Fix issue with compute_duarray (d9184320) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos_impl.h

+6 −5

Original line number	Diff line number	Diff line
		@@ -309,7 +309,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokk
		const int ii = team.league_rank();
		const int i = d_ilist[ii];
		const int itype = type[i];
		const int ielem = d_map[itype];
		const int ielem = map[itype];
		Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
		d_coeffi(d_coeffelem,ielem,Kokkos::ALL);

		@@ -601,12 +601,13 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
		int j = my_sna.inside[jj];

		my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
		my_sna.wj[jj],my_sna.rcutij[jj]);
		my_sna.wj[jj],my_sna.rcutij[jj],jj);

		Kokkos::single(Kokkos::PerThread(team), [&] (){

		F_FLOAT fij[3];
		my_sna.compute_deidrj(team,fij);

		Kokkos::single(Kokkos::PerThread(team), [&] (){
		a_f(i,0) += fij[0];
		a_f(i,1) += fij[1];
		a_f(i,2) += fij[2];

src/KOKKOS/sna_kokkos.h

+6 −5

Original line number	Diff line number	Diff line
		@@ -88,7 +88,7 @@ inline
		// functions for derivatives

		KOKKOS_INLINE_FUNCTION
		void compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double*, double, double); //ForceSNAP
		void compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double*, double, double, int); //ForceSNAP
		KOKKOS_INLINE_FUNCTION
		void compute_dbidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team); //ForceSNAP
		KOKKOS_INLINE_FUNCTION
		@@ -123,10 +123,11 @@ inline
		t_sna_1d ulisttot_r, ulisttot_i;
		t_sna_1d_atomic ulisttot_r_a, ulisttot_i_a;
		t_sna_1d zlist_r, zlist_i;
		t_sna_2d ulist_r_ij, ulist_i_ij;

		// Per InFlight Interaction
		t_sna_1d ulist_r, ulist_i;
		t_sna_1d_atomic ylist_r, ylist_i;
		t_sna_1d ylist_r, ylist_i;

		// derivatives of data
		t_sna_2d dulist_r, dulist_i;
		@@ -171,13 +172,13 @@ inline
		KOKKOS_INLINE_FUNCTION
		void addself_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double); // compute_ui
		KOKKOS_INLINE_FUNCTION
		void add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double, double, double); // compute_ui
		void add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double, double, double, int); // compute_ui

		KOKKOS_INLINE_FUNCTION
		void compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
		double, double, double,
		double, double); // compute_ui
		inline
		KOKKOS_INLINE_FUNCTION
		double deltacg(int, int, int); // init_clebsch_gordan

		inline
		@@ -185,7 +186,7 @@ inline
		KOKKOS_INLINE_FUNCTION
		void compute_duarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
		double, double, double, // compute_duidrj
		double, double, double, double, double);
		double, double, double, double, double, int);

		// Sets the style for the switching function
		// 0 = none

src/KOKKOS/sna_kokkos_impl.h

+26 −7

Original line number	Diff line number	Diff line
		@@ -289,7 +289,7 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT

		compute_uarray(team,x, y, z, z0, r);
		//Kokkos::single(Kokkos::PerThread(team), [&] (){
		add_uarraytot(team,r, wj[j], rcutij[j]);
		add_uarraytot(team,r, wj[j], rcutij[j], j);
		//});
		});

		@@ -780,7 +780,7 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void SNAKokkos<DeviceType>::compute_duidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
		double* rij, double wj, double rcut)
		double* rij, double wj, double rcut, int jj)
		{
		double rsq, r, x, y, z, z0, theta0, cs, sn;
		double dz0dr;
		@@ -797,7 +797,7 @@ void SNAKokkos<DeviceType>::compute_duidrj(const typename Kokkos::TeamPolicy<Dev
		z0 = r * cs / sn;
		dz0dr = z0 / r - (rrscale0) (rsq + z0 * z0) / rsq;

		compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut);
		compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut, jj);
		}

