Add data duplication to pair_tersoff_kokkos and variants (d9fb37e2) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_tersoff_kokkos.cpp

+52 −27

Original line number	Diff line number	Diff line
		@@ -200,6 +200,17 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		d_neighbors = k_list->d_neighbors;
		d_ilist = k_list->d_ilist;

		need_dup = lmp->kokkos->need_dup<DeviceType>();
		if (need_dup) {
		dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
		dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
		dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
		} else {
		ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
		ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
		ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
		}

		copymode = 1;

		EV_FLOAT ev;
		@@ -243,6 +254,9 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		ev_all += ev;
		}

		if (need_dup)
		Kokkos::Experimental::contribute(f, dup_f);

		if (eflag_global) eng_vdwl += ev_all.evdwl;
		if (vflag_global) {
		virial[0] += ev_all.v[0];
		@@ -254,11 +268,15 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		if (eflag_atom) {
		if (need_dup)
		Kokkos::Experimental::contribute(d_eatom, dup_eatom);
		k_eatom.template modify<DeviceType>();
		k_eatom.template sync<LMPHostType>();
		}

		if (vflag_atom) {
		if (need_dup)
		Kokkos::Experimental::contribute(d_vatom, dup_vatom);
		k_vatom.template modify<DeviceType>();
		k_vatom.template sync<LMPHostType>();
		}
		@@ -304,8 +322,10 @@ template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffComputeHalf<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {

		// The f array is atomic for Half/Thread neighbor style
		Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
		// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
		auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		const int i = d_ilist[ii];
		if (i >= nlocal) return;
		@@ -1117,14 +1137,18 @@ void PairTersoffKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const i
		{
		const int VFLAG = vflag_either;

		// The eatom and vatom arrays are atomic for Half/Thread neighbor style
		Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
		Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
		// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
		auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
		auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		if (eflag_atom) {
		const E_FLOAT epairhalf = 0.5 * epair;
		v_eatom[i] += epairhalf;
		if (NEIGHFLAG != FULL) v_eatom[j] += epairhalf;
		a_eatom[i] += epairhalf;
		if (NEIGHFLAG != FULL) a_eatom[j] += epairhalf;
		}

		if (VFLAG) {
		@@ -1154,20 +1178,20 @@ void PairTersoffKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const i
		}

		if (vflag_atom) {
		v_vatom(i,0) += 0.5*v0;
		v_vatom(i,1) += 0.5*v1;
		v_vatom(i,2) += 0.5*v2;
		v_vatom(i,3) += 0.5*v3;
		v_vatom(i,4) += 0.5*v4;
		v_vatom(i,5) += 0.5*v5;
		a_vatom(i,0) += 0.5*v0;
		a_vatom(i,1) += 0.5*v1;
		a_vatom(i,2) += 0.5*v2;
		a_vatom(i,3) += 0.5*v3;
		a_vatom(i,4) += 0.5*v4;
		a_vatom(i,5) += 0.5*v5;

		if (NEIGHFLAG != FULL) {
		v_vatom(j,0) += 0.5*v0;
		v_vatom(j,1) += 0.5*v1;
		v_vatom(j,2) += 0.5*v2;
		v_vatom(j,3) += 0.5*v3;
		v_vatom(j,4) += 0.5*v4;
		v_vatom(j,5) += 0.5*v5;
		a_vatom(j,0) += 0.5*v0;
		a_vatom(j,1) += 0.5*v1;
		a_vatom(j,2) += 0.5*v2;
		a_vatom(j,3) += 0.5*v3;
		a_vatom(j,4) += 0.5*v4;
		a_vatom(j,5) += 0.5*v5;
		}
		}
		}
		@@ -1181,9 +1205,10 @@ KOKKOS_INLINE_FUNCTION
		void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
		F_FLOAT fj, F_FLOAT fk, F_FLOAT drij, F_FLOAT drik) const
		{
		// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		// The eatom and vatom arrays are atomic for Half/Thread neighbor style
		Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
		auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
		auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		F_FLOAT v[6];

