Merge pull request #2035 from stanmoore1/kk_uvm (17f7bf2f) · Commits · 郑智淋 / lammps

src/KOKKOS/angle_charmm_kokkos.cpp

+11 −11

Original line number	Diff line number	Diff line
		@@ -72,21 +72,21 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		//if(k_eatom.extent(0)<maxeatom) { // won't work without adding zero functor
		memoryKK->destroy_kokkos(k_eatom,eatom);
		memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
		d_eatom = k_eatom.template view<DeviceType>();
		d_eatom = k_eatom.template view<KKDeviceType>();
		//}
		}
		if (vflag_atom) {
		//if(k_vatom.extent(0)<maxvatom) { // won't work without adding zero functor
		memoryKK->destroy_kokkos(k_vatom,vatom);
		memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom");
		d_vatom = k_vatom.template view<DeviceType>();
		d_vatom = k_vatom.template view<KKDeviceType>();
		//}
		}

		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		neighborKK->k_anglelist.template sync<DeviceType>();
		anglelist = neighborKK->k_anglelist.view<DeviceType>();
		anglelist = neighborKK->k_anglelist.view<KKDeviceType>();
		int nanglelist = neighborKK->nanglelist;
		nlocal = atom->nlocal;
		newton_bond = force->newton_bond;
		@@ -265,10 +265,10 @@ void AngleCharmmKokkos<DeviceType>::coeff(int narg, char **arg)
		AngleCharmm::coeff(narg, arg);

		int n = atom->nangletypes;
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k("AngleCharmm::k",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_theta0("AngleCharmm::theta0",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k_ub("AngleCharmm::k_ub",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_r_ub("AngleCharmm::r_ub",n+1);
		typename AT::tdual_ffloat_1d k_k("AngleCharmm::k",n+1);
		typename AT::tdual_ffloat_1d k_theta0("AngleCharmm::theta0",n+1);
		typename AT::tdual_ffloat_1d k_k_ub("AngleCharmm::k_ub",n+1);
		typename AT::tdual_ffloat_1d k_r_ub("AngleCharmm::r_ub",n+1);

		d_k = k_k.template view<DeviceType>();
		d_theta0 = k_theta0.template view<DeviceType>();
		@@ -303,10 +303,10 @@ void AngleCharmmKokkos<DeviceType>::read_restart(FILE *fp)
		AngleCharmm::read_restart(fp);

		int n = atom->nangletypes;
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k("AngleCharmm::k",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_theta0("AngleCharmm::theta0",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k_ub("AngleCharmm::k_ub",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_r_ub("AngleCharmm::r_ub",n+1);
		typename AT::tdual_ffloat_1d k_k("AngleCharmm::k",n+1);
		typename AT::tdual_ffloat_1d k_theta0("AngleCharmm::theta0",n+1);
		typename AT::tdual_ffloat_1d k_k_ub("AngleCharmm::k_ub",n+1);
		typename AT::tdual_ffloat_1d k_r_ub("AngleCharmm::r_ub",n+1);

		d_k = k_k.template view<DeviceType>();
		d_theta0 = k_theta0.template view<DeviceType>();

src/KOKKOS/angle_charmm_kokkos.h

+5 −3

Original line number	Diff line number	Diff line
		@@ -63,11 +63,13 @@ class AngleCharmmKokkos : public AngleCharmm {

		typedef ArrayTypes<DeviceType> AT;
		typename AT::t_x_array_randomread x;
		typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;

		typedef typename KKDevice<DeviceType>::value KKDeviceType;
		typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
		typename AT::t_int_2d anglelist;

		Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
		Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
		Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
		Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
		Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
		Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;

src/KOKKOS/bond_harmonic_kokkos.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -69,14 +69,14 @@ void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		//if(k_eatom.extent(0)<maxeatom) { // won't work without adding zero functor
		memoryKK->destroy_kokkos(k_eatom,eatom);
		memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
		d_eatom = k_eatom.template view<DeviceType>();
		d_eatom = k_eatom.template view<KKDeviceType>();
		//}
		}
		if (vflag_atom) {
		//if(k_vatom.extent(0)<maxvatom) { // won't work without adding zero functor
		memoryKK->destroy_kokkos(k_vatom,vatom);
		memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom");
		d_vatom = k_vatom.template view<DeviceType>();
		d_vatom = k_vatom.template view<KKDeviceType>();
		//}
		}

		@@ -204,8 +204,8 @@ void BondHarmonicKokkos<DeviceType>::coeff(int narg, char **arg)
		BondHarmonic::coeff(narg, arg);

		int n = atom->nbondtypes;
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k("BondHarmonic::k",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_r0("BondHarmonic::r0",n+1);
		typename AT::tdual_ffloat_1d k_k("BondHarmonic::k",n+1);
		typename AT::tdual_ffloat_1d k_r0("BondHarmonic::r0",n+1);

		d_k = k_k.template view<DeviceType>();
		d_r0 = k_r0.template view<DeviceType>();
		@@ -231,8 +231,8 @@ void BondHarmonicKokkos<DeviceType>::read_restart(FILE *fp)
		BondHarmonic::read_restart(fp);

		int n = atom->nbondtypes;
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k("BondHarmonic::k",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_r0("BondHarmonic::r0",n+1);
		typename AT::tdual_ffloat_1d k_k("BondHarmonic::k",n+1);
		typename AT::tdual_ffloat_1d k_r0("BondHarmonic::r0",n+1);

		d_k = k_k.template view<DeviceType>();
		d_r0 = k_r0.template view<DeviceType>();

src/KOKKOS/bond_harmonic_kokkos.h

+5 −4

Original line number	Diff line number	Diff line
		@@ -66,10 +66,11 @@ class BondHarmonicKokkos : public BondHarmonic {
		typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
		typename AT::t_int_2d bondlist;

		Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
		Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
		Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
		Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
		typedef typename KKDevice<DeviceType>::value KKDeviceType;
		Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType> k_eatom;
		Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType> k_vatom;
		Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
		Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;

		int nlocal,newton_bond;
		int eflag,vflag;

src/KOKKOS/dihedral_charmm_kokkos.cpp

+22 −22

Original line number	Diff line number	Diff line
		@@ -82,18 +82,18 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		//if(k_eatom.extent(0)<maxeatom) { // won't work without adding zero functor
		memoryKK->destroy_kokkos(k_eatom,eatom);
		memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
		d_eatom = k_eatom.template view<DeviceType>();
		k_eatom_pair = Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType>("dihedral:eatom_pair",maxeatom);
		d_eatom_pair = k_eatom.template view<DeviceType>();
		d_eatom = k_eatom.template view<KKDeviceType>();
		k_eatom_pair = Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,KKDeviceType>("dihedral:eatom_pair",maxeatom);
		d_eatom_pair = k_eatom.template view<KKDeviceType>();
		//}
		}
		if (vflag_atom) {
		//if(k_vatom.extent(0)<maxvatom) { // won't work without adding zero functor
		memoryKK->destroy_kokkos(k_vatom,vatom);
		memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"dihedral:vatom");
		d_vatom = k_vatom.template view<DeviceType>();
		k_vatom_pair = Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType>("dihedral:vatom_pair",maxvatom);
		d_vatom_pair = k_vatom.template view<DeviceType>();
		d_vatom = k_vatom.template view<KKDeviceType>();
		k_vatom_pair = Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,KKDeviceType>("dihedral:vatom_pair",maxvatom);
		d_vatom_pair = k_vatom.template view<KKDeviceType>();
		//}
		}