		/* ---------------------------------------------------------------------- */
		@@ -846,7 +846,8 @@ void SNAKokkos<DeviceType>::addself_uarraytot(const typename Kokkos::TeamPolicy<

		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, double r, double wj, double rcut)
		void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
		double r, double wj, double rcut, int j)
		{
		const double sfac = compute_sfac(r, rcut) * wj;

		@@ -854,10 +855,19 @@ void SNAKokkos<DeviceType>::add_uarraytot(const typename Kokkos::TeamPolicy<Devi
		const double* const ptr_i = ulist_i.data();
		double* const ptrtot_r = ulisttot_r.data();
		double* const ptrtot_i = ulisttot_i.data();

		Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
		ulist_r_j(ulist_r_ij,j,Kokkos::ALL);
		Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
		ulist_i_j(ulist_i_ij,j,Kokkos::ALL);

		Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()),
		[&] (const int& i) {
		Kokkos::atomic_add(ptrtot_r+i, sfac * ptr_r[i]);
		Kokkos::atomic_add(ptrtot_i+i, sfac * ptr_i[i]);

		ulist_r_j(i) = ulist_r(i);
		ulist_i_j(i) = ulist_i(i);
		});
		}

		@@ -962,7 +972,7 @@ KOKKOS_INLINE_FUNCTION
		void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
		double x, double y, double z,
		double z0, double r, double dz0dr,
		double wj, double rcut)
		double wj, double rcut, int jj)
		{
		double r0inv;
		double a_r, a_i, b_r, b_i;
		@@ -1006,6 +1016,11 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
		db_i[0] += -r0inv;
		db_r[1] += r0inv;

		Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
		ulist_r(ulist_r_ij,jj,Kokkos::ALL);
		Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
		ulist_i(ulist_i_ij,jj,Kokkos::ALL);

		dulist_r(0,0) = 0.0;
		dulist_r(0,1) = 0.0;
		dulist_r(0,2) = 0.0;
		@@ -1135,6 +1150,8 @@ void SNAKokkos<DeviceType>::create_team_scratch_arrays(const typename Kokkos::Te
		rcutij = t_sna_1d(team.team_scratch(1),nmax);
		wj = t_sna_1d(team.team_scratch(1),nmax);
		inside = t_sna_1i(team.team_scratch(1),nmax);
		ulist_r_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max);
		ulist_i_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max);
		}

		template<class DeviceType>
		@@ -1151,6 +1168,7 @@ T_INT SNAKokkos<DeviceType>::size_team_scratch_arrays() {
		size += t_sna_1d::shmem_size(nmax); // rcutij
		size += t_sna_1d::shmem_size(nmax); // wj
		size += t_sna_1i::shmem_size(nmax); // inside
		size += t_sna_2d::shmem_size(nmax,idxu_max)*2; // ulist_ij

		return size;
		}
		@@ -1567,6 +1585,7 @@ double SNAKokkos<DeviceType>::memory_usage()
		bytes += nmax * sizeof(int); // inside
		bytes += nmax * sizeof(double); // wj
		bytes += nmax * sizeof(double); // rcutij
		bytes += nmax * idxu_max * sizeof(double) * 2; // ulist_ij

		return bytes;
		}

src/SNAP/compute_snad_atom.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -263,7 +263,7 @@ void ComputeSNADAtom::compute_peratom()
		const int j = snaptr->inside[jj];
		snaptr->compute_duidrj(snaptr->rij[jj],
		snaptr->wj[jj],
		snaptr->rcutij[jj]);
		snaptr->rcutij[jj],jj);
		snaptr->compute_dbidrj();

		// Accumulate -dBi/dRi, -dBi/dRj

src/SNAP/compute_snav_atom.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -258,7 +258,7 @@ void ComputeSNAVAtom::compute_peratom()

		snaptr->compute_duidrj(snaptr->rij[jj],
		snaptr->wj[jj],
		snaptr->rcutij[jj]);
		snaptr->rcutij[jj],jj);
		snaptr->compute_dbidrj();

		// Accumulate -dBi/dRiRi, -dBi/dRjRj

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