Fix issues in Kokkos pair snap and zbl (7a788759) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos.h

+3 −2

Original line number	Diff line number	Diff line
		@@ -47,6 +47,7 @@ public:

		void coeff(int, char**);
		void init_style();
		double init_one(int, int);
		void compute(int, int);
		double memory_usage();

		@@ -118,8 +119,8 @@ inline double dist2(double* x,double* y);
		Kokkos::View<F_FLOAT**, Kokkos::LayoutRight, DeviceType> d_coeffelem; // element bispectrum coefficients
		Kokkos::View<T_INT*, DeviceType> d_map; // mapping from atom types to elements

		typedef Kokkos::View<F_FLOAT**, DeviceType> t_fparams;
		t_fparams d_cutsq;
		typedef Kokkos::DualView<F_FLOAT**, DeviceType> tdual_fparams;
		tdual_fparams k_cutsq;
		typedef Kokkos::View<const F_FLOAT**, DeviceType,
		Kokkos::MemoryTraits<Kokkos::RandomAccess> > t_fparams_rnd;
		t_fparams_rnd rnd_cutsq;

src/KOKKOS/pair_snap_kokkos_impl.h

+17 −9

Original line number	Diff line number	Diff line
		@@ -58,7 +58,9 @@ PairSNAPKokkos<DeviceType>::PairSNAPKokkos(LAMMPS *lmp) : PairSNAP(lmp)
		datamask_modify = EMPTY_MASK;

		vector_length = 8;
		d_cutsq = t_fparams("PairSNAPKokkos::cutsq",atom->ntypes+1,atom->ntypes+1);
		k_cutsq = tdual_fparams("PairSNAPKokkos::cutsq",atom->ntypes+1,atom->ntypes+1);
		auto d_cutsq = k_cutsq.template view<DeviceType>();
		rnd_cutsq = d_cutsq;
		}

		/* ---------------------------------------------------------------------- */
		@@ -160,6 +162,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		type = atomKK->k_type.view<DeviceType>();
		k_cutsq.template sync<DeviceType>();

		NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
		d_numneigh = k_list->d_numneigh;
		@@ -268,6 +271,19 @@ void PairSNAPKokkos<DeviceType>::allocate()
		d_map = Kokkos::View<T_INT*, DeviceType>("PairSNAPKokkos::map",n+1);
		}


		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

		template<class DeviceType>
		double PairSNAPKokkos<DeviceType>::init_one(int i, int j)
		{
		double cutone = PairSNAP::init_one(i,j);
		k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
		k_cutsq.template modify<LMPHostType>();
		}

		/* ----------------------------------------------------------------------
		set coeffs for one or more type pairs
		------------------------------------------------------------------------- */
		@@ -287,7 +303,6 @@ void PairSNAPKokkos<DeviceType>::coeff(int narg, char **arg)
		auto h_wjelem = Kokkos::create_mirror_view(d_wjelem);
		auto h_coeffelem = Kokkos::create_mirror_view(d_coeffelem);
		auto h_map = Kokkos::create_mirror_view(d_map);
		auto h_cutsq = Kokkos::create_mirror_view(d_cutsq);

		for (int ielem = 0; ielem < nelements; ielem++) {
		h_radelem(ielem) = radelem[ielem];
		@@ -299,19 +314,12 @@ void PairSNAPKokkos<DeviceType>::coeff(int narg, char **arg)

		for (int i = 1; i <= atom->ntypes; i++) {
		h_map(i) = map[i];
		for (int j = 1; j <= atom->ntypes; j++) {
		double cutone = (radelem[map[i]] +
		radelem[map[j]])*rcutfac;
		h_cutsq(i,j) = cutone*cutone;
		}
		}

		Kokkos::deep_copy(d_radelem,h_radelem);
		Kokkos::deep_copy(d_wjelem,h_wjelem);
		Kokkos::deep_copy(d_coeffelem,h_coeffelem);
		Kokkos::deep_copy(d_map,h_map);
		Kokkos::deep_copy(d_cutsq,h_cutsq);
		rnd_cutsq = d_cutsq;

		// deallocate non-kokkos sna

src/KOKKOS/pair_zbl_kokkos.cpp

+12 −11

Original line number	Diff line number	Diff line
		@@ -287,16 +287,17 @@ double PairZBLKokkos<DeviceType>::init_one(int i, int j)
		double cutone = PairZBL::init_one(i,j);

		k_z.h_view(i) = z[i];
		k_d1a.h_view(i,j) = d1a[i][j];
		k_d2a.h_view(i,j) = d2a[i][j];
		k_d3a.h_view(i,j) = d3a[i][j];
		k_d4a.h_view(i,j) = d4a[i][j];
		k_zze.h_view(i,j) = zze[i][j];
		k_sw1.h_view(i,j) = sw1[i][j];
		k_sw2.h_view(i,j) = sw2[i][j];
		k_sw3.h_view(i,j) = sw3[i][j];
		k_sw4.h_view(i,j) = sw4[i][j];
		k_sw5.h_view(i,j) = sw5[i][j];
		k_z.h_view(j) = z[j];
		k_d1a.h_view(i,j) = k_d1a.h_view(j,i) = d1a[i][j];
		k_d2a.h_view(i,j) = k_d2a.h_view(j,i) = d2a[i][j];
		k_d3a.h_view(i,j) = k_d3a.h_view(j,i) = d3a[i][j];
		k_d4a.h_view(i,j) = k_d4a.h_view(j,i) = d4a[i][j];
		k_zze.h_view(i,j) = k_zze.h_view(j,i) = zze[i][j];
		k_sw1.h_view(i,j) = k_sw1.h_view(j,i) = sw1[i][j];
		k_sw2.h_view(i,j) = k_sw2.h_view(j,i) = sw2[i][j];
		k_sw3.h_view(i,j) = k_sw3.h_view(j,i) = sw3[i][j];
		k_sw4.h_view(i,j) = k_sw4.h_view(j,i) = sw4[i][j];
		k_sw5.h_view(i,j) = k_sw5.h_view(j,i) = sw5[i][j];

		k_z.modify<LMPHostType>();
		k_d1a.modify<LMPHostType>();
		@@ -311,7 +312,7 @@ double PairZBLKokkos<DeviceType>::init_one(int i, int j)
		k_sw5.modify<LMPHostType>();

		if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
		m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
		m_cutsq[i][j] = m_cutsq[j][i] = cutone*cutone;
		}

		return cutone;

src/SNAP/pair_snap.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -34,7 +34,7 @@ public:
		void settings(int, char **);
		virtual void coeff(int, char **);
		virtual void init_style();
		double init_one(int, int);
		virtual double init_one(int, int);
		virtual double memory_usage();

		protected:

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