ----------------------------------------------------------------------
		free memory that depends on # of K-vectors and order
		allocate memory that depends on # of K-vectors and order
		------------------------------------------------------------------------- */

		void PPPMDispOMP::deallocate()
		void PPPMDispOMP::allocate()
		{
		PPPMDisp::deallocate();
		PPPMDisp::allocate();

		#if defined(_OPENMP)
		#pragma omp parallel default(none)
		@@ -104,13 +92,14 @@ void PPPMDispOMP::deallocate()
		#else
		const int tid = 0;
		#endif

		if (function[0]) {
		ThrData *thr = fix->get_thr(tid);
		thr->init_pppm(-order,memory);
		thr->init_pppm(order,memory);
		}
		if (function[1] + function[2]) {
		ThrData * thr = fix->get_thr(tid);
		thr->init_pppm_disp(-order_6,memory);
		thr->init_pppm_disp(order_6,memory);
		}
		}
		}

src/USER-OMP/pppm_disp_omp.h

+0 −1

Original line number	Diff line number	Diff line
		@@ -33,7 +33,6 @@ namespace LAMMPS_NS {

		protected:
		virtual void allocate();
		virtual void deallocate();

		virtual void compute_gf();
		virtual void compute_gf_6();

src/USER-OMP/pppm_disp_tip4p_omp.cpp

+12 −16

Original line number	Diff line number	Diff line
		@@ -52,13 +52,10 @@ PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS lmp, int narg, char *arg) :
		suffix_flag \|= Suffix::OMP;
		}

		/* ----------------------------------------------------------------------
		allocate memory that depends on # of K-vectors and order
		------------------------------------------------------------------------- */
		/* ---------------------------------------------------------------------- */

		void PPPMDispTIP4POMP::allocate()
		PPPMDispTIP4POMP::~PPPMDispTIP4POMP()
		{
		PPPMDispTIP4P::allocate();

		#if defined(_OPENMP)
		#pragma omp parallel default(none)
		@@ -69,25 +66,24 @@ void PPPMDispTIP4POMP::allocate()
		#else
		const int tid = 0;
		#endif

		if (function[0]) {
		ThrData * thr = fix->get_thr(tid);
		thr->init_pppm(order,memory);
		thr->init_pppm(-order,memory);
		}
		if (function[1] + function[2]) {
		ThrData * thr = fix->get_thr(tid);
		thr->init_pppm_disp(order_6,memory);
		thr->init_pppm_disp(-order_6,memory);
		}
		}
		}

		/* ----------------------------------------------------------------------
		free memory that depends on # of K-vectors and order
		allocate memory that depends on # of K-vectors and order
		------------------------------------------------------------------------- */

		void PPPMDispTIP4POMP::deallocate()
		void PPPMDispTIP4POMP::allocate()
		{
		PPPMDispTIP4P::deallocate();
		PPPMDispTIP4P::allocate();

		#if defined(_OPENMP)
		#pragma omp parallel default(none)
		@@ -98,18 +94,18 @@ void PPPMDispTIP4POMP::deallocate()
		#else
		const int tid = 0;
		#endif

		if (function[0]) {
		ThrData *thr = fix->get_thr(tid);
		thr->init_pppm(-order,memory);
		thr->init_pppm(order,memory);
		}
		if (function[1] + function[2]) {
		ThrData * thr = fix->get_thr(tid);
		thr->init_pppm_disp(-order_6,memory);
		thr->init_pppm_disp(order_6,memory);
		}
		}
		}


		/* ----------------------------------------------------------------------
		Compute the modified (hockney-eastwood) coulomb green function
		------------------------------------------------------------------------- */

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