Merge pull request #373 from stanmoore1/kk_more_bugfixes (207adc39) · Commits · 郑智淋 / lammps

src/KOKKOS/angle_charmm_kokkos.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -70,18 +70,18 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		// reallocate per-atom arrays if necessary

		if (eflag_atom) {
		if(k_eatom.dimension_0()<maxeatom) {
		//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
		memory->destroy_kokkos(k_eatom,eatom);
		memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
		d_eatom = k_eatom.d_view;
		}
		d_eatom = k_eatom.template view<DeviceType>();
		//}
		}
		if (vflag_atom) {
		if(k_vatom.dimension_0()<maxvatom) {
		//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
		memory->destroy_kokkos(k_vatom,vatom);
		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
		d_vatom = k_vatom.d_view;
		}
		d_vatom = k_vatom.template view<DeviceType>();
		//}
		}

		x = atomKK->k_x.view<DeviceType>();

+2 −2

Original line number	Diff line number	Diff line
		@@ -77,12 +77,12 @@ void BondFENEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (eflag_atom) {
		memory->destroy_kokkos(k_eatom,eatom);
		memory->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
		d_eatom = k_eatom.d_view;
		d_eatom = k_eatom.view<DeviceType>();
		}
		if (vflag_atom) {
		memory->destroy_kokkos(k_vatom,vatom);
		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"bond:vatom");
		d_vatom = k_vatom.d_view;
		d_vatom = k_vatom.view<DeviceType>();
		}

		k_k.template sync<DeviceType>();

+2 −2

Original line number	Diff line number	Diff line
		@@ -66,8 +66,8 @@ class BondFENEKokkos : public BondFENE {

		DAT::tdual_efloat_1d k_eatom;
		DAT::tdual_virial_array k_vatom;
		DAT::t_efloat_1d d_eatom;
		DAT::t_virial_array d_vatom;
		typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
		typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

		DAT::tdual_int_scalar k_warning_flag;
		typename AT::t_int_scalar d_warning_flag;

+6 −6

Original line number	Diff line number	Diff line
		@@ -67,18 +67,18 @@ void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		// reallocate per-atom arrays if necessary

		if (eflag_atom) {
		if(k_eatom.dimension_0()<maxeatom) {
		//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
		memory->destroy_kokkos(k_eatom,eatom);
		memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
		d_eatom = k_eatom.d_view;
		}
		d_eatom = k_eatom.template view<DeviceType>();
		//}
		}
		if (vflag_atom) {
		if(k_vatom.dimension_0()<maxvatom) {
		//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
		memory->destroy_kokkos(k_vatom,vatom);
		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
		d_vatom = k_vatom.d_view;
		}
		d_vatom = k_vatom.template view<DeviceType>();
		//}
		}

		// if (eflag \|\| vflag) atomKK->modified(execution_space,datamask_modify);

+8 −8

Original line number	Diff line number	Diff line
		@@ -80,22 +80,22 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		// reallocate per-atom arrays if necessary

		if (eflag_atom) {
		if(k_eatom.dimension_0()<maxeatom) {
		//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
		memory->destroy_kokkos(k_eatom,eatom);
		memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
		d_eatom = k_eatom.d_view;
		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.d_view;
		}
		d_eatom_pair = k_eatom.template view<DeviceType>();
		//}
		}
		if (vflag_atom) {
		if(k_vatom.dimension_0()<maxvatom) {
		//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
		memory->destroy_kokkos(k_vatom,vatom);
		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
		d_vatom = k_vatom.d_view;
		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.d_view;
		}
		d_vatom_pair = k_vatom.template view<DeviceType>();
		//}
		}

		x = atomKK->k_x.view<DeviceType>();