Small tweaks to Kokkos EAM (6f1986a8) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_eam_alloy_kokkos.cpp

+0 −1

Original line number	Diff line number	Diff line
		@@ -110,7 +110,6 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		v_rho = k_rho.view<DeviceType>();
		type = atomKK->k_type.view<DeviceType>();
		tag = atomKK->k_tag.view<DeviceType>();
		nlocal = atom->nlocal;

src/KOKKOS/pair_eam_alloy_kokkos.h

+2 −3

Original line number	Diff line number	Diff line
		@@ -130,11 +130,11 @@ class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
		typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

		int need_dup;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
		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*, typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
		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;
		@@ -142,7 +142,6 @@ class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
		DAT::tdual_ffloat_1d k_rho;
		DAT::tdual_ffloat_1d k_fp;
		typename AT::t_ffloat_1d d_rho;
		typename AT::t_ffloat_1d v_rho;
		typename AT::t_ffloat_1d d_fp;
		HAT::t_ffloat_1d h_rho;
		HAT::t_ffloat_1d h_fp;

src/KOKKOS/pair_eam_fs_kokkos.cpp

+0 −1

Original line number	Diff line number	Diff line
		@@ -109,7 +109,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		v_rho = k_rho.view<DeviceType>();
		type = atomKK->k_type.view<DeviceType>();
		tag = atomKK->k_tag.view<DeviceType>();
		nlocal = atom->nlocal;

src/KOKKOS/pair_eam_fs_kokkos.h

+2 −3

Original line number	Diff line number	Diff line
		@@ -130,11 +130,11 @@ class PairEAMFSKokkos : public PairEAM, public KokkosBase {
		typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

		int need_dup;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
		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*, typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
		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;
		@@ -142,7 +142,6 @@ class PairEAMFSKokkos : public PairEAM, public KokkosBase {
		DAT::tdual_ffloat_1d k_rho;
		DAT::tdual_ffloat_1d k_fp;
		typename AT::t_ffloat_1d d_rho;
		typename AT::t_ffloat_1d v_rho;
		typename AT::t_ffloat_1d d_fp;
		HAT::t_ffloat_1d h_rho;
		HAT::t_ffloat_1d h_fp;

src/KOKKOS/pair_eam_kokkos.cpp

+0 −1

Original line number	Diff line number	Diff line
		@@ -104,7 +104,6 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		v_rho = k_rho.view<DeviceType>();
		type = atomKK->k_type.view<DeviceType>();
		tag = atomKK->k_tag.view<DeviceType>();
		nlocal = atom->nlocal;

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