		@@ -1204,13 +1229,13 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const i
		}

		if (vflag_atom) {
		v_vatom(i,0) += v[0]; v_vatom(i,1) += v[1]; v_vatom(i,2) += v[2];
		v_vatom(i,3) += v[3]; v_vatom(i,4) += v[4]; v_vatom(i,5) += v[5];
		a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
		a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
		if (NEIGHFLAG != FULL) {
		v_vatom(j,0) += v[0]; v_vatom(j,1) += v[1]; v_vatom(j,2) += v[2];
		v_vatom(j,3) += v[3]; v_vatom(j,4) += v[4]; v_vatom(j,5) += v[5];
		v_vatom(k,0) += v[0]; v_vatom(k,1) += v[1]; v_vatom(k,2) += v[2];
		v_vatom(k,3) += v[3]; v_vatom(k,4) += v[4]; v_vatom(k,5) += v[5];
		a_vatom(j,0) += v[0]; a_vatom(j,1) += v[1]; a_vatom(j,2) += v[2];
		a_vatom(j,3) += v[3]; a_vatom(j,4) += v[4]; a_vatom(j,5) += v[5];
		a_vatom(k,0) += v[0]; a_vatom(k,1) += v[1]; a_vatom(k,2) += v[2];
		a_vatom(k,3) += v[3]; a_vatom(k,4) += v[4]; a_vatom(k,5) += v[5];
		}
		}

src/KOKKOS/pair_tersoff_kokkos.h

+8 −0

Original line number	Diff line number	Diff line
		@@ -202,6 +202,14 @@ class PairTersoffKokkos : public PairTersoff {
		typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
		typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

		int need_dup;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
		Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
		Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;

		typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
		typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
		typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;

src/KOKKOS/pair_tersoff_mod_kokkos.cpp

+52 −27

Original line number	Diff line number	Diff line
		@@ -200,6 +200,17 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		d_neighbors = k_list->d_neighbors;
		d_ilist = k_list->d_ilist;

		need_dup = lmp->kokkos->need_dup<DeviceType>();
		if (need_dup) {
		dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
		dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
		dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
		} else {
		ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
		ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
		ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
		}

		copymode = 1;

		EV_FLOAT ev;
		@@ -243,6 +254,9 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		ev_all += ev;
		}

		if (need_dup)
		Kokkos::Experimental::contribute(f, dup_f);

		if (eflag_global) eng_vdwl += ev_all.evdwl;
		if (vflag_global) {
		virial[0] += ev_all.v[0];
		@@ -254,11 +268,15 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		if (eflag_atom) {
		if (need_dup)
		Kokkos::Experimental::contribute(d_eatom, dup_eatom);
		k_eatom.template modify<DeviceType>();
		k_eatom.template sync<LMPHostType>();
		}

		if (vflag_atom) {
		if (need_dup)
		Kokkos::Experimental::contribute(d_vatom, dup_vatom);
		k_vatom.template modify<DeviceType>();
		k_vatom.template sync<LMPHostType>();
		}
		@@ -304,8 +322,10 @@ template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODComputeHalf<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {

		// The f array is atomic for Half/Thread neighbor style
		Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
		// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
		auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		const int i = d_ilist[ii];
		if (i >= nlocal) return;
		@@ -1120,14 +1140,18 @@ void PairTersoffMODKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, cons
		{
		const int VFLAG = vflag_either;

		// The eatom and vatom arrays are atomic for Half/Thread neighbor style
		Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
		Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
		// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
		auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
		auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		if (eflag_atom) {
		const E_FLOAT epairhalf = 0.5 * epair;
		v_eatom[i] += epairhalf;
		if (NEIGHFLAG != FULL) v_eatom[j] += epairhalf;
		a_eatom[i] += epairhalf;
		if (NEIGHFLAG != FULL) a_eatom[j] += epairhalf;
		}

		if (VFLAG) {
		@@ -1157,20 +1181,20 @@ void PairTersoffMODKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, cons
		}

		if (vflag_atom) {
		v_vatom(i,0) += 0.5*v0;
		v_vatom(i,1) += 0.5*v1;
		v_vatom(i,2) += 0.5*v2;
		v_vatom(i,3) += 0.5*v3;
		v_vatom(i,4) += 0.5*v4;
		v_vatom(i,5) += 0.5*v5;
		a_vatom(i,0) += 0.5*v0;
		a_vatom(i,1) += 0.5*v1;
		a_vatom(i,2) += 0.5*v2;
		a_vatom(i,3) += 0.5*v3;
		a_vatom(i,4) += 0.5*v4;
		a_vatom(i,5) += 0.5*v5;

