Deallocate duplicated memory (9f058f19) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -260,9 +260,6 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		// 2nd cg solve over b_t, t
		cg_solve2();

		if (need_dup)
		dup_o = decltype(dup_o)(); // free duplicated memory

		// calculate_Q();
		calculate_q();
		k_s_hist.template modify<DeviceType>();
		@@ -272,6 +269,10 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)

		if (!allocated_flag)
		allocated_flag = 1;

		// free duplicated memory
		if (need_dup)
		dup_o = decltype(dup_o)();
		}

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

+8 −0

Original line number	Diff line number	Diff line
		@@ -277,6 +277,14 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (vflag_fdotr) pair_virial_fdotr_compute(this);

		copymode = 0;

		// free duplicated memory
		if (need_dup) {
		dup_rho = decltype(dup_rho)();
		dup_f = decltype(dup_f)();
		dup_eatom = decltype(dup_eatom)();
		dup_vatom = decltype(dup_vatom)();
		}
		}

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

+8 −0

Original line number	Diff line number	Diff line
		@@ -276,6 +276,14 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		copymode = 0;

		// free duplicated memory
		if (need_dup) {
		dup_rho = decltype(dup_rho)();
		dup_f = decltype(dup_f)();
		dup_eatom = decltype(dup_eatom)();
		dup_vatom = decltype(dup_vatom)();
		}
		}

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

+8 −0

Original line number	Diff line number	Diff line
		@@ -271,6 +271,14 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		copymode = 0;

		// free duplicated memory
		if (need_dup) {
		dup_rho = decltype(dup_rho)();
		dup_f = decltype(dup_f)();
		dup_eatom = decltype(dup_eatom)();
		dup_vatom = decltype(dup_vatom)();
		}
		}

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

+2 −2

Original line number	Diff line number	Diff line
		@@ -1063,6 +1063,8 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (fixspecies_flag)
		FindBondSpecies();

		copymode = 0;

		// free duplicated memory
		if (need_dup) {
		dup_f = decltype(dup_f)();
		@@ -1075,8 +1077,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		dup_eatom = decltype(dup_eatom)();
		dup_vatom = decltype(dup_vatom)();
		}

		copymode = 0;
		}

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