		@@ -424,12 +424,12 @@ void DihedralCharmmKokkos<DeviceType>::coeff(int narg, char **arg)
		DihedralCharmm::coeff(narg, arg);

		int nd = atom->ndihedraltypes;
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k("DihedralCharmm::k",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_multiplicity("DihedralCharmm::multiplicity",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_shift("DihedralCharmm::shift",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_cos_shift("DihedralCharmm::cos_shift",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_sin_shift("DihedralCharmm::sin_shift",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_weight("DihedralCharmm::weight",nd+1);
		typename AT::tdual_ffloat_1d k_k("DihedralCharmm::k",nd+1);
		typename AT::tdual_ffloat_1d k_multiplicity("DihedralCharmm::multiplicity",nd+1);
		typename AT::tdual_ffloat_1d k_shift("DihedralCharmm::shift",nd+1);
		typename AT::tdual_ffloat_1d k_cos_shift("DihedralCharmm::cos_shift",nd+1);
		typename AT::tdual_ffloat_1d k_sin_shift("DihedralCharmm::sin_shift",nd+1);
		typename AT::tdual_ffloat_1d k_weight("DihedralCharmm::weight",nd+1);

		d_k = k_k.template view<DeviceType>();
		d_multiplicity = k_multiplicity.template view<DeviceType>();
		@@ -473,10 +473,10 @@ void DihedralCharmmKokkos<DeviceType>::init_style()
		DihedralCharmm::init_style();

		int n = atom->ntypes;
		Kokkos::DualView<F_FLOAT**,Kokkos::LayoutRight,DeviceType> k_lj14_1("DihedralCharmm:lj14_1",n+1,n+1);
		Kokkos::DualView<F_FLOAT**,Kokkos::LayoutRight,DeviceType> k_lj14_2("DihedralCharmm:lj14_2",n+1,n+1);
		Kokkos::DualView<F_FLOAT**,Kokkos::LayoutRight,DeviceType> k_lj14_3("DihedralCharmm:lj14_3",n+1,n+1);
		Kokkos::DualView<F_FLOAT**,Kokkos::LayoutRight,DeviceType> k_lj14_4("DihedralCharmm:lj14_4",n+1,n+1);
		DAT::tdual_ffloat_2d k_lj14_1("DihedralCharmm:lj14_1",n+1,n+1);
		DAT::tdual_ffloat_2d k_lj14_2("DihedralCharmm:lj14_2",n+1,n+1);
		DAT::tdual_ffloat_2d k_lj14_3("DihedralCharmm:lj14_3",n+1,n+1);
		DAT::tdual_ffloat_2d k_lj14_4("DihedralCharmm:lj14_4",n+1,n+1);

		d_lj14_1 = k_lj14_1.template view<DeviceType>();
		d_lj14_2 = k_lj14_2.template view<DeviceType>();
		@@ -517,12 +517,12 @@ void DihedralCharmmKokkos<DeviceType>::read_restart(FILE *fp)
		DihedralCharmm::read_restart(fp);

		int nd = atom->ndihedraltypes;
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k("DihedralCharmm::k",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_multiplicity("DihedralCharmm::multiplicity",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_shift("DihedralCharmm::shift",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_cos_shift("DihedralCharmm::cos_shift",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_sin_shift("DihedralCharmm::sin_shift",nd+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_weight("DihedralCharmm::weight",nd+1);
		typename AT::tdual_ffloat_1d k_k("DihedralCharmm::k",nd+1);
		typename AT::tdual_ffloat_1d k_multiplicity("DihedralCharmm::multiplicity",nd+1);
		typename AT::tdual_ffloat_1d k_shift("DihedralCharmm::shift",nd+1);
		typename AT::tdual_ffloat_1d k_cos_shift("DihedralCharmm::cos_shift",nd+1);
		typename AT::tdual_ffloat_1d k_sin_shift("DihedralCharmm::sin_shift",nd+1);
		typename AT::tdual_ffloat_1d k_weight("DihedralCharmm::weight",nd+1);

		d_k = k_k.template view<DeviceType>();
		d_multiplicity = k_multiplicity.template view<DeviceType>();

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