Fix some issues in new version of pair_snap_kokkos_impl.h (b3747ce9) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos.h

+0 −2

Original line number	Diff line number	Diff line
		@@ -132,10 +132,8 @@ inline double dist2(double* x,double* y);
		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<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
		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*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
		Kokkos::Experimental::ScatterView<E_FLOAT* , typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;

		friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);

src/KOKKOS/pair_snap_kokkos_impl.h

+9 −20

Original line number	Diff line number	Diff line
		@@ -174,11 +174,9 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (need_dup) {
		dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
		dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
		dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
		} else {
		ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
		ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
		ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
		}

		/*
		@@ -258,10 +256,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		if (vflag_fdotr) pair_virial_fdotr_compute(this);


		if (eflag_atom) {
		if (need_dup)
		Kokkos::Experimental::contribute(d_eatom, dup_eatom);
		k_eatom.template modify<DeviceType>();
		k_eatom.template sync<LMPHostType>();
		}
		@@ -281,7 +276,6 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (need_dup) {
		dup_f = decltype(dup_f)();
		dup_vatom = decltype(dup_vatom)();
		dup_eatom = decltype(dup_eatom)();
		}
		}

		@@ -583,6 +577,8 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
		double evdwl = d_coeffi[0];

		// linear contributions
		// could use thread vector range on this loop

		for (int k = 1; k <= ncoeff; k++)
		evdwl += d_coeffi[k]*my_sna.bvec[k-1];

		@@ -598,17 +594,10 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
		}
		}
		}

		//ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
		if (eflag_either) {
		if (eflag_global) ev.evdwl += evdwl;
		if (eflag_atom) {
		// The eatom array is 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>();
		a_eatom[i] += evdwl;
		}
		}
		if (eflag_atom) d_eatom[i] += evdwl;
		});
		}
		}

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