Merge pull request #341 from stanmoore1/qeq_kk_neighlist (cd7bdf92) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+19 −52

Original line number	Diff line number	Diff line
		@@ -62,11 +62,6 @@ FixQEqReaxKokkos<DeviceType>::FixQEqReaxKokkos(LAMMPS lmp, int narg, char *arg

		nmax = nmax = m_cap = 0;
		allocated_flag = 0;

		reaxc = (PairReaxC *) force->pair_match("reax/c/kk",1);
		use_pair_list = 0;
		if (reaxc->execution_space == this->execution_space)
		use_pair_list = 1;
		}

		/* ---------------------------------------------------------------------- */
		@@ -85,35 +80,11 @@ void FixQEqReaxKokkos<DeviceType>::init()
		atomKK->k_q.modify<LMPHostType>();
		atomKK->k_q.sync<LMPDeviceType>();

		//FixQEqReax::init();
		{
		if (!atom->q_flag) error->all(FLERR,"Fix qeq/reax requires atom attribute q");

		ngroup = group->count(igroup);
		if (ngroup == 0) error->all(FLERR,"Fix qeq/reax group has no atoms");

		// need a half neighbor list w/ Newton off and ghost neighbors
		// built whenever re-neighboring occurs

		if (!use_pair_list) {
		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->pair = 0;
		neighbor->requests[irequest]->fix = 1;
		neighbor->requests[irequest]->newton = 2;
		neighbor->requests[irequest]->ghost = 1;
		}

		init_shielding();
		init_taper();

		if (strstr(update->integrate_style,"respa"))
		nlevels_respa = ((Respa *) update->integrate)->nlevels;
		}
		FixQEqReax::init();

		neighflag = lmp->kokkos->neighflag;

		if (!use_pair_list) {
		int irequest = neighbor->nrequest - 1;

		neighbor->requests[irequest]->
		kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
		!Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
		@@ -131,7 +102,6 @@ void FixQEqReaxKokkos<DeviceType>::init()
		neighbor->requests[irequest]->half = 1;
		neighbor->requests[irequest]->ghost = 1;
		}
		}

		int ntypes = atom->ntypes;
		k_params = Kokkos::DualView<params_qeq*,Kokkos::LayoutRight,DeviceType>
		@@ -149,7 +119,6 @@ void FixQEqReaxKokkos<DeviceType>::init()

		init_shielding_k();
		init_hist();

		}

		/* ---------------------------------------------------------------------- */
		@@ -241,8 +210,6 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		k_shield.template sync<DeviceType>();
		k_tap.template sync<DeviceType>();

		if (use_pair_list)
		list = reaxc->list;
		NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
		d_numneigh = k_list->d_numneigh;
		d_neighbors = k_list->d_neighbors;

src/KOKKOS/fix_qeq_reax_kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -146,7 +146,7 @@ class FixQEqReaxKokkos : public FixQEqReax {
		double memory_usage();

		protected:
		int inum,use_pair_list;
		int inum;
		int allocated_flag;

		typedef Kokkos::DualView<int***,DeviceType> tdual_int_1d;

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