Add missing tag sync in fix_qeq_reax_kokkos (e44c8777) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+10 −3

Original line number	Diff line number	Diff line
		@@ -58,7 +58,7 @@ FixQEqReaxKokkos(LAMMPS lmp, int narg, char *arg) :
		atomKK = (AtomKokkos *) atom;
		execution_space = ExecutionSpaceFromDevice<DeviceType>::space;

		datamask_read = X_MASK \| V_MASK \| F_MASK \| MASK_MASK \| Q_MASK \| TYPE_MASK;
		datamask_read = X_MASK \| V_MASK \| F_MASK \| MASK_MASK \| Q_MASK \| TYPE_MASK \| TAG_MASK;
		datamask_modify = Q_MASK \| X_MASK;

		nmax = nmax = m_cap = 0;
		@@ -164,6 +164,9 @@ void FixQEqReaxKokkos<DeviceType>::init_shielding_k()
		template<class DeviceType>
		void FixQEqReaxKokkos<DeviceType>::init_hist()
		{
		k_s_hist.clear_sync_state();
		k_t_hist.clear_sync_state();

		Kokkos::deep_copy(d_s_hist,0.0);
		Kokkos::deep_copy(d_t_hist,0.0);

		@@ -189,7 +192,6 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		if (update->ntimestep % nevery) return;

		atomKK->sync(execution_space,datamask_read);
		atomKK->modified(execution_space,datamask_modify);

		x = atomKK->k_x.view<DeviceType>();
		v = atomKK->k_v.view<DeviceType>();
		@@ -273,6 +275,8 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		// free duplicated memory
		if (need_dup)
		dup_o = decltype(dup_o)();

		atomKK->modified(execution_space,datamask_modify);
		}

		/* ---------------------------------------------------------------------- */
		@@ -1199,9 +1203,12 @@ double FixQEqReaxKokkos<DeviceType>::memory_usage()
		template<class DeviceType>
		void FixQEqReaxKokkos<DeviceType>::grow_arrays(int nmax)
		{
		k_s_hist.template sync<LMPHostType>(); // force reallocation on host
		k_s_hist.template sync<LMPHostType>();
		k_t_hist.template sync<LMPHostType>();

		k_s_hist.template modify<LMPHostType>(); // force reallocation on host
		k_t_hist.template modify<LMPHostType>();

		memoryKK->grow_kokkos(k_s_hist,s_hist,nmax,nprev,"qeq:s_hist");
		memoryKK->grow_kokkos(k_t_hist,t_hist,nmax,nprev,"qeq:t_hist");

src/KOKKOS/verlet_kokkos.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -186,7 +186,9 @@ void VerletKokkos::setup(int flag)
		}
		if (force->newton) comm->reverse_comm();

		lmp->kokkos->auto_sync = 0;
		modify->setup(vflag);
		lmp->kokkos->auto_sync = 1;
		output->setup(flag);
		update->setupflag = 0;
		}

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