Restore lost changes (5eabc820) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos_impl.h

+4 −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 = map[itype];
		const int ielem = d_map[itype];
		Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
		d_coeffi(d_coeffelem,ielem,Kokkos::ALL);

		@@ -603,11 +603,10 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
		my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
		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];

+2 −2

Original line number	Diff line number	Diff line
		@@ -127,7 +127,7 @@ inline

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

		// derivatives of data
		t_sna_2d dulist_r, dulist_i;
		@@ -178,7 +178,7 @@ inline
		void compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
		double, double, double,
		double, double); // compute_ui
		KOKKOS_INLINE_FUNCTION
		inline
		double deltacg(int, int, int); // init_clebsch_gordan

		inline