		if (NEIGHFLAG != FULL) {
		v_vatom(j,0) += 0.5*v0;
		v_vatom(j,1) += 0.5*v1;
		v_vatom(j,2) += 0.5*v2;
		v_vatom(j,3) += 0.5*v3;
		v_vatom(j,4) += 0.5*v4;
		v_vatom(j,5) += 0.5*v5;
		a_vatom(j,0) += 0.5*v0;
		a_vatom(j,1) += 0.5*v1;
		a_vatom(j,2) += 0.5*v2;
		a_vatom(j,3) += 0.5*v3;
		a_vatom(j,4) += 0.5*v4;
		a_vatom(j,5) += 0.5*v5;
		}
		}
		}
		@@ -1184,9 +1208,10 @@ KOKKOS_INLINE_FUNCTION
		void PairTersoffMODKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
		F_FLOAT fj, F_FLOAT fk, F_FLOAT drij, F_FLOAT drik) const
		{
		// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		// The eatom and vatom arrays are atomic for Half/Thread neighbor style
		Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
		auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
		auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		F_FLOAT v[6];

		@@ -1207,13 +1232,13 @@ void PairTersoffMODKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
		}

		if (vflag_atom) {
		v_vatom(i,0) += v[0]; v_vatom(i,1) += v[1]; v_vatom(i,2) += v[2];
		v_vatom(i,3) += v[3]; v_vatom(i,4) += v[4]; v_vatom(i,5) += v[5];
		a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
		a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
		if (NEIGHFLAG != FULL) {
		v_vatom(j,0) += v[0]; v_vatom(j,1) += v[1]; v_vatom(j,2) += v[2];
		v_vatom(j,3) += v[3]; v_vatom(j,4) += v[4]; v_vatom(j,5) += v[5];
		v_vatom(k,0) += v[0]; v_vatom(k,1) += v[1]; v_vatom(k,2) += v[2];
		v_vatom(k,3) += v[3]; v_vatom(k,4) += v[4]; v_vatom(k,5) += v[5];
		a_vatom(j,0) += v[0]; a_vatom(j,1) += v[1]; a_vatom(j,2) += v[2];
		a_vatom(j,3) += v[3]; a_vatom(j,4) += v[4]; a_vatom(j,5) += v[5];
		a_vatom(k,0) += v[0]; a_vatom(k,1) += v[1]; a_vatom(k,2) += v[2];
		a_vatom(k,3) += v[3]; a_vatom(k,4) += v[4]; a_vatom(k,5) += v[5];
		}
		}

src/KOKKOS/pair_tersoff_mod_kokkos.h

+8 −0

Original line number	Diff line number	Diff line
		@@ -202,6 +202,14 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
		typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
		typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

		int need_dup;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
		Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
		Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;

		typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
		typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
		typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;

src/KOKKOS/pair_tersoff_zbl_kokkos.cpp

+52 −27

Original line number	Diff line number	Diff line
		@@ -214,6 +214,17 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		d_neighbors = k_list->d_neighbors;
		d_ilist = k_list->d_ilist;

		need_dup = lmp->kokkos->need_dup<DeviceType>();
		if (need_dup) {
		dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
		dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
		dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
		} else {
		ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
		ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
		ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
		}

		copymode = 1;

		EV_FLOAT ev;
		@@ -257,6 +268,9 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		ev_all += ev;
		}

		if (need_dup)
		Kokkos::Experimental::contribute(f, dup_f);

		if (eflag_global) eng_vdwl += ev_all.evdwl;
		if (vflag_global) {
		virial[0] += ev_all.v[0];
		@@ -268,11 +282,15 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		if (eflag_atom) {
		if (need_dup)
		Kokkos::Experimental::contribute(d_eatom, dup_eatom);
		k_eatom.template modify<DeviceType>();
		k_eatom.template sync<LMPHostType>();
		}

		if (vflag_atom) {
		if (need_dup)
		Kokkos::Experimental::contribute(d_vatom, dup_vatom);
		k_vatom.template modify<DeviceType>();
		k_vatom.template sync<LMPHostType>();
		}
		@@ -318,8 +336,10 @@ template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLComputeHalf<NEIGHFLAG,EVFLAG>, const int &ii, EV_FLOAT& ev) const {

		// The f array is atomic for Half/Thread neighbor style
		Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
		// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
		auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		const int i = d_ilist[ii];
		if (i >= nlocal) return;
		@@ -1214,14 +1234,18 @@ void PairTersoffZBLKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, cons
		{
		const int VFLAG = vflag_either;

		// The eatom and vatom arrays are atomic for Half/Thread neighbor style
		Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom = k_eatom.view<DeviceType>();
		Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
		// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
		auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
		auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		if (eflag_atom) {
		const E_FLOAT epairhalf = 0.5 * epair;
		v_eatom[i] += epairhalf;
		if (NEIGHFLAG != FULL) v_eatom[j] += epairhalf;
		a_eatom[i] += epairhalf;
		if (NEIGHFLAG != FULL) a_eatom[j] += epairhalf;
		}

		if (VFLAG) {
		@@ -1251,20 +1275,20 @@ void PairTersoffZBLKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, cons
		}

		if (vflag_atom) {
		v_vatom(i,0) += 0.5*v0;
		v_vatom(i,1) += 0.5*v1;
		v_vatom(i,2) += 0.5*v2;
		v_vatom(i,3) += 0.5*v3;
		v_vatom(i,4) += 0.5*v4;
		v_vatom(i,5) += 0.5*v5;
		a_vatom(i,0) += 0.5*v0;
		a_vatom(i,1) += 0.5*v1;
		a_vatom(i,2) += 0.5*v2;
		a_vatom(i,3) += 0.5*v3;
		a_vatom(i,4) += 0.5*v4;
		a_vatom(i,5) += 0.5*v5;

		if (NEIGHFLAG != FULL) {
		v_vatom(j,0) += 0.5*v0;
		v_vatom(j,1) += 0.5*v1;
		v_vatom(j,2) += 0.5*v2;
		v_vatom(j,3) += 0.5*v3;
		v_vatom(j,4) += 0.5*v4;
		v_vatom(j,5) += 0.5*v5;
		a_vatom(j,0) += 0.5*v0;
		a_vatom(j,1) += 0.5*v1;
		a_vatom(j,2) += 0.5*v2;
		a_vatom(j,3) += 0.5*v3;
		a_vatom(j,4) += 0.5*v4;
		a_vatom(j,5) += 0.5*v5;
		}
		}
		}
		@@ -1278,9 +1302,10 @@ KOKKOS_INLINE_FUNCTION
		void PairTersoffZBLKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
		F_FLOAT fj, F_FLOAT fk, F_FLOAT drij, F_FLOAT drik) const
		{
		// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		// The eatom and vatom arrays are atomic for Half/Thread neighbor style
		Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
		auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
		auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();

		F_FLOAT v[6];

		@@ -1301,13 +1326,13 @@ void PairTersoffZBLKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
		}

		if (vflag_atom) {
		v_vatom(i,0) += v[0]; v_vatom(i,1) += v[1]; v_vatom(i,2) += v[2];
		v_vatom(i,3) += v[3]; v_vatom(i,4) += v[4]; v_vatom(i,5) += v[5];
		a_vatom(i,0) += v[0]; a_vatom(i,1) += v[1]; a_vatom(i,2) += v[2];
		a_vatom(i,3) += v[3]; a_vatom(i,4) += v[4]; a_vatom(i,5) += v[5];
		if (NEIGHFLAG != FULL) {
		v_vatom(j,0) += v[0]; v_vatom(j,1) += v[1]; v_vatom(j,2) += v[2];
		v_vatom(j,3) += v[3]; v_vatom(j,4) += v[4]; v_vatom(j,5) += v[5];
		v_vatom(k,0) += v[0]; v_vatom(k,1) += v[1]; v_vatom(k,2) += v[2];
		v_vatom(k,3) += v[3]; v_vatom(k,4) += v[4]; v_vatom(k,5) += v[5];
		a_vatom(j,0) += v[0]; a_vatom(j,1) += v[1]; a_vatom(j,2) += v[2];
		a_vatom(j,3) += v[3]; a_vatom(j,4) += v[4]; a_vatom(j,5) += v[5];
		a_vatom(k,0) += v[0]; a_vatom(k,1) += v[1]; a_vatom(k,2) += v[2];
		a_vatom(k,3) += v[3]; a_vatom(k,4) += v[4]; a_vatom(k,5) += v[5];
		}
		